Shao Li, Duan Xiangyang, Li Yan, Zeng Fanguang, Ye Honggang, Ding Pei
School of Materials, Zhengzhou University of Aeronautics, Zhengzhou 450015, China.
Phys Chem Chem Phys. 2021 Jan 6;23(1):666-673. doi: 10.1039/d0cp05171c.
By means of density functional theory and unbiased structure search computations, we systematically investigated the stability and electronic properties of a new Ga2O2 monolayer. The phonon spectra and ab initio molecular dynamics simulations show that the Ga2O2 monolayer is dynamically and thermally stable. Moreover, it also shows superior open-air stability. In particular, the Ga2O2 monolayer is an indirect semiconductor with a wide band gap of 2.752 eV and high hole mobility of 4720 cm2 V-1 s-1. Its band gap can be tuned flexibly in a large range by applied strain and layer control. It exhibits high absorption coefficients (>105 cm-1) in the ultraviolet region. The combined novel electronic properties of the Ga2O2 monolayer imply that it is a highly promising material for future applications in electronics and optoelectronics.
通过密度泛函理论和无偏结构搜索计算，我们系统地研究了一种新型Ga2O2单层的稳定性和电子性质。声子谱和从头算分子动力学模拟表明，Ga2O2单层在动力学和热学上是稳定的。此外，它还表现出优异的在空气中的稳定性。特别地，Ga2O2单层是一种间接半导体，具有2.752 eV的宽带隙和4720 cm2 V-1 s-1的高空穴迁移率。其带隙可通过施加应变和层控制在很大范围内灵活调节。它在紫外区域表现出高吸收系数(>105 cm-1)。Ga2O2单层的这些综合新颖电子性质表明，它是一种在未来电子学和光电子学应用中极具前景的材料。
