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

By Yufeng Liang, Shouting Huang, Ryan Soklaski, Li Yang. 2013

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We report the quasiparticle band-edge 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-edge energies relative to the vacuum level. Compared with the results from other approaches, the GW calculation reveals substantially larger bandgaps and different absolute quasiparticle energies because of enhanced many-electron effects. Interestingly, our GW calculations ratify the band-gap-center approximation, making it a convenient way to estimate band-edge energy. The absolute band-edge energies and band offsets obtained in this work are important for designing heterojunction devices and chemical catalysts based on monolayer dichalcogenides.

Subfields: Materials Chemistry, Polymers and Plastics

View Paper: https://www.semanticscholar.org/paper/b1658bf502c8ac91e6e9e669b4eb26667467f77f

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In Materials Chemistry

1. Suhuai Wei
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Citations in the corpus

• Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier (2016, result): “These observations agree with literature results calculated using different methods (31, 32).”