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Synergistic optoelectronic and thermoelectric performance in Rb2AsAuBr6 and Rb2AsAuCl6 double perovskites for multifunctional energy conversion
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  • Published: 11 March 2026

Synergistic optoelectronic and thermoelectric performance in Rb2AsAuBr6 and Rb2AsAuCl6 double perovskites for multifunctional energy conversion

  • K. Bouferrache1,2,
  • M. A. Ghebouli1,3,
  • M. Fatmi1,
  • Ghadah Sheetah4,
  • S. Alomairy5,
  • Mustafa Jaipallah Abdelmageed Abualreish6,
  • Aseel Smerat7 &
  • …
  • Murat Yaylacı8,9 

Scientific Reports , Article number:  (2026) Cite this article

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Subjects

  • Energy science and technology
  • Materials science
  • Physics

Abstract

In this work, we use density functional theory (DFT) to thoroughly analyze the structural, electrical, optical, and thermoelectric characteristics of halide double perovskites Rb2AsAuX4 (X = Br, Cl). Both compounds’ structural stability is confirmed by the optimized lattice characteristics, with Rb2AsAuBr4 showing somewhat larger cell dimensions than Rb2AsAuCl4. Indirect band gaps of 0.338 eV (Br) and 0.885 eV (Cl), which are within the optimal range for solar applications, are shown by electronic band structure simulations. Strong absorption coefficients in the visible region above 1.2 × 101 cm−1 are shown in optical spectra, suggesting great potential for solar energy harvesting. High Seebeck coefficients of up to 310 μV/K (Br) and 285 μV/K (Cl) at ambient temperature are shown by thermoelectric analysis, together with electrical conductivities that facilitate effective charge transfer. Thermoelectric performance is further improved by the comparatively low thermal conductivity (0.9–1.1 W/m·K). Together, our findings demonstrate Rb2AsAuX4’s versatility and establish Rb2AsAuBr6 and Rb2AsAuCl4 as viable options for next optoelectronic and energy-harvesting applications.

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Data availability

Data underlying the results presented in this paper are not publicly available at this time but may be obtained from the corresponding author (fatmimessaud@yahoo.fr) upon reasonable request.

References

  1. King, G. & Woodward, P. M. Cation ordering in perovskites. J. Mater. Chem. 20(28), 5785–5796. https://doi.org/10.1039/B926757C (2010).

    Google Scholar 

  2. Zhao, X. G. et al. Design of lead-free inorganic halide perovskites for solar cells via cation-transmutation. J. Am. Chem. Soc. 139(7), 2630–2638. https://doi.org/10.1021/jacs.6b09645 (2017).

    Google Scholar 

  3. Volonakis, G. et al. Lead-free halide double perovskites via heterovalent substitution of noble metals. J. Phys. Chem. Lett. 7(7), 1254–1259. https://doi.org/10.1021/acs.jpclett.6b00376 (2016).

    Google Scholar 

  4. Slavney, A. H., Hu, T., Lindenberg, A. M. & Karunadasa, H. I. A bismuth-halide double perovskite with long carrier recombination lifetime for photovoltaic applications. J. Am. Chem. Soc. 138(7), 2138–2141. https://doi.org/10.1021/jacs.5b13294 (2016).

    Google Scholar 

  5. Filip, M. R., Hillman, S., Haghighirad, A. A., Snaith, H. J. & Giustino, F. Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment. J. Phys. Chem. Lett. 7(13), 2579–2585. https://doi.org/10.1021/acs.jpclett.6b01041 (2016).

    Google Scholar 

  6. Meng, W. et al. Parity-forbidden transitions and their impact on the optical absorption properties of lead-free metal halide perovskites and double perovskites. J. Phys. Chem. Lett. 7(23), 4848–4852. https://doi.org/10.1021/acs.jpclett.7b01042 (2016).

    Google Scholar 

  7. Wei, F. et al. The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA) 2 KBiCl 6 (MA= methylammonium). Mater. Horizons 4(6), 1091–1094. https://doi.org/10.1039/C6MH00053C (2017).

    Google Scholar 

  8. Tran, T. T., Panella, J. R., Chamorro, J. R., Morey, J. R. & Queen, T. M. Designing indirect–direct bandgap transitions in double perovskites. Mater. Horizons 4(4), 688–693. https://doi.org/10.1039/C7MH00239D (2017).

    Google Scholar 

  9. Xiao, Z. et al. Intrinsic instability of Cs2In (I) M (III) X6 (M= Bi, Sb; X= halogen) double perovskites: A combined density functional theory and experimental study. J. Am. Chem. Soc. 139(17), 6054–6057. https://doi.org/10.1021/jacs.7b02227 (2017).

    Google Scholar 

  10. Zhou, J. et al. Composition design, optical gap and stability investigations of lead-free halide double perovskite Cs2AgInCl6. J. Mater. Chem. A 5(29), 15031–15037. https://doi.org/10.1039/C7TA04690A (2017).

    Google Scholar 

  11. Zhao, S., Yamamoto, K., Iikubo, S., Hayashi, S. & Ma, T. First-principles study of electronic and optical properties of lead-free double perovskites Cs2NaBX6 (B= Sb, Bi; X= Cl, Br, I). J. Phys. Chem. Solids 117, 117–121. https://doi.org/10.1016/j.jpcs.2018.02.032 (2018).

    Google Scholar 

  12. Du, K. Z., Meng, W., Wang, X., Yan, Y. & Mitzi, D. B. Bandgap engineering of lead-free double perovskite Cs2AgBiBr6 through trivalent metal alloying. Angew. Chem. 129(28), 8270–8274. https://doi.org/10.1002/ange.201703970 (2017).

    Google Scholar 

  13. Greul, E., Petrus, M. L., Binek, A., Docampo, P. & Bein, T. Highly stable, phase pure Cs2AgBiBr6 double perovskite thin films for optoelectronic applications. J. Mater. Chem. A 5(37), 19972–19981. https://doi.org/10.1039/C7TA06816F (2017).

    Google Scholar 

  14. Ning, W. et al. Long electron–hole diffusion length in high-quality lead-free double perovskite films. Adv. Mater. 30(7), 1706246. https://doi.org/10.1002/adma.201706246 (2018).

    Google Scholar 

  15. Yang, X. et al. Multifunctional dye interlayers: Simultaneous power conversion efficiency and stability enhancement of Cs2AgBiBr6 lead-free inorganic perovskite solar cell through adopting a multifunctional dye interlayer. Adv. Func. Mater. 30(16), 2001557. https://doi.org/10.1002/adfm.202001557 (2017).

    Google Scholar 

  16. Pantaler, M. et al. Hysteresis-free lead-free double-perovskite solar cells by interface engineering. ACS Energy Lett. 3(8), 1781–1786. https://doi.org/10.1021/acsenergylett.8b00871 (2018).

    Google Scholar 

  17. Deng, Z. et al. Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach. J. Mater. Chem. A 4(31), 12025–12029. https://doi.org/10.1039/C6TA05817E (2016).

    Google Scholar 

  18. Wu, C. et al. The dawn of lead‐free perovskite solar cell: Highly stable double perovskite Cs2AgBiBr6 film. Adv. Sci. 5(3), 1700759. https://doi.org/10.1002/advs.201700759 (2018).

    Google Scholar 

  19. Li, Q. et al. High‐pressure band‐gap engineering in lead‐free Cs2AgBiBr6 double perovskite. Angew. Chem. 129(50), 15969–15973. https://doi.org/10.1002/anie.201708684 (2017).

    Google Scholar 

  20. Savory, C. N., Walsh, A. & Scanlon, D. O. Can Pb-free halide double perovskites support high-efficiency solar cells?. ACS Energy Lett. 1(5), 949–955. https://doi.org/10.1021/acsenergylett.6b00471 (2016).

    Google Scholar 

  21. Kojima, A., Teshima, K., Shirai, Y. & Miyasaka, T. Organometal halide perovskites as visible-light sensitizers for photovoltaic cells. J. Am. Chem. Soc. 131(17), 6050–6051. https://doi.org/10.1021/ja809598r (2009).

    Google Scholar 

  22. Zhao, X. G. et al. Design of lead-free inorganic halide perovskites for solar cells via cation-transmutation. J. Am. Chem. Soc. 139(7), 2630–2638. https://doi.org/10.1021/jacs.6b09645 (2017).

    Google Scholar 

  23. Chen, M., Ju, M.-G. & Carl, A. D. Cesium Titanium(IV) Bromide thin films based stable lead-free perovskite solar cells. Joule 2(3), 558–570. https://doi.org/10.1016/j.joule.2018.01.009 (2018).

    Google Scholar 

  24. Hu, S., Ren, Z., Djurišić, A. B. & Rogach, A. L. Metal halide perovskites as emerging thermoelectric materials. ACS Energy Lett. 6(11), 3882–3905. https://doi.org/10.1021/acsenergylett.1c02015 (2021).

    Google Scholar 

  25. Zhan, X. Q. et al. Can lead-free double halide perovskites serve as proper photovoltaic absorber?. J. Phys. Chem. Lett. 14(48), 10784–10793. https://doi.org/10.1021/acs.jpclett.3c02663 (2023).

    Google Scholar 

  26. Shi, Y. et al. Tunable molecular dipole moments and orientations for efficient and stable perovskite solar cells. Joule https://doi.org/10.1016/j.joule.2025.102009 (2025).

    Google Scholar 

  27. Aron Walsh, Alexey A. Sokol, John Buckeridge, David O. Scanlon & C. Richard A. Catlow, Oxidation states and ionicity. Nature Materials, 17, 958–964.https://doi.org/10.1038/s41563-018-0165-7 (2018).

  28. Blaha, P., Schwarz, K., Madsen, G. K. H. & Kvasnicka, D. Wien2K. Augment. Plane Wave+ Local Orbitals Program Calc. Cryst. Prop. 60(1), 155–169 (2001).

    Google Scholar 

  29. Burke, K., Perdew, J. P. & Ernzerhof, M. Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging. J. Chem. Phys. 109(10), 3760–3771. https://doi.org/10.1063/1.476976 (1998).

    Google Scholar 

  30. Becke, A. D. & Johnson, E. R. A simple effective potential for exchange. J. Chem. Phys. 124(22), 221101. https://doi.org/10.1063/1.2213970 (2006).

    Google Scholar 

  31. Slack, G. A. Nonmetallic crystals with high thermal conductivity. J. Phys. Chem. Solids 34(2), 321–335. https://doi.org/10.1016/0022-3697(73)90168-7 (1973).

    Google Scholar 

  32. Berman, R. & Klemens, P. G. Thermal conduction in solids. Phys. Today. 31(9), 56–57. https://doi.org/10.1063/1.2994996 (1978).

    Google Scholar 

  33. Julian, C. L. Theory of heat conduction in rare-gas crystals. Phys. Rev. 137(1A), A128–A137. https://doi.org/10.1103/PhysRev.137.A128 (1965).

    Google Scholar 

  34. Murnaghan, F. D. The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. U. S. A. 30(9), 244–247. https://doi.org/10.1073/pnas.30.9.244 (1944).

    Google Scholar 

  35. Hasan, M. M., Sarker, M. A., Islam, M. R. & Islam, M. R. First-principles analysis of the effects of halogen variation on the properties of lead-free novel perovskites AlGeX3 (X = F, Cl, Br, and I). ACS Omega 9(33), 35301–35312. https://doi.org/10.1021/acsomega.4c00209 (2024).

    Google Scholar 

  36. Zheng, F., Tan, L. Z., Liu, S. & Rappe, A. M. Rashba spin–orbit coupling enhanced carrier lifetime in CH3NH3PbI3. Nano Lett. 15(12), 7794–7800. https://doi.org/10.1021/acs.nanolett.5b01854 (2015).

    Google Scholar 

  37. Barman, N. & Sarkar, U. Theoretical insights into the structural, electronic, photocatalytic and supercapacitor applications of pentahexoctite. Phys. Chem. Chem. Phys. https://doi.org/10.1039/D5CP04410C (2025).

    Google Scholar 

  38. Simoncelli, M., Marzari, N. & Mauri, F. Unified theory of thermal transport in crystals and glasses. Nat. Phys. 15(8), 809–813. https://doi.org/10.1038/s41567-019-0520-x (2019).

    Google Scholar 

  39. Barman, N., Dua, H. & Sarkar, U. First principles investigation of thermoelectric properties of Naphyne. Appl. Surf. Sci. 682, 161649. https://doi.org/10.1016/j.apsusc.2024.161649 (2025).

    Google Scholar 

  40. Barman, N. & Sarkar, U. Pentagraphyne: A high-performance thermoelectric material with high Seebeck coefficient. ACS Appl. Energy Mater. https://doi.org/10.1021/acsaem.5c01477 (2025).

    Google Scholar 

  41. Muscarella, L. A. & Hutter, E. M. Halide double-perovskite semiconductors beyond photovoltaics. ACS Energy Lett. 7(6), 2128–2135. https://doi.org/10.1021/acsenergylett.2c00811 (2022).

    Google Scholar 

  42. Ju, M.-G. et al. Toward eco-friendly and stable perovskite materials for photovoltaics. Joule 2(7), 1231–1241. https://doi.org/10.1016/j.joule.2018.04.026 (2018).

    Google Scholar 

  43. Duan, L., Cui, X., Xu, C., Chen, Z. & Zheng, J. Monolithic perovskite/perovskite/silicon triple-junction solar cells: Fundamentals, progress, and prospects. Nano-Micro Lett. 18(1), 8. https://doi.org/10.1007/s40820-025-01836-8 (2025).

    Google Scholar 

  44. Monir, M. E. et al. Half-metallicity of novel halide double perovskites K2CuVCl6 and Rb2CuVCl6: Application in next-generation spintronic devices. RSC Adv. 15, 17685. https://doi.org/10.1039/D5RA02811F (2025).

    Google Scholar 

  45. Fatmi, M. et al. High performance double perovskites of Cs2InAgBr6 and Cs2InAgCl6 structural electronic optical and thermoelectric properties for next generation photovoltaics. Sci. Rep. 15, 20851. https://doi.org/10.1038/s41598-025-04600-5 (2025).

    Google Scholar 

  46. Ghebouli, M. A. et al. Exploring the mechanical, dynamical, and thermal stability of Cs2AgBiX6 (X = Br, Cl) for optoelectronic and thermoelectric applications. Sci. Rep. 15, 20993. https://doi.org/10.1038/s41598-025-05549-1 (2025).

    Google Scholar 

  47. Benlakhdar, F. et al. Electronic and optical properties of lead-free K2AgSbBr6 double perovskite tuned by doping elements Cu+, Bi3+, and I-. Sci. Rep. 15, 40362. https://doi.org/10.1038/s41598-025-24417-6 (2025).

    Google Scholar 

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Funding

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Author information

Authors and Affiliations

  1. Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, 19000, Setif, Algeria

    K. Bouferrache, M. A. Ghebouli & M. Fatmi

  2. Department of Physics, Faculty of Sciences, University of M’sila, University Pole, Road Bourdj, Bou-Arreiridj, 28000, M’sila, Algeria

    K. Bouferrache

  3. Department of Chemistry, Faculty of Sciences, University of M’sila, University Pole, Road Bourdj, Bou-Arreiridj, 28000, M’sila, Algeria

    M. A. Ghebouli

  4. Physics Department, College of Science, King Faisal University, 31982, Al-Ahsa, Saudi Arabia

    Ghadah Sheetah

  5. Department of Physics, College of Sciences, Taif University, P.O. Box 11099, 21944, Taif, Saudi Arabia

    S. Alomairy

  6. Department of Chemistry, College of Science, Northern Border University, P.O. Box 1321, 91431, Arar, Saudi Arabia

    Mustafa Jaipallah Abdelmageed Abualreish

  7. Hourani Center for Applied Scientific Research, Al-Ahliyya Amman University, Amman, 19328, Jordan

    Aseel Smerat

  8. Department of Civil Engineering, Recep Tayyip Erdogan University, 53100, Rize, Turkey

    Murat Yaylacı

  9. Turgut Kıran Maritime Faculty, Recep Tayyip Erdogan University, 53900, Rize, Turkey

    Murat Yaylacı

Authors
  1. K. Bouferrache
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  2. M. A. Ghebouli
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  3. M. Fatmi
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Contributions

Conceptualization: K. Bouferrache, Mustafa Jaipallah Abdelmageed Abualreish. Data curation: M.A. Ghebouli, Aseel Smerat. Formal analysis: Murat Yaylacı, S. Alomairy, Ghadah Sheetah. Validation: M. Fatmi.

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Correspondence to M. Fatmi.

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Bouferrache, K., Ghebouli, M.A., Fatmi, M. et al. Synergistic optoelectronic and thermoelectric performance in Rb2AsAuBr6 and Rb2AsAuCl6 double perovskites for multifunctional energy conversion. Sci Rep (2026). https://doi.org/10.1038/s41598-026-42440-z

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  • Received: 26 December 2025

  • Accepted: 25 February 2026

  • Published: 11 March 2026

  • DOI: https://doi.org/10.1038/s41598-026-42440-z

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Keywords

  • Halide double perovskites
  • Bandgap engineering
  • Visible-light absorption
  • Thermoelectric figure of merit (ZT)
  • Multifunctional energy materials
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