Insights on electronic structures, elastic features and optical properties of mixed-valence double perovskites Cs2Au2X6 (X=F, Cl, Br, I)

Publication date: Available online 27 November 2019Source: Physics Letters AAuthor(s): Xue Du, Dafang He, Huayue Mei, Yuhan Zhong, Nanpu ChengAbstractIn this work, we investigate the X-dependent crystal, electronic, elastic and optical properties of mixed-valence double perovskites Cs2Au2X6 (X=F, Cl, Br, I) based on first principles. The effects of all atomic sites, especially the [AuX2]− and [AuX4]− clusters with different valences of Au atoms, in the crystal structures of Cs2Au2X6 on their electronic and optical properties have been clarified. Meanwhile, Cs2Au2X6 double perovskites with direct band gaps have strong absorptions, low loss functions and low reflections, and they promise to be used as photoelectric absorption layers of solar cells.

Source: Physics Letters A - November 28, 2019 Category: Physics Source Type: research