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Abstract 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… Click to show full abstract
Abstract 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-1s-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.
Journal Title: Chemical Physics Letters
Year Published: 2020
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