Electronic and optical properties of GaN/MoSe₂ and its vacancy heterojunctions studied by first-principles

Heterojunction GaN/MoSe2 has recently piqued the interest of researchers due to its exceptional electronic and optical properties. Despite this, higher rate photogenerated carrier recombination limits their technical application. Implementing a promising approach formation 2D heterostructure with vacancies may improve photocatalytic activity. By first-principles, stability, structure, properties monolayer GaN MoSe2, (GN/MS), Ga vacancy (VGa-GN/MS), an N (VN-GN/MS), (VGa@N-GN/MS) are systematically computed. Compared GaN, GaN/MoSe2, results show that do not destroy stability heterojunctions cause decrease in bandgaps redshift absorption spectra. Type-II band alignment is observed through Perdew–Burke–Ernzerhof calculations all heterostructures. VGa-GN/MS VGa@N-GN/MS p-type semiconductors, while VN-GN/MS n-type semiconductor. Based on analysis Mulliken occupancy, work function, properties, we speculate GN/MS be energetically favorable for water splitting.