A two-dimensional CdO/CdS heterostructure used for visible light photocatalysis

Abstract

Based on hybrid density functional calculations, the geometrical and electronic structures of a two-dimensional (2D) CdO/CdS heterostructure (HT) formed by a CdO monolayer (ML) and a CdS ML are investigated. The formation of the CdO/CdS HT is exothermic, and the CdO/CdS HT shows excellent ability for visible light absorption. The CdO/CdS HT with a rotation angle of 0° possesses the characteristics of type-II band alignment and strong built-in electric field across the interface, which boost the photogenerated carrier separation. Besides, the band edge positions of the CdO/CdS HT of 0° are energetically favorable for overall water-splitting processes with the pH scope of 0–3.6. Therefore, the CdO/CdS HT is a promising photocatalyst to split water.