论文标题
CS $ _2 $ _2 $ agbicl $ _6 $的Sublattice Commiting的带隙工程的高通量筛选
High-Throughput Screening for Band gap Engineering by Sublattice Mixing of Cs$_2$AgBiCl$_6$ from First-Principles
论文作者
论文摘要
无铅的双钙钛矿材料（即$ _2 $ _2 $ agbicl $ _6 $）已成为一种高效且对环保的替代方案，可铅halide perovskites。为了使CS $ _2 $ agbicl $ _6 $在太阳光谱的可见区域中进行光学活动，已经采用了频带隙工程方法。使用CS $ _2 $ AGBICL $ _6 $作为主机，带隙和CS $ _2 $ _2 $ AGBICL $ _6 $的光学特性，已通过Ag-/Bi-losites的M（I），M（I），M（II）和M（ii）和M（ii）和M（III）阳离子进行调节。在这里，根据自旋轨道耦合（SOC），我们采用了与合适的交换相关功能的密度功能理论（DFT），以确定在AG-CL和BI-CL Sublattices混合下获得的不同组合物的稳定性，带隙和光学特性。在分析CS $ _2 $ AGBICL $ _6 $内的64个组合时，我们已经确定了19种有希望的配置，对太阳能电池应用程序敏感了频带隙。 GE（II）和SN（II）取代的最合适的配置的光谱有限效率（SLME）分别为32.08％和30.91％，易于吸收太阳能电池。
The lead-free double perovskite material (viz. Cs$_2$AgBiCl$_6$) has emerged as an efficient and environmentally friendly alternative to lead halide perovskites. To make Cs$_2$AgBiCl$_6$ optically active in the visible region of solar spectrum, band gap engineering approach has been undertaken. Using Cs$_2$AgBiCl$_6$ as a host, band gap and optical properties of Cs$_2$AgBiCl$_6$ have been modulated by alloying with M(I), M(II), and M(III) cations at Ag-/Bi-sites. Here, we have employed density functional theory (DFT) with suitable exchange-correlation functionals in light of spin-orbit coupling (SOC) to determine the stability, band gap and optical properties of different compositions, that are obtained on Ag-Cl and Bi-Cl sublattices mixing. On analyzing the 64 combinations within Cs$_2$AgBiCl$_6$, we have identified 19 promising configurations having band gap sensitive to solar cell applications. The most suitable configurations with Ge(II) and Sn(II) substitutions have spectroscopic limited maximum efficiency (SLME) of 32.08% and 30.91%, respectively, which are apt for solar cell absorber.
