Electronic Structures and Photoelectric Properties in Cs₃Sb₂X₉ (X = Cl, Br, or I) under High Pressure: A First Principles Study.

ABSTRACT: Lead-free perovskites of Cs₃Sb₂X₉ (X = Cl, Br, or I) have attracted wide attention owing to their low toxicity. High pressure is an effective and reversible method to tune bandgap without changing the chemical composition. Here, the structural and photoelectric properties of Cs₃Sb₂X₉ under high pressure were theoretically studied by using the density functional theory. The results showed that the ideal bandgap for Cs₃Sb₂X₉ can be achieved by applying high pressure. Moreover, it was found that the change of the bandgap is caused by the shrinkage of the Sb-X long bond in the [Sb₂X₉]^3- polyhedra. Partial density of states indicated that Sb-5s and X-p

SUBMITTER: Wu Y 

PROVIDER: S-EPMC9457912 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature