A pencil-and-paper method for elucidating halide double perovskite band structures.

ABSTRACT: Halide double perovskites are an important emerging alternative to lead-halide perovskites in a variety of optoelectronic applications. Compared to ABX₃ single perovskites (A = monovalent cation, X = halide), A₂BB'X₆ double perovskites exhibit a wider array of compositions and electronic structures, promising finer control over physical and electronic properties through synthetic design. However, a clear understanding of how chemical composition dictates the electronic structures of this large family of materials is still lacking. Herein, we develop a qualitative Linear Combination of Atomic Orbitals (LCAO) model that describes the full range of band structures for double perovskites. Our simple model allows for a direct connection between the inherently lo

SUBMITTER: Slavney AH 

PROVIDER: S-EPMC7066864 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature