Abstract
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We shaped four possible configurations patterns in two models of van der Waals heterostructure based on hBAs and XMY (M = Mo, W; (X ≠Y) = S, Se) monolayers. Both dynamical and thermal stabilitis of energetically stable stacking (a) out of four possible configurations patterns are investigated. BAs-SMoSe(BAs-SeMoS) and BAs-SWSe(BAs-SeWS) vdW heterostructures in stacking (a) are semiconductors of direct bandgap nature with type-II band-alignment indicate their prominent implementation in solar energy conversion devices. The energetically favorable positions of valance and conduction band edges of BAs-SMoSe and BAs-SWSe (BAs-SeWS) vdW heterostructures straddle redox potentials, therefore, show suitability for the splitting of water at pH = 0. Furthermore, efficient interlayer charge transfer in these vdW heterostructures tune electronic structure, hence the absorption spectra (ε2(ω)). ε2(ω) also shows that excitons dominates the lowest energy transitions for all under studied vdW heterostructures.