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arXiv · 2004.07991

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

Manish Kumar·Manjari Jain·Arunima Singh·Saswata Bhattacharya
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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.

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Manish Kumar, Manjari Jain, Arunima Singh, Saswata Bhattacharya. 2020-04-16. Sublattice mixing in Cs$_2$AgInCl$_6$ for enhanced optical properties from first-principles. https://doi.org/10.1063/5.0031336

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