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Saleem, Luqman
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article
Impact of the Interface Stacking and Composition of Janus Transition Metal Dichalcogenide Bilayers on the Solar Power Conversion Efficiency
Abstract
<jats:p>Janus transition metal dichalcogenides hold great promise for achieving highly efficient solar cells. Therefore, the MoXY and WXY (X, Y = S, Se, Te; X ≠ Y) monolayers are examined using first‐principles calculations to identify candidates with direct band gap. A systematic analysis in terms of the interface stacking and composition of bilayers constructed of these monolayers is performed. Out of the 40 studied cases, 12 cases exhibit a direct band gap with type‐II band alignment and therefore are explored in detail. It is discovered that the composition (for the same stacking) can strongly enhance the power conversion efficiency, while the stacking (for the same composition) has minor effects.</jats:p><jats:p>This article is protected by copyright. All rights reserved.</jats:p>