DFT computation of two-dimensional CdO/GaS van der Waals heterostructure: Tunable absorption spectra for water splitting application. (October 2021) - Zhao, Hongyuan
Abstract: 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. Highlights: Apply HSE06 functional calculation to obtain the electronic structure of the CdO/GaS heterostructure. This is a type II heterostructure semiconductor, which facilitates the separation of photogenerated carriers. The extremely suitable band gap and band edge position promise application prospect in photocatalyst for water splitting. Applying biaxial strain to the CdO/GaS heterostructures to obtain photocatalytic performance in whole sunlight spectrum.