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