Direct, Indirect, and Self-Trapped Excitons in Cs₂AgBiBr₆.

ABSTRACT: Cs₂AgBiBr₆ exhibits promising photovoltaic and light-emitting properties, making it a candidate for next-generation solar cells and LED technologies. Additionally, it serves as a model system within the family of halide double perovskites, offering insights into a broader class of materials. Here, we study various possible excited states of this material to understand its absorption and emission properties. We use time-dependent density functional theory (TD-DFT) coupled with nonempirical hybrid functionals, specifically PBE0(α) and dielectric-dependent hybrids (DDH) to explore direct, indirect, and self-trapped excitons in this material. Based on comparison with experiment, we show that these methods can give excellent predictions of the absorption spectrum and that

SUBMITTER: Baskurt M 

PROVIDER: S-EPMC11345835 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature