论文标题
CS $ _2 $ agincl $ _6 $中的Sublattice混合，用于第一原理的增强光学特性
Sublattice mixing in Cs$_2$AgInCl$_6$ for enhanced optical properties from first-principles
论文作者
论文摘要
无铅双钙钛矿材料（即$ _2 $ agincl $ _6 $）正在探索为铅卤化物钙钛矿的稳定且无毒的替代品。为了扩展可见区域中CS $ _2 $ agincl $ _6 $的光学响应，我们在这里报告了CS $ _2 $ _2 $ agincl $ _6 $的稳定性，电子结构和光学性能，通过sublattice混合各种元素。在这里，我们采用了％高通量筛选，使用基于层次的第一原理的方法从密度功能理论（DFT）开始，并在许多身体扰动理论的框架下使用适当的交换相关功能到超越DFT方法（viz g $ _0 $ _0 $ W $ _0 $ _0 $@hse@hse06）。我们从分别在Ag/In和Cl位点分别从32个金属M（I），M（II），M（III）和Halogen X组合的主要组合开始，其中每组的浓度变化以构建近140个组合的数据库。确定了最合适的混合sublattices，以设计CS $ _2 $ agincl $ _6 $的频带间隙，以在可见光下将其应用于光电设备。
Lead-free double perovskite materials (viz. Cs$_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.
