Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO₃: A density functional theory study

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.