The quantum size and spin–orbit coupling effects in BiVO 4 with several atomic layers studied by density functional theory

O with a thickness of ∼0.64 to 1.28 nm. Within this thickness, only the quantum size effect dominates and the SOC effect is very weak. Both the quantum size and SOC effects are insignificant as the thickness of the BVO layers increases to be larger than 1.28 nm. The results presented here provide an essential step toward the understanding and rational design of photocatalysts from both the quantum size and SOC effects.