[21a-222-1~11] 6.3 Oxide electronics

[21a-222-9] An Exceptionally Narrow Band-Gap (~4 eV) Silicate Predicted in the Cubic Perovskite Oxides: BaSiO₃

〇Hidenori Hiramatsu^1,2, Hitoshi Yusa³, Ryo Igarashi¹, Yasuo Ohishi⁴, Toshio Kamiya^1,2, Hideo Hosono^1,2 (1.MSL Tokyo Tech., 2.MCES Tokyo Tech., 3.NIMS, 4.JASRI)

Keywords:Oxide semiconductors, Hybrid functional, Silicates

The electronic structures of 35 ternary cubic perovskite oxides, including their hypothetical chemical compositions, were calculated by a hybrid functional method. We found that the unreported cubic BaSiO₃ has a very narrow band gap (~4 eV) and a small electron effective mass (0.3m_e). The existence of the predicted cubic perovskite structure of BaSiO₃ was experimentally verified by in-situ XRD under a high pressure of 141 GPa.