Quasiparticle band-edge energy and band offsets of monolayer of molybdenum and tungsten chalcogenides
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- Yufeng Liang
- Department of Physics, Washington University in St. Louis , St. Louis, Missouri 63130, USA
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- Shouting Huang
- Department of Physics, Washington University in St. Louis , St. Louis, Missouri 63130, USA
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- Ryan Soklaski
- Department of Physics, Washington University in St. Louis , St. Louis, Missouri 63130, USA
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- Li Yang
- Department of Physics, Washington University in St. Louis , St. Louis, Missouri 63130, USA
Abstract
<jats:p>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.</jats:p>
Journal
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- Applied Physics Letters
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Applied Physics Letters 103 (4), 042106-, 2013-07-22
AIP Publishing
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Details 詳細情報について
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- CRID
- 1363951793569110528
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- ISSN
- 10773118
- 00036951
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- Data Source
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- Crossref