| 概要 |
We used density functional theories (DFT) to investigate the properties of Au_2O and Au_2O_<3-x> (x = 0–0.08) to reveal their remarkable functionikalities. Hybrid functional theories accurately estima...te the band gap (E_g) of oxides, and the present hybrid functional calculations determined E_g values of 0.96 eV for Au_2O and 2.86 eV for Au_2O_3, which is >300% of the commonly accepted Eg of Au_2O_3 (0.85 eV). Moreover, we discovered spontaneous polarization (P_S) in Au_2O_3, which is unusually large and advantageous for catalysis. The PS was retained even in 2-nm-thick Au_2O_3 nanosheets, similar to hyperferroelectric, generating a potential of 0.6 eV despite screening caused by surface reconstruction, which is a novel screening mechanism. Below a thickness of 0.8 nm, the P_S vanished, and inversion symmetry emerged at 0.4 nm, suggesting a new approach to finding a paraelectric phase. Au_2O was supersoft under shear distortion.続きを見る
|
Mendeley出力
