Based on first-principles calculation, we systematically investigated the electronic structure, charge transfer, and optical properties of the CdO/GaS van der Waals (vdW) heterostructure, and which are effected by applied mechanical strain. Heyd-Scuseria-Ernzerhof (HSE06) is used to accurately calculate the electronic structure, and the results show the CdO/GaS heterostructure is a semiconductor with a direct band gap (1.79 eV), which possess type-II band alignment, and is in favor of the separation of photogenerated carriers and extend their lifetime. The suitable band gap and band edge position of the CdO/GaS heterostructure promise application prospect in photocatalyst for water splitting. The significant advantages of the CdO/GaS heterostructure for photocatalytic performance in whole sunlight spectrum are obtained by applying biaxial strain to the heterostructures.

基于第一性原理计算，我们系统地研究了 CdO/GaS 范德华 (vdW) 异质结构的电子结构、电荷转移和光学性质，这些都受外加机械应变的影响。Heyd-Scuseria-Ernzerhof (HSE06) 被用来精确计算电子结构，结果表明 CdO/GaS 异质结构是一种直接带隙 (1.79 eV) 的半导体，具有 II 型能带排列，并且在有利于光生载流子的分离并延长其寿命。CdO/GaS异质结构合适的带隙和带边位置在光催化分解水方面具有应用前景。