3 years ago

An Exceptionally Narrow Band-Gap (∼4 eV) Silicate Predicted in the Cubic Perovskite Structure: BaSiO3

An Exceptionally Narrow Band-Gap (∼4 eV) Silicate Predicted in the Cubic Perovskite Structure: BaSiO3
Hidenori Hiramatsu, Toshio Kamiya, Hideo Hosono, Ryo Igarashi, Yasuo Ohishi, Hitoshi Yusa
We predicted via hybrid functional calculations and experimentally verified that the unreported cubic BaSiO3 has a very narrow band gap (4.1 eV) compared with conventional nontransition metal silicates (e.g., ∼9 eV for SiO2 and the calculated value of 7.3 eV for orthorhombic BaSiO3) and a small electron effective mass (0.3m0, where m0 is the free electron rest mass). The cubic BaSiO3 is a candidate for high-performance oxide semiconductors.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01510

DOI: 10.1021/acs.inorgchem.7b01510

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