Fig. 4: DFT calculations of CsPbI3:Ho3+- PbS QDs heterojunction. | Light: Science & Applications

Fig. 4: DFT calculations of CsPbI3:Ho3+- PbS QDs heterojunction.

From: Highly DUV to NIR-II responsive broadband quantum dots heterojunction photodetectors by integrating quantum cutting luminescent concentrators

Fig. 4

Optimized CsPbI3:Ho3+-PbS heterojunction with the (a) CsI / PbS and (b) PbI2 / PbS interfaces from side view. c Calculated DOS of the PbS, CsPbI3:Ho3+ and CsPbI3:Ho3+-PbS heterojunction. Charge density difference (d) x–y plane average charge difference and charge displacement curves along the z-direction of the PbI2 / PbS interface (e). f The Pb vacancies (VPb) and I vacancies (VI) defect formation energies for the CsPbI3:Ho3+ and CsPbI3:Ho3+ - PbS heterojunction with respect to the chemical potential of the I atom

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