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First principles density functional theory calculations were carried out for the 2H-MoQ2 (Q=S and Se) and their hypothetical mixed-layer compound. Due to the different electronegativities of S and Se atoms on MoQ2, the band gap size could be adjusted in mixed-layer compound MoS2/MoSe2. Also, the indirect band gap in pure MoQ2 compounds is changed to the pseudo direct band gap in mixed-layer MoS2/MoSe...
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