Density functional theory studies on h-BN–transition metal dichalcogenide heterostructures (TMDCs) and TMDC-h-BN-TMDC (sandwich heterostructures)

The density functional theory (DFT) calculations have been performed to understand the effect of transition metal dichalcogenides (TMDCs) viz. MoS2, MoSe2, WS2 and WSe2 deposition on h-BN in their different heterostructures (h-BN-Monolayer, h-BN-Bilayer and h-BN-Sandwich). To probe the effect of adhesion of TMDCs on h-BN, electronic band structure, carrier effective masses, and work function have been calculated. Results obtained from these calculations have also been compared systematically. The key findings from this study are as follow: (i) The chalcogen atom in both mono and bilayer TMDC play crucial role in deriving electronic property of resulting material, (ii) h-BN-Monolayer and h-BN-Sandwich heterostructure retains the direct band gap analogous to their monolayer TMDCs, (iii) Results also reveal that the work function (WF) of these dwindles down with decrease in the thickness of TMDCs, (iv) The effective masses of carrier significantly decreases upon the different metal dichalcogenide deposition.