Applied Physics Letters, Год журнала: 2025, Номер 126(12)

Опубликована: Март 1, 2025

In recent years, metal halide perovskites have attracted great interest in various applications because of their excellent properties. Here, we find pressure-induced transformations edge-sharing Sn−I polyhedra to face-sharing and subsequently quasi-two-dimensional layer Sn–I CsSnI3 semiconductor phases at 5.4 40 GPa. Our first-principles density functional theory calculations uncover that the phase transformation is due variation Sn atomic coordination accompanied by polyhedral distortion. Both are indirect bandgap, which smaller than atmospheric phase. Further show intrapolyhedral Sn−Sn hybridization interpolyhedral I–I coupling lead These findings will provide valuable insights into high pressures.

Язык: Английский