Sublattice mixing in Cs$_2$AgInCl$_6$ for enhanced optical properties from first-principles

Manish Kumar; Manjari Jain; Arunima Singh; Saswata Bhattacharya

doi:10.1063/5.0031336

paper

Sublattice mixing in Cs $_{2}$ AgInCl $_{6}$ for enhanced optical properties from first-principles

arXiv:2004.07991 · doi:10.1063/5.0031336

Abstract

Lead-free double perovskite materials (viz. Cs $_{2}$ AgInCl $_{6}$ ) are being explored as stable and non-toxic alternatives of lead halide perovskites. In order to expand the optical response of Cs $_{2}$ AgInCl $_{6}$ in visible region, we report here the stability, electronic structure and optical properties of Cs $_{2}$ AgInCl $_{6}$ by sublattice mixing of various elements. Here, we have employed %high-throughput screening using a hierarchical first-principles based approach starting from density functional theory (DFT) with appropriate exchange-correlation functionals to beyond DFT methods under the framework of many body perturbation theory (viz. G $_{0}$ W $_{0}$ @HSE06). We have started with 32 primary set of combinations of metals M(I), M(II), M(III) and halogen X at Ag/In and Cl site, respectively, where concentration of each set is varied to build a database of nearly 140 combinations. The most suitable mixed sublattices are identified to engineer the band gap of Cs $_{2}$ AgInCl $_{6}$ to have its application in optoelectronic devices under visible light.

23 pages, 11 figures

Sublattice mixing in Cs2​AgInCl6​ for enhanced optical properties from first-principles

Abstract

Sublattice mixing in Cs $_{2}$ AgInCl $_{6}$ for enhanced optical properties from first-principles