The Cs₂AgRhCl₆ Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics.

ABSTRACT: A-Site doping with alkali ions, and/or metal substitution at the B and B'-sites, are among the key strategies in the innovative development of A ₂BB'X₆ halide double perovskite semiconducting materials for application in energy and device technologies. To this end, we have investigated an intriguing series of five halide-based non-toxic systems, A ₂AgRhCl₆ (A = Li, Na, K, Rb, and Cs), using density functional theory at the SCAN-rVV10 level. The lattice stability and bonding properties emanating from this study of A ₂AgRhCl₆ matched well with those that have already been synthesized, characterized and discussed [viz. Cs₂AgBiX₆ (X = Cl, Br)]. Exploration of tradit

SUBMITTER: Varadwaj PR 

PROVIDER: S-EPMC7655969 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature