Strain and electric field tuned electronic properties of BAs/MoSe2 van der Waals heterostructures for alternative electrodes and photovoltaic cell in photocatalysis

Abstract The electronic properties of BAs/MoSe2 van der Waals heterostructures have been investigated through first-principles calculations. Different structural configurations of BAs/MoSe2 heterostructures are compared with binding energy and the stability is proved by calculating the phonon spectrum. The stable BAs/MoSe2 heterostructure has a direct band gap and displays a type-Ⅰ band alignment. The effects of the biaxial strains and electric field are also considered for electronic properties. Both biaxial strains and vertical electric field are able to tune the values of band gaps and band offset. Meanwhile, BAs/MoSe2 van der Waals heterostructures exhibit tunable band alignments between type-Ⅰ and type-Ⅱ by strains or electric field. Type-Ⅱ van der Waals heterostructures own an interesting perspective in photocatalysis. Our results provide a potential way to realize the tunable electronic properties of BAs/MoSe2 van der Waals heterostructures.