Abstract The III-V InxGa1-xAs photocathodes have important application prospects in the fields of marine submarine exploration, marine communication, and undersea imaging. Different semiconductor surfaces show different atomic arrangements, leading to different properties. In this paper, the optoelectronic properties of three representative In0.53Ga0.47As surfaces have been studied and analyzed at the atomic levels by using the first-principles calculation method. Results show that the (001), (011) and (111) In0.53Ga0.47As surfaces are all chemically stable, and the lowest work function is obtained at (001) surface. The band diagram shows that the conduction bands of the three surfaces are all shifted down to the Fermi level. At the same time, the valence bands on the (001) and (111) surfaces move up, crossing the Fermi level, indicating the enhancement of metallic property. The narrowing of the conduction band leads to the weakening of electron locality. Among the three representative surfaces, the average absorption coefficient and reflectance of In0.53Ga0.47As (001) surface are decreased most significantly, reflecting higher photoelectrons emitting performance.

中文翻译：

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近红外 In0.53Ga0.47As (001)、(011) 和 (111) 表面光电特性的 DFT 研究

摘要 III-V族InxGa1-xAs光电阴极在海洋潜艇探测、海洋通信、海底成像等领域具有重要的应用前景。不同的半导体表面表现出不同的原子排列，导致不同的性质。在本文中，使用第一性原理计算方法在原子水平上研究和分析了三种具有代表性的 In0.53Ga0.47As 表面的光电特性。结果表明，(001)、(011)和(111)In0.53Ga0.47As表面都是化学稳定的，并且在(001)表面获得了最低的功函数。能带图显示三个表面的导带都向下移动到费米能级。同时，（001）和（111）面上的价带向上移动，穿过费米能级，表明金属性能的增强。导带变窄导致电子局域性减弱。在三个有代表性的表面中，In0.53Ga0.47As（001）表面的平均吸收系数和反射率下降最显着，反映了更高的光电子发射性能。