Year-end Sale % OFF 
Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
