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

  • Yufeng Liang
    Department of Physics, Washington University in St. Louis , St. Louis, Missouri 63130, USA
  • Shouting Huang
    Department of Physics, Washington University in St. Louis , St. Louis, Missouri 63130, USA
  • Ryan Soklaski
    Department of Physics, Washington University in St. Louis , St. Louis, Missouri 63130, USA
  • Li Yang
    Department of Physics, Washington University in St. Louis , St. Louis, Missouri 63130, USA

抄録

<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>

収録刊行物

被引用文献 (1)*注記

もっと見る

詳細情報 詳細情報について

問題の指摘

ページトップへ