Sharma, MunishKumar, AshokAhluwalia, P. K.2018-07-142024-08-132018-07-142024-08-132018Sharma, M., Kumar, A., & Ahluwalia, P. K. (2018). Electronic properties of ZnPSe<inf>3</inf>-MoS<inf>2</inf>Van der Waals heterostructure. Paper presented at the AIP Conference Proceedings.978-0-7354-1634-50094243X10.1063/1.5029059http://10.2.3.109/handle/32116/1312We present a comparative study of electronic properties of ZnPSe3-MoS2 heterostructure using GGA-PBE functional and DFT-D2 method within the framework of density functional theory (DFT). Electronic band structure for the considered heterostructure shows a direct band gap semiconducting character. A decrease in band gap is observed with the heterostructuring as compared to their constituent pristine monolayers. The alignment of valance band maxima and conduction band minima on different layers in heterostructure indicate the physical separation of charge carriers. A work function of 5.31 eV has been calculated for ZnPSe3-MoS2 heterostructure. These results provide a physical basis for the potential applications of these ZnPSe3-MoS2 heterostructure in optoelectronic devices. ? 2018 Author(s).enConference Paperhttps://aip.scitation.org/doi/abs/10.1063/1.5029059