Khang D. Pham, Chuong V. Nguyen, Huong T.T. Phung, Huynh V. Phuc, B. Amin, Nguyen N. Hieu
Constructing van der Waals heterostructures (vdWHs) based on different two-dimensional materials could afford many interesting properties, which may not hold for single-layered materials. In this study, we design a novel vdWH-GaSe/MoSe2 and investigate its electronic properties using first-principles calculations. It has a type-II band alignment with an indirect bandgap. Moreover, we found that the band alignment transformation of the GaSe/MoSe2 vdWH from type-II to type-I can be realized by decreasing the interlayer distance or by applying a positive electric field. Our findings could provide fundamental insights into the GaSe/MoSe2 vdWH for designing high-performance optoelectronic nanodevices.