Open Access Original Research

Determining the Band Alignment at the BiVO4|NiOOH Interface Using the Hybrid DFT Technique

Received: 29 November 2021;  Published: 21 February 2022;  doi: 10.21926/cr.2201005


It is important to understand the band offsets between semiconductors, which are crucial to determine the direction of electron transfer at the interfaces. Two methods are normally used to determine the direction from the first principles: alternating slabs put in contact (without empty spaces between them) and separate calculation [...]