Constructing polymorphic phase boundary for high-performance inorganic photostrictive materials

Chen, Chen; Liu, Wenhao; Guo, Fengwu; He, Xiang; Wang, Lu; Boda, Muzaffar Ahmad; Wang, Xiao; Luo, Junwei; Yi, Zhiguo

doi:10.1038/s41467-025-58100-1

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Published: 21 March 2025

Constructing polymorphic phase boundary for high-performance inorganic photostrictive materials

Nature Communications volume 16, Article number: 2788 (2025) Cite this article

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Abstract

By converting light into mechanical strain, photostrictive materials are expected to define a revolutionary solution to the wireless micro-electromechanical devices. However, the photoinduced strain (photostriction) of most inorganic materials are unsatisfactory as compared to the electric-field-induced strain of ferro/piezoelectric materials. Here, we demonstrate the effective optimization of the photostriction of inorganic materials by constructing polymorphic phase boundary (PPB) in Pb₃V_2-xP_xO₈ compounds. Large photostriction over 0.3% and excellent photostrictive efficiency in the level of 10^-10 m³/W are realized in Pb₃V_2-xP_xO₈ compositions at the PPB region, which perform better than most of the existing inorganic photostrictive materials. Besides, photostriction over 0.1% (same level of piezoelectric strain) can be achieved with light intensity as low as 200 mW/cm². We theoretically reveal that enhanced photostriction arises from photoinduced phase transition driven by Pb-O-V collinearity and V-V dimer formation, and P-doping can facilitate the transition, enabling large deformation at low photoexcitation. This work will accelerate the development of high-performance inorganic photostrictive materials and their applications for optomechanical devices.

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Introduction

By converting light directly into mechanical strain, photostrictive materials show great potentials in developing wireless micro-electromechanical devices, such as light-driven actuators/sensors, photoacoustic devices, light-controlled smart devices^1,2,3. The core actuating and sensing functions of MEMS systems are usually implemented by smart devices based on piezoelectric or magnetostrictive materials, which generally requires complex energy conversion and wire systems, limiting the miniaturization and lightweight of MEMS devices^4,5. Devices based on photostrictive materials are expected to compensate for these shortcomings while offering the benefits of wireless and remote control^6,7,8,9. In order to realize the commercial application of photostrictive devices, it is indispensable to develop materials with excellent photostrictive performance. The performance of photostrictive materials can be evaluated by the photostrictive efficiency η_eff (η_eff = t(ΔL/L)/I), where t is the sample thickness along the illumination direction, ΔL/L is the linear photostriction and I is the light intensity¹. In particular, photostriction ΔL/L is essential for the strain output, while photostrictive efficiency η_eff evaluate the photostrictive materials in terms of light intensity and sample dimensions.

Many inorganic materials, such as semiconductors^10,11, ferroelectrics^12,13,14, ferrites¹⁵ and transition metal oxides^16,17, have been reported to present photostrictive phenomenon, but most of them show photostriction less than 10^-4, which is orders of magnitude smaller than the electric field-driven strains of piezoelectrics. In our previous study, we discovered a large photostriction over 0.4% in Pb₃V₂O₈ that is comparable to the electric field-driven strains of piezoelectrics¹⁸. Such large photostriction comes from the photoinduced phase transition of Pb₃V₂O₈. However, to obtain large photostrictions (over 0.1%) in Pb₃V₂O₈, a light intensity threshold of more than 1000 mW/cm² is required to trigger the photoinduced phase transition, in which case the adverse impact of photothermal effect cannot be overlooked. Therefore, large photostrictions stimulated by simple light excitation like weak intensity and low energy is preferred, in other words, both large photostriction and photostrictive efficiency are indispensable in view of development of optomechanical devices in MEMS.

The polymorphic phase boundary (PPB) is a transition region with multiple coexisting phases, which is sensitive to both composition and temperature¹⁹. By constructing PPB, rapid development of high-performance lead-free piezoelectrics, such as (K,Na)NbO₃-based materials, has been realized in past decade^{20,21,22,23,24}. The phase transition in Pb₃V₂O₈ from room-temperature monoclinic structure to high-temperature rhombohedral structure at around 100 °C can be regarded as a polymorphic phase transition. The relatively high transition temperature is assumed to be the key factor that leads to the extreme threshold of light intensity for the photoinduced phase transition. Therefore, by modulating the transition temperature to form PPB at around room temperature, it may effectively optimize the threshold of the photoinduced phase transition in Pb₃V₂O₈, then obtain large photostriction by simple light excitation.

Here, we demonstrate the construction of PPB near room temperature in Pb₃V₂O₈ ceramics via P-doping. Under illumination by a weak visible light (405, 520 and 655 nm) of 300 mW/cm², large photostrictions around 0.2% can be obtained at the PPB region of the Pb₃V_2-xP_xO₈ (PVPO) compositions (Fig. 1a). Significantly, both the photostriction and η_eff of PVPO compositions at the PPB region are increased by orders of magnitude compared to the pure Pb₃V₂O₈, which are also superior than that of other inorganic photostrictive materials (Fig. 1b). We evidence that the dramatically improved photostrictive performance of PVPO at the PPB region is related to the photoinduced phase transition. In addition, we elucidate the underlying mechanism driving the photoinduced phase transition by combining first-principle DFT calculations and ab initio molecular dynamics simulations.

**Fig. 1: High photostrictive performance Pb₃V_2-xP_xO₈ ceramics.**

Results and Discussion

Construction of PPB

The local X-ray diffraction (XRD) patterns with 2-theta angle ranging from 27° to 30° of Pb₃V_2-xP_xO₈ ceramics are presented in Fig. 2a. For convenience, the Pb₃V_2-xP_xO₈ (x = 0, 0.14, 0.18, 0.2, 0.22, 0.24, 0.26, 1.5 and 1.6) compositions are abbreviated as Px (P0, P0.14, P0.18, P0.2, P0.22, P0.24, P0.26, P1.5 and P1.6) in the following discussion. P0 composition (Pb₃V₂O₈) exhibits typical P2₁/c monoclinic structure, known as β phase (Fig. 2d)²⁵. After P-doping, P0.14 composition exhibits the same monoclinic structure but with higher-angle diffraction peaks due to the smaller ionic radius of P. Besides, negligible diffraction peaks matching the R$\bar{3}$m rhombohedral structure of the high-temperature γ phase (Fig. 2d) of Pb₃V₂O₈ are also detected. By increasing x from 0.14 to 0.26, the diffraction peaks from γ phase show a gradually increasing trend until the P0.24 and P0.26 compositions exhibit pure rhombohedral structure. The P1.5 and P1.6 compositions represent the P rich compounds, which can be regarded as V-doped Pb₃P₂O₈. The XRD patterns of the P1.5 and P1.6 compositions are assigned to R$\bar{3}$m rhombohedral structure and C2/c monoclinic structure, respectively, corresponding to the high-temperature β^* phase and room-temperature α^* phase of Pb₃P₂O₈²⁶. P substitution in Pb₃V₂O₈ shows strong influence on its phase transition temperature, evidenced by the DSC cures given in Fig. 2b. P0 composition shows a β-γ phase transition at around 100 °C. By increasing the P content from x = 0 to 0.26, the transition temperature is gradually reduced till bellow room temperature. It is worth noting that the β-γ transition temperatures for P0.14 to P0.22 compositions are close to room temperature (56.5 to 25.5 °C), which results in the coexistence of β and γ phases at room temperature, indicating the formation of PPB (Fig. 2c).

**Fig. 2: Phase evolution of Pb₃V_2-xP_xO₈ ceramics.**

Photostrictive performance

The photostriction of Pb₃V_2-xP_xO₈ ceramics was measured by using a capacitance dilatometer. Figure 3 present the photostriction results of different Px compositions when illuminated by 405, 520 and 655 nm monochromic lasers with varying light intensities (Supplementary Fig. 2-4). Remarkably, the photostriction of Pb₃V_2-xP_xO₈ compositions varies greatly by adjusting the P content. When illuminated by 405 nm laser, P0 sample exhibits linearly increasing shape expansion as lifting the light intensity from 100 to 800 mW/cm² (Supplementary Fig. 5), the expansion tendency stops at 900 mW/cm², and a sharp shape contraction is observed at 1200 mW/cm². According to our previous findings, the sharp shift from light-induced expansion to contraction in Pb₃V₂O₈ is attributed to the photo-triggered transition from β phase to γ phase¹⁸. After P-doping from x = 0.14 to 0.22, all the samples show only shape contraction even when applying low light intensity of 100 mW/cm², and the contraction gradually increases and tends to become saturation as increasing the light intensity up to 1400 mW/cm². By further increasing x to 0.24 and 0.26, both samples show linear expansion within the light intensity range. As for P rich compositions, P1.5 sample exhibits light-induced shape expansion, while P1.6 sample shows light-induced shape contraction.

P0 composition shows strong absorption to 405 nm light and gradually decreased absorption to 520 and 655 nm lights (Supplementary Fig. 6). After P-doping, the light absorption to 520 and 655 nm lights for Px compositions is further reduced. Correspondingly, the photostriction behaviors under 520 and 655 nm lasers show obvious difference to that under 455 nm laser. P0 sample show only shape expansion to both 520 and 655 nm lasers within the light intensity range. The maximum light intensity for 520 nm (2000 mW/cm²) and 655 nm (1400 mW/cm²) lights is not strong enough to trigger the phase transition to shift to shape contraction, which is due to the reduced light absorption to 520 and 655 nm lights. But under 520 nm laser illumination at 2000 mW/cm², P0 sample exhibits a transient large expansion around 0.04% but stabilizes at 0.015% (Supplementary Fig. 7), which probably indicates the tipping point of the phase transition. In contrast, P0.14 to P0.22 samples all show shape contraction to both 520 and 655 nm lasers, which is similar to the behavior under 405 nm laser, but the deformation strength and the variation trend with light intensity are slightly different due to the difference in light absorption. P0.24, P0.26 and P1.5 compositions exhibit linearly increasing expansion as lifting the light intensity (Supplementary Fig. 8-9), and P1.6 sample show gradually increasing contraction, which is also similar to the behavior under 405 nm laser, but the deformation strength is obviously reduced, especially for 655 nm laser.

The distinct photostriction behaviors of Pb₃V_2-xP_xO₈ ceramics are highly correlated with their phase structures. In particular, Px compositions in the PPB region (x = 0.14 to 0.22) generally exhibits much stronger photostrictions. The photostriction of P0 sample shifts from expansion to contraction at 1200 mW/cm² for 405 nm laser. Correspondingly, the sample temperature rises to approximately 55 °C due to photothermal effect (Supplementary Fig. 10), which is much lower than its thermal phase transition temperature (100 °C, Fig. 2b), indicating the contribution from photoinduced phase transition. Consequently, if the thermal phase transition temperature of Pb₃V₂O₈ is reduced, the corresponding threshold of light intensity for the photo-triggered phase transition will also be reduced. As evidenced by the experimental results, P0.14 to P0.22 compositions at the PPB region, with reduced β-to-γ transition temperature from 56.5 to 25.5 °C, show shape contraction even when illuminated by 100 mW/cm² light, indicating that the photo-triggered phase transition can be produced by weak light intensity with less influence from photothermal effect (Supplementary Fig. 10). As for P0.24, P0.26 and P1.5 compositions with γ phase at room temperature, they only show light-induced expansion due to the general photostrictive effect, because theoretically there is no contribution from photo-triggered phase transition. In case of P1.6 composition, which shows monoclinic α^* phase of Pb₃P₂O₈, it also exhibits light-induced contraction due to the photo-triggered phase transition from α^* to β^*. However, due to the less volumetric changes in α^*-to-β^* phase transition in comparison to that in β-to-γ phase transition, the light-induced shape contraction of P1.6 sample is much smaller than that of P0.14 to P0.22 samples.

Figure 4a–c present the comparison of the photostriction of Px compositions as a function of light intensity for 405, 520, and 655 nm light, respectively. In general, the photostriction of Px compositions within the PPB region is one order of magnitude larger than other compositions. For 405 nm light, at 1400 mW/cm², P1.5 sample presents the maximum expansion of 0.09%, while P0.14 to P0.22 compositions show maximum contraction in the range of -0.3 to -0.4%. It is worth noting that, even at low light intensity of 300 mW/cm², P0.2 and P0.22 samples still exhibit a contraction over -0.2%. In particular, when the light intensity is increased from 100 to 200 mW/cm², the photostriction of P0.22 sample exhibits a significant increase of about one order of magnitude from -0.02% to -0.18%. For 520 nm light, at 2000 mW/cm², P0.24 sample exhibits the largest expansion of 0.06%, and P0.2 sample show the maximum contraction of -0.57%. When the light intensity is above 300 mW/cm², P0.18, P0.2 and P0.22 samples all show large contraction over -0.1%. Notably, P0.22 sample exhibits almost light-intensity independent deformation around -0.2% when changing the light intensity from 300 to 2000 mW/cm². When illuminated by 655 nm laser at 1400 mW/cm², P0 sample shows the largest expansion of 0.018%, and P0.18 sample exhibits the maximum contraction of -0.35%. In addition, P0.18 sample presents a large increase of the photostriction from -0.018% to -0.11% as just increasing the light intensity from 100 to 200 mW/cm². P0.18 sample shows the best photostrictive performance for 655 nm light, whereas P0.2 and P0.22 samples show obvious degradation in photostriction due to their reduced light absorption to 655 nm light (Supplementary Fig. 6).

**Fig. 4: The light intensity and time dependent behavior of photostriction.**

Figure 4d presents the single optical cycle of the photostriction when illuminated by 405, 520 and 655 nm lasers, respectively. The rising time of the photostriction is about 6 s, and the decaying time is about 7.5 s. The change in laser wavelength shows less influence on the photostrictive response time. The photostrictive response time of Pb₃V_2-xP_xO₈ ceramics is faster than that (dozens of seconds to minutes) of most organic photostrictive polymers and comparable to the response time (several seconds) of ferroelectric photostrictive materials^1,2,27,28. To reveal the possible hysteresis in the photostrictive response, we collected the photostriction of P0.22 sample by first increasing the light intensity from 100 to 1000 mW/cm² and then decreasing it back to 100 mW/cm² (Supplementary Fig. 11). There is a slight hysteresis in the high-intensity section between the rising curve and decline curve, which may be due to the thermal effect, but overall the hysteresis of the photostrictive response of Pb₃V_2-xP_xO₈ ceramics is not significant.

The photostriction cycling stability of Pb₃V_2-xP_xO₈ ceramics was evaluated by continuously switching the light on and off for 24 hours. Under 405 nm laser illumination at 300 mW/cm², the photostriction of P0.22 sample shows good cycling stability and no obvious degeneration within the measuring cycles (Fig. 4e). The temperature variation of the sample during the cycling tests is given in Supplementary Fig. 12a, which also exhibits good cycling stability. In addition, the sample was continuously illuminated for 24 hours under 405 nm at 300 mW/cm² to evaluate the long-term stability of the photostriction (Supplementary Fig. 12b). The photostriction curve exhibits slight fluctuations, which may be due to the vibration interference from the external environment, but overall the photostriction of the sample shows good long-term stability. The stability and reproducibility of the photostriction were also verified by repeatedly measuring the sample after a certain period of time (Fig. 4f). After 100 days, the photostriction of P0.22 sample shows negligible degradation.

The calculated photostrictive efficiency η_eff of Pb₃V_2-xP_xO₈ under different light conditions is given in Supplementary Fig. 13. The η_eff of P0 samples is in the level of 10^-12 m³/W. By constructing PPB via P-doping, the η_eff of P0.18 to P0.22 compositions are significantly improved to be above 10^-10 m³/W. P0.22 sample shows the best η_eff about 1.75 × 10^-10 m³/W for 405 nm laser at 200 mW/cm². P0.2 sample exhibits the largest η_eff about 1.3 × 10^-10 m³/W for 520 nm laser at 600 mW/cm². And P0.18 gives the largest η_eff about 1.24 × 10^-10 m³/W for 655 nm laser at 300 mW/cm². Figure 1b presents the comparison of the photostrictive efficiency and photostriction of PVPO ceramics to most reported inorganic materials (see Supplementary Table 1 for more details). The η_eff of different inorganic materials varies greatly, ranging from 10^-26 to 10^-11 m³/W². Among the inorganic photostrictive materials, semiconductors show the lowest photostrictive efficiency, below 10^-12 m³/W, and most ferroelectrics and transition metal oxides generally show larger photostrictive efficiency, around 10^-13 to 10^-11 m³/W. Here, the η_eff over 10^-10 m³/W of Px compositions at the PPB region is superior to other inorganic materials (Fig. 1b). In addition, although some materials also show large photostriction above 0.1%, but due to their lower photostrictive efficiency, strong light intensity (over 2000 mW/cm²) is generally required to achieve such large photostriction. For instance, SrRuO₃ film was reported to show a large photostriction about 1.12% when illuminated by 532 nm light at 62500 mW/cm² ^17,29, in which case the photothermal effect is very prominent and the contribution from thermal expansion should not be overlooked. Instead, by constructing PPB in PVPO ceramics, large photostriction above 0.1% can be realized by weak light intensity as low as 200 mW/cm². Furthermore, the photostrictive performance of PVPO ceramics is comparable to that of the emerging organic-inorganic halide perovskites (Fig. 1b and Supplementary Table 1), while it doesn’t raise concerns regarding thermal stability and moisture resistance, making it a better candidate for practical applications.

Photoinduced structural evolution

The markedly improved photostriction performance of Pb₃V_2-xP_xO₈ compositions in the PPB region is believed to be closely related to the photoinduced β-to-γ phase transition, therefore we further conducted a in situ XRD measurement to investigate the phase structural evolution. Figure 5a presents the in situ XRD patterns of P0.18 sample under 405 nm laser illumination, which clearly illustrate the evolution of the phase structure from being predominantly β phase to predominantly γ phase with the gradual increase of laser intensity from 0 to 1000 mW/cm². Disregarding the grain orientation of the ceramic sample, the phase fraction between β and γ phases is estimated by comparing the principal diffraction peaks corresponding to each phase (Fig. 5b). Figure 5c presents the phase fraction as a function of light intensity. Even at low laser intensity of 200 mW/cm², there is a considerable change in the phase fraction, while at high light intensity above 800 mW/cm², the phase fraction of γ phase is significantly increased to approximately 0.9. In addition, we also collected the in situ XRD measurement of P0.18 sample by using 655 nm laser source (Supplementary Fig. 14). The corresponding phase fraction diagram (Supplementary Fig. 16a) shows that, compared to the 405 nm laser source, the 655 nm laser source induces an increased formation of γ phase at low laser intensity of 200 mW/cm². This phenomenon aligns with the photostriction results that a larger photostriction was obtained by 655 nm laser illumination at 200 mW/cm² for P0.18 sample (Fig. 4a, c). Besides, the in situ XRD patterns of P0.2 sample, which contains a higher phase fraction of γ phase, shows that most of the β phase in P0.2 sample has already transformed into the γ phase when illuminated by 405 nm laser at 400 mW/cm² (Supplementary Fig. 15 and the Supplementary Fig. 16b). With the increase of light intensity, the rapid increase in the phase fraction of γ phase, followed by a saturation trend, is also aligns with the variation trend in its photostriction (Fig. 4a). These results unambiguously confirm that the significant photostriction of PVPO compositions at the PPB region is closely linked to the photoinduced structural evolution.

**Fig. 5: Structural evolution of Pb₃V_2-xP_xO₈ ceramics under light stimulus.**

We establish a simple mode to relate the photostriction (ΔL/L) with the phase fraction changes as following:

$$\frac{\varDelta L}{L}=\root 3 \of{{\frac{{f}_{{{{\rm{I}}}}}\left({V}_{{{{\rm{\gamma }}}}}-{V}_{{{{\rm{\beta }}}}}\right)}{{f}_{{{{\rm{\beta }}}}}{V}_{{{{\rm{\beta }}}}}+\left(1-{f}_{{{{\rm{\beta }}}}}\right){V}_{{{{\rm{\gamma }}}}}}+1}}-1$$

(1)

where f_β the phase fraction of β phase in Pb₃V_2-xP_xO₈ ceramics in steady state (without illumination), f_I is the phase fraction of photoinduced γ phase under illumination by light intensity I, V_β and V_γ are the cell volume of the β and γ phases, respectively. The detailed derivation of the above equation is given in the Supplementary Discussion. The photostriction ΔL/L of Pb₃V_2-xP_xO₈ compositions based on the theory of photoinduced phase evolution can be calculated using Eq. 1. Figure 5d gives the comparison between the measured photostriction and calculated photostriction for P0.18 sample when illuminated by 405 nm laser. Both the magnitude of the measured photostriction and its variation trend with light intensity agree well with the calculated photostriction. This result also provides a solid evidence supporting the theory that the significant photostriction of PVPO compositions at the PPB region originates from the photoinduced structural evolution.

Laser-power-dependent Raman measurement is also conducted to reveal the light-induced structural evolution in Pb₃V_2-xP_xO₈ ceramics (Supplementary Fig. 17). Figure 5e presents the variations of the v₂(E) Raman mode for P0.18 and P0.22 samples. When the Raman laser power is less than 2 mW, P0.18 sample exhibits a Raman peak centered at ~324 cm^-1 accompanied by a shoulder peak at ~305 cm^-1 due to the doubly degenerate v₂(E) vibrations, assigned to the low symmetry β phase^30,31. When the laser power is increased to 10 mW, the doubly v₂(E) peaks merge into one peak centered at ~315 cm^-1 due to the structural evolution into higher symmetry γ phase, revealing the photo-triggered phase transition. As for P0.22 sample dominated by γ phase, under very weak laser power of 0.02 mW, it slightly shows the doubly degenerate v₂(E) feature of β phase, and transfers to the single v₂(E) peak of γ phase at laser power of 0.1 mW, which explains its better photostriction performance under weak light intensity (Fig. 4a–c).

Theoretical modeling

To reveal the underlying mechanism driving the photoinduced phase changes in Pb₃V_2-xP_xO₈, we performed a comprehensive theoretical analysis by combining first-principle DFT calculations and ab initio molecular dynamics (AIMD) simulations. Through DFT calculations, Yang et al. recently proposed that large photostriction can be obtained near the phase transition boundary of BiFeO₃ ferroelectric films, which is attributed to the convers piezoelectric effect³². However, theoretically, the convers piezoelectric effect cannot be the fundamental reason for the photostriction of Pb₃V_2-xP_xO₈ compositions, as they are centrosymmetric and lack of ferro/piezoelectricity. We first performed first-principle DFT calculations (see Methods for details) to understand the effect of P-doping on the photostriction of Pb₃V_2-xP_xO₈ compositions. We obtain the energy difference between β and γ phases at different P-doping through DFT calculation. The results show that the energy difference between β and γ phases gradually decreases with the increase of P content, reaching a minimum at P0.16 (Fig. 6a). Additionally, we have employed the constrained electronic occupation number scheme to calculate the energy difference under various electronic excitation conditions (Fig. 6a). Under the excited states, we observe that as P content increases, the energy difference initially decreases and reaches a local minimum between P0.11 and P0.22. This suggests that P-doping within this range effectively facilitates the structural transition from the β to γ phase, which is consistent with our experimental observations.

**Fig. 6: Photostriction of Pb₃V_2-xP_xO₈ from first-principle DFT calculations.**

We further perform ab initio molecular dynamics (AIMD) simulations to investigate the structural volume evolution in the P0 and P0.1875 systems (see Methods, Supplementary Fig. 18-20). Figure 6b shows the average volume relative change from 400 fs to 1000 fs of P0 and P0.1875 as a function of the percentage ($\eta$) of the excited electrons. As the electronic excitation increases, the volume change of P0 system initially expands, followed by a rapid contraction, consistent with our previous findings¹⁸. In contrast, the P0.1875 system exhibits an initial volume contraction at 0.76% photoexcitation, which aligns with our experimental results. However, at 1.2% photoexcitation, a slight expansion is observed, differing from experimental observation due to the limitations of a short timescale simulation, as discussed in detail below. Finally, the volume change in the P0.1875 system rapidly decreases with further increases in photoexcitation. Notably, throughout our simulations, the lattice temperature remains around 27 °C (Supplementary Fig. 21), indicating a nonthermal effect.

To reveal the underlying microscopic mechanism driving the photoinduced phase transition, we further analyze the atomic structural dynamics based on AIMD simulations. In the initial β phase (Fig. 7a), one Pb atom (labeled Pb(1)) is coordinated by five oxygen atoms, forming a distorted trigonal bipyramid, while another Pb atom (labeled Pb(2)) is surrounded by eight oxygen atoms in an 8-fold coordination environment, and the V atom (labeled V) is tetrahedrally coordinated with four oxygen atoms. At low photoexcitation, in P0 system, the partial Pb(1)-O bonds are broken (as indicated by the grey lines in Fig. 7c, the red cross in Fig. 7a, and Supplementary Fig. 22) due to the photoexcited atomic driving force (red arrow in Fig. 7a), resulting in an increase of the lattice parameter a (Supplementary Fig. 18a). Simultaneously, the distance between the two Pb atoms is reduced, leading to a decrease in the lattice parameters b and c (Supplementary Fig. 18b, c). Ultimately, the dissociation of partial Pb(1)-O bonds plays a more significant role in driving the structural expansion. The microscopic mechanism is consistent with our previous work¹⁸. Most notably, in P0.1875 system, not only are the partial Pb(1)-O bonds are broken, but the Pb(2)-O bonds also undergo more pronounced dissociation (as shown by the red lines in Fig. 7d, the red crosses in Fig. 7b, and Supplementary Fig. 23). The breaking of the Pb(2)-O bonds causes the V-O bonds along the b-axis to approach nearly 0 Å (Fig. 7f and Supplementary Fig. 24), resulting in the Pb-O-V chain becoming collinear (see the lower pattern in Fig. 7b). This collinear behavior further decreases the lattice parameter b (Supplementary Fig. 20), leading to a volume shrinkage in the P0.1875 doping system at lower photoexcitation. Notably, Pb-O-V collinear does not occur in the P0 system (Fig. 7e and Supplementary Fig. 24). In fact, the photoinduced Pb-O-V collinearity resembles the Pb-O-V bonding structure in the γ phase, suggesting that Pb-O-V can be viewed as a precursor for the transition from the β to γ phase (see Supplementary Fig. 25). At 1.2% photoexcitation, the slight volume expansion is attributed to the breaking of both Pb(1)-O and Pb(2)-O bonds, which increases the lattice parameters a and c, exceeding the reduction in the lattice parameter b due to the Pb-O-V collinearity. However, due to the shorter timescale of our simulations, fewer Pb-O-V collinear precursors are formed. In contrast, our experimental setup utilizes continuous light irradiation, which generates more Pb-O-V collinear precursors, thereby facilitating the transition from the β to γ phase. As increasing the laser intensity in photostriction measurement, the formation of these photoinduced precursors gradually increases, contributing to the observed shape contraction in the P-doped compositions at the PPB region.

**Fig. 7: Evolution of atomic structure and bond length at lower photoexcitation of P0 and P0.1875.**

At higher photoexcitation, the volumes of both P0 and P0.1875 exhibit a rapid contraction (Fig. 6b). In our previous work, we demonstrated that at higher excitations, the interatomic forces from photoexcited electrons drive the V-O bonds to stretch, which in turn causes a gradual decrease in the V-V distance, leading to the formation of V-V dimers. Here, we observe similar behavior, with the V-V and P-V bond lengths shortening to form dimers in both P0 and P0.1875 (Fig. 8, Supplementary Fig. 26-27), contributing to a reduction in the lattice parameter a (Supplementary Figs. 18 and 20). At 2.5% photoexcitation, the average contraction of the V-V bond length in the P0.1875 system is larger than that in the undoped P system, leading to a more significant overall volume shrinkage in P0.1875 (Fig. 8d, e). This simulation results are also consistent with the experimental observations that the Pb₃V_2-xP_xO₈ compositions at the PPB region exhibits stronger photostriction under illumination at higher laser intensities.

**Fig. 8: Evolution of structure and bond length at higher photoexcitation.**

In summary, we show that the photostrictive performance of Pb₃V_2-xP_xO₈ ceramics is remarkably improved by modulating the monoclinic-rhombohedral PPB. PVPO compositions at the PPB region show extraordinary photostriction over 0.1% (same level of piezoelectric strain) even when excited by light intensity as low as 200 mW/cm². Correspondingly, the photostrictive efficiency η_eff is also improved by orders of magnitude to 10^-10 m³/W, superior than that of most reported inorganic photostrictive materials. The in situ XRD patterns and Raman spectra of PVPO compositions confirms that their extraordinary photostrictive performance at the PPB region is associated with the photoinduced β-to-γ phase transition. The DFT calculations indicate that P-doping can facilitate the structural transition from β to γ phase, and the AIMD simulations reveal that the photoinduced phase transition is driven by the dissociation of Pb-O and V-O bonds followed by the formation of Pb-O-V collinearity and V-V dimers. We also provide an initial demonstration of the potential of Pb₃V_2-xP_xO₈ compounds in the field of photoactuation through a simple optical path control device (see Supplementary Discussion and Supplementary Fig. 28-30 for details). The unique tunability of the photostriction in Pb₃V_2-xP_xO₈ ceramics illustrates the effectiveness of photoinduced phase transition in developing high-performance inorganic photostrictive materials, which will also accelerate the application of photostrictive materials for optomechanical devices in MEMS field.

Methods

Fabrication of Ceramics

High purity PbO (99.9%, Aladdin), V₂O₅ (99.0%, Aladdin) and (NH₄)H₂PO₄ (99.0%, Aladdin) were used as raw materials. To prepare the initial Pb₃V₂O₈ and Pb₃P₂O₈ powders, the stoichiometrically weighed PbO, V₂O₅ and (NH₄)H₂PO₄ powders were mixed by ball-milling with ethanol at 350 rpm for 10 h and dried in oven at 70 °C for 10 h, then the dried mixtures were calcined at 600 °C for 6 h in air by a muffle furnace.

Then, the as-prepared Pb₃V₂O₈ and Pb₃P₂O₈ powders were used as starting materials to prepare a series of Pb₃V_2-xP_xO₈ (x = 0, 0.14, 0.18, 0.2, 0.22, 0.24, 0.26, 1.5 and 1.6) powders. The stoichiometrically weighed Pb₃V₂O₈ and Pb₃P₂O₈ powders were mixed by ball-milling with ethanol at 350 rpm for 10 h and dried in oven at 70 °C for 10 h, then the dried mixtures were calcined at 600 °C for 6 h in air by a muffle furnace. To fabricate the Pb₃V_2-xP_xO₈ ceramics, the calcined powders were ball-milled in ethanol at 350 rpm for 10 h. After drying in oven at 70 °C for 10 h, the powders were granulated by adding 5 wt% polyvinyl alcohol (PVA), then pressed into 10 mm pellets under 6 MPa. The Pb₃V_2-xP_xO₈ pellets were heated to 550 °C in air by a muffle furnace with a heating rate of 5 °C min^-1 and dwelled for 4 h to eliminate the binder, then sintered at 700–800 °C for 4 h.

Characterization

A high-resolution X-ray diffractometer (Bruker D8 Advance, Germany) was used to identify the phase structure of Pb₃V_2-xP_xO₈ ceramics. The in situ XRD patterns of Pb₃V_2-xP_xO₈ ceramics under external light illumination were collected by micro-focused two-dimensional X-ray diffractometer (Bruker D8 Discover, Germany). DSC curves was measured by a METTLER TOLEDO DSC 3+ with a heating rate of 10 °C/min under nitrogen atmosphere. The UV-vis absorption spectrum was collected using the diffuse reflection method on a PerkinElmer Lambda 950 UV/VIS/NIR spectrometer with an integrating sphere covered with BaSO₄ as a reference. The variable power Raman spectra were measured using a laser Raman spectrometer (Renishaw inVia, England) with 532 nm laser source. The hardness and Young’s modulus were measured by Nanoindenter (G200, Keysight Technologies, USA) equipped with a Berkovich diamond indenter. The constant stiffness data were measured at a vibration tip with a frequency of 42 Hz and an amplitude of 2 nm. The data of hardness and Young’s modulus was averaged from 8 indentation tests for each sample to improve measurement accuracy. The dielectric constant was collected by an LCR meter (TH2818, Tonghui, China).

Measurement of light-induced shape deformation

The light-induced shape deformation was measured by a capacitance dilatometer. The Pb₃V_2-xP_xO₈ ceramics were cut into a 7 mm × 2 mm × 0.2 mm chip. The light-induced deformation was measured along the length direction. One side of the sample was attached to a fixed end of the sample holder, and the other free end of the sample was touched with the movable electrode of the capacitance cell. The light-induced deformation was measured along the length direction by monitoring the capacitance change of the capacitance cell, where the capacitance was recorded by an LCR meter (TH2818, Tonghui, China). Monochromic laser lights (405, 520 and 655 nm) were applied as irradiation sources (LASEVER, China). The laser intensity was verified by a light power meter. The applied laser was perpendicularly illuminated on the surface of the free end side of the sample. All the lasers show an elliptical spot, and the spot sizes are 3.2 mm (minor axis) × 4.0 mm (major axis) for 405 nm laser, 2 mm (minor axis) × 2.7 mm (major axis) for 520 nm laser, and 2.6 mm (minor axis) × 4 mm (major axis) for 655 nm laser. The minor axis of the laser spot is parallel to the length direction of the sample. Therefore, the effective illuminated areas of the sample are approximately 3.2 × 2 mm², 2 × 2 mm² and 2.6 × 2 mm² for 405, 520 and 655 nm lasers, respectively. The temperature variation of the illuminated area was monitored by a k-type thermal couple.

DFT calculations

Using norm-conserving pseudopotentials (NCPPs) and the PBE functional³³, we conducted DFT calculations with a plane-wave nonlocal pseudopotential Hamiltonian, implemented in the PWmat code³⁴. The wave functions were expanded on a plane-wave basis with an energy cutoff of 100 Ry. For both the β and γ phases of Pb₃V_2-xP_xO₈, a 234-atom supercell was used, with a single k-point grid for Brillouin zone sampling. Since the P-doped Pb₃V_2-xP_xO₈ system forms an alloy, we applied the special quasirandom structures method to achieve a stable structure at different P-doping^35,36. Finally, we calculated the energy difference between the β and γ phases across varying P content under the ground state. Additionally, we applied the constrained electronic occupation number scheme to calculate the energy difference between the β and γ phases under various electronic excitations³².

AIMD simulations

Furthermore, we conducted AIMD simulations of optically excited systems within a constrained DFT framework¹⁸. We take valence electrons into the conduction bands to simulate the photoexcited states, leaving corresponding holes in the valence bands. During our AIMD simulations, the photoexcited holes and electrons are conserved. The AIMD simulations under photoexcitation were carried out in an NPT ensemble at a constant temperature of 30 °C, using a time step of 1 fs. A 208-atom supercell was employed for Pb₃V_2-xP_xO₈, with a single k-point grid used to sample the Brillouin zone. To simulate photoexcitation, we initialized the excited state by promoting valence electrons to the conduction band. The PBE pseudopotentials included 1856 valence electrons for the 208-atom Pb₃V₂O₈ system, and 1832 valence electrons for the 208-atom Pb₃V_1.8125P_0.1875O₈ system. For example, at 0.75% excitation, approximately 14 electrons were promoted from the valence band to the conduction band.

Data availability

The data supporting this study are provided with this paper, supplementary information, and source data files. Access to the raw experimental and DFT data generated in this study can be obtained by request to the corresponding author due to file size considerations. Source data are provided with this paper.

Code availability

The AIMD CODE has been integrated into the PWmat package. The PWmat software can also be accessed directly from http://www.pwmat.com.

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Acknowledgements

This work was financially supported by the Natural Science Foundation of Shanghai (22ZR1471200, C.C.), the National Natural Science Foundation of China (52372130, Z.Y.; 12474076, J.L. and W.L.;12204470, J.L. and W.L.; 52250410356, M.A.B.), and the Future Partner Special Project of the Chinese Academy of Sciences (Grant No. 030GJHZ2023076FN, C.C.).

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These authors contributed equally: Chen Chen, Wenhao Liu.

Authors and Affiliations

State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, China
Chen Chen, Xiang He, Lu Wang, Muzaffar Ahmad Boda, Xiao Wang & Zhiguo Yi
State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China
Wenhao Liu, Fengwu Guo & Junwei Luo
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, China
Zhiguo Yi

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Contributions

C.C. did most of the experiments unless stated hereafter. W.L. and F.G. conducted the AIMD simulations and corresponding analysis. X.H. and L.W. helped with the sample preparation. M.A.B. assisted in the photostriction measurement. X.W. contributed to the UV-vis and DSC measurement and analysis. C.C. and Z.Y. conceived the main idea. J.L. and W.L. directed and supervised the DFT calculations. The original manuscript was drafted by C.C. with input from all the authors. C.C., W.L., J.L. and Z.Y. revised the manuscript. All authors discussed the results and approved the manuscript.

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Correspondence to Chen Chen, Junwei Luo or Zhiguo Yi.

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Chen, C., Liu, W., Guo, F. et al. Constructing polymorphic phase boundary for high-performance inorganic photostrictive materials. Nat Commun 16, 2788 (2025). https://doi.org/10.1038/s41467-025-58100-1

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Received: 07 May 2024
Accepted: 12 March 2025
Published: 21 March 2025
DOI: https://doi.org/10.1038/s41467-025-58100-1

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Introduction

Results and Discussion

Construction of PPB

Photostrictive performance

Photoinduced structural evolution

Theoretical modeling

Methods

Fabrication of Ceramics

Characterization

Measurement of light-induced shape deformation

DFT calculations

AIMD simulations

Data availability

Code availability

References

Acknowledgements

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