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We have modulated the photocatalytic properties of GaN‐based two‐dimensional (2D) heterostructures including GaN/MoSe2 and GaN/WS2 (WSe2) by adjusting biaxial strain and the pH of electrolyte. The structural, energetic, and electronic properties of these GaN‐based heterostructures are investigated through hybrid density functional calculations so as to give the varied bandgaps and band edge positions...
Abstractauthoren Structural, electronic, elastic, and thermodynamic properties of the spin‐gapless semiconducting (SGS) Mn2CoAl inverse Heusler alloy under pressure are investigated by using the density functional theory (DFT) and the quasi‐harmonic Debye model. The calculated equilibrium lattice parameter and SGS behavior agree with the experimental and other theoretical data. It is only when the...
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