Inorganic perovskites have attracted a great deal of attention because of their stability. Unfortunately, a weak optical response and the toxicity of lead are hampering their development. Motivated by these facts, we focus herein on the perovskite-based doped series CsPb_1−αZn_αI_3−βX_β (X = Cl or Br). The geometric structures and the electronic and optical properties of CsPb_1−αZn_αI_3−βX_β (X = Cl or Br) are investigated systematically by hybrid functional theory. Analysis of the electronic properties indicates that Zn/Cl/Br mono-doping and co-doping efficiently tune bandgaps. Moreover, we find that the ability to obtain electrons for CsPb_0.625Zn_0.375I₂Cl is superior to the abilities of the others, which implies a stronger electron transition. In addition, CsPb_0.625Zn_0.375I₂Cl and CsPb_0.625Zn_0.375I₂Br show stronger visible-light responses in the range of 467–780 nm. Both CsPb_0.625Zn_0.375I₂Cl and CsPb_0.625Zn_0.375I₂Br are hence good choices for photovoltaic applications. Furthermore, the physically accessible region is also explored herein. These findings shed new light on the design of highly efficient and low-lead perovskite-based optoelectronic materials.

中文翻译：

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钙钛矿基化合物 CsPb1−αZnαI3−βXβ（X = Cl 或 Br）的混合功能研究

无机钙钛矿因其稳定性而备受关注。不幸的是，微弱的光学反应和铅的毒性阻碍了它们的发展。受这些事实的启发，我们在此关注基于钙钛矿的掺杂系列 CsPb _1-α Zn _α I _3-β X _β（X = Cl 或 Br）。_{CsPb 1−α} Zn _α I _3−β X _β的几何结构和电子光学性质(X = Cl 或 Br) 通过混合泛函理论系统地研究。对电子特性的分析表明，Zn/Cl/Br 的单掺杂和共掺杂可以有效地调节带隙。此外，我们发现CsPb _0.625 Zn _0.375 I ₂ Cl 获得电子的能力优于其他能力，这意味着更强的电子跃迁。此外，CsPb _0.625 Zn _0.375 I ₂ Cl 和 CsPb _0.625 Zn _0.375 I ₂ Br 在 467-780 nm 范围内表现出更强的可见光响应。CsPb _0.625 Zn _0.375 I ₂ Cl 和 CsPb_0.625 Zn _0.375 I ₂ Br 因此是光伏应用的良好选择。此外，本文还探讨了物理上可访问的区域。这些发现为高效和低铅钙钛矿基光电材料的设计提供了新的思路。