Alloying is a feasible and practical strategy to tune the electronic properties of 2D layered semiconductors. Here, based on first-principles calculations and analysis, we demonstrate band engineering through alloying W into a prototype MoS/MoSe heterostructure. Especially, when the W compositions x > 0.57 in Mo W S/MoSe, it exhibits remarkable and reversible direct- to indirect-gap transition. This is because for Mo W S/MoSe, the valence band maximum located at the K point originates from dominant MoSe, while the competing Γ state stems from the hybridization of both MoW S and MoSe, which is extremely sensitive to the interlayer coupling. Consequently, alloying in MoS layer induces direct- to indirect-gap transition and gap increase due to the weakened p-d coupling. We also observe that whether initial alloying in MoS or MoSe, the µMo-µW poor condition should always be used. Our findings are generally applicable and will significantly expand the band engineering to other alloying TMDs heterostructures.
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