Redox Chemistry of the Subphases of α-CsPbI₂Br and β-CsPbI₂Br: Theory Reveals New Potential for Photostability.

ABSTRACT: The logic in the design of a halide-mixed APb(I_1-xBr_x)₃ perovskite is quite straightforward: to combine the superior photovoltaic qualities of iodine-based perovskites with the increased stability of bromine-based perovskites. However, even small amounts of Br doped into the iodine-based materials leads to some instability. In the present report, using first-principles computations, we analyzed a wide variety of α-CsPbI₂Br and β-CsPbI₂Br phases, compared their mixing enthalpies, explored their oxidative properties, and calculated their hole-coupled and hole-free charged Frenkel defect (CFD) formations by considering all possible channels of oxidation. Nanoinclusions of bromine-rich phases in α-CsPbI₂Br were shown to destabil

SUBMITTER: Gutsev LG 

PROVIDER: S-EPMC9862745 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature