Interfacial defect engineering and photocatalysis properties of hBN/MX 2 (M = Mo, W, and X = S, Se) heterostructures

Abstract

Van der Waals (VDW) heterostructures have attracted significant research interest due to their tunable interfacial properties and potential applications in many areas such as electronics, optoelectronic, and heterocatalysis. In this work, the influences of interfacial defects on the electronic structures and photocatalytic properties of hBN/MX 2 (M = Mo, W, and X = S, Se) are studied using density functional theory calculations. The results reveal that the band alignment of hBN/MX 2 can be adjusted by introducing vacancies and atomic doping. The type-I band alignment of the host structure is maintained in the heterostructure with n-type doping in the hBN sublayer. Interestingly, the band alignment changed into the type-II heterostructrue due to VB defect and p-type doping is introduced into the hBN sublayer. This can conduce to the separation of photo-generated electron–hole pairs at the interfaces, which is highly desired for heterostructure photocatalysis. In addition, two Z-type heterostructures including hBN(BeB)/MoS2, hBN(BeB)/MoSe2, and hBN(VN)/MoSe2 are achieved, showing the decreasing of band gap and ideal redox potential for water splitting. Our results reveal the possibility of engineering the interfacial and photocatalysis properties of hBN/MX 2 heterostructures via interfacial defects.