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Quasiparticle band-edge energy and band offsets of monolayer of molybdenum and tungsten chalcogenide

We report the quasiparticle energy of monolayer of molybdenum and tungsten dichalcogenides, MX2 (M=Mo, W; X=S, Se, Te). Beyond calculating bandgaps, we have achieved converged absolute band energies relative to the vacuum level. Compared with the results from other approaches, the GW calculation reveals substantially larger bandgaps and different absolute band energies because of enhanced many-electron effects. Interestingly, our fully-converged quasiparticle energies ratify the band-gap-center approximation, making it a convenient way to estimate quasiparticle energy. The absolute quasiparticle energies and band offsets obtained in this work are important for designing heterojunction devices and chemical catalysts based on monolayer dichalcogenides.

preprint2013arXivOpen access
Yufeng LiangShouting HuangRyan SoklaskiLi Yang
cond-mat.mes-hallcond-mat.mtrl-sci
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Yufeng LiangShouting HuangRyan SoklaskiLi Yang

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