In this paper, we performed the first-principles calculations with DFT to study the optical, electronic, and mechanical properties, as well as the carrier effective mass of cubic BaBiO₃, monoclinic BaBiO₃, and the two trigonal BaBiO₃. The result shows that monoclinic BaBiO₃ owns a desirable holes concentration of 8.55 × 10¹⁵ n/cm⁻³, a high carriers mobility of 120.12 cm² V⁻¹ s⁻¹ and a remarkable conductivity of 0.16 S cm⁻¹ at room temperature. The partial density of states (PDOS) and Mulliken populations demonstrate that Bi³⁺ and Bi⁵⁺ have different contributions to the VBM, besides, Bi1-O antibonding contribute to exhibiting p-type character for BaBiO₃.

在本文中，我们用DFT进行了第一性原理计算，以研究立方BaBiO ₃，单斜BaBiO ₃和两个三角形BaBiO ₃的光学，电子和机械性能以及载流子有效质量。结果表明，单斜晶BaBiO ₃拥有8.55×10的所期望的孔浓度¹⁵牛顿/厘米^-3，的120.12厘米高迁移率的载体² V ^-1小号^-1和0.16小号cm的导电率显着^-1在室温下。状态的部分密度（PDOS）和Mulliken种群表明Bi ³⁺和Bi ⁵⁺Bi1-O的抗键合作用对BaBiO ₃表现出p型的特性。