ABSTRACT

In recent years, the inorganic lead-based perovskites have significant consideration owing to their excellent structural stability. In this work, we explore the structural, electronic, and optical properties of α-CsPbI₃ and Ge-incorporated α-CsPbI₃ perovskites through first-principle calculations. The 12.5% of Ge-mixed CsPbI₃ has pleasant structural stability compared to CsPbI₃. The CsPb_(1-x)Ge_xI₃ band gap is linearly decreased while increasing Ge concentration, and it varied from 1.45 to 1.12 eV. Besides, Ge doped CsPbI₃ perovskites have a more substantial absorption coefficient in the visible regions. This result reveals, the Ge-incorporation on the B-site location enhanced structural stability and optical absorption coefficient of CsPbI₃.

摘要

近年来，无机铅基钙钛矿因其优异的结构稳定性而备受关注。在这项工作中，我们通过第一性原理计算探索了 α-CsPbI ₃和掺有 Ge 的 α-CsPbI ₃钙钛矿的结构、电子和光学性质。_{与CsPbI 3}相比，12.5%的Ge混合CsPbI ₃具有令人愉悦的结构稳定性。CsPb _(1-x) Ge _x I ₃带隙随着Ge浓度的增加而线性减小，从1.45到1.12 eV不等。此外，Ge掺杂的CsPbI ₃钙钛矿在可见光区域具有更大的吸收系数。_{该结果表明，B位位置的Ge掺入增强了CsPbI 3}的结构稳定性和光吸收系数。