Electronic structure of two-dimensional transition metal dichalcogenide bilayers from ab initio theory
2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 20, 205311- p.Article in journal (Refereed) Published
By means of first-principles GW calculations, we have studied the electronic structure properties of MX2 (M = Mo, W; X = S, Se, Te) bilayers, including hybrid structures of MX2 building blocks. The effect of spin-orbit coupling on the electronic structure and the effect of van der Waals interaction on the geometry were taken into account. All the homogeneous bilayers are identified as indirect band-gap materials, with an increase of the band gap when Mo is changed to W, and a decrease of the band gap when the atomic number of X is increased. The same behavior is also observed for hybrid bilayers with common chalcogen atoms, while bilayers with common metal atoms have a direct band gap. Finally, it is shown that due to their particular band alignment, some heterobilayers enable electron-hole separation, which is of interest for solar cell applications.
Place, publisher, year, edition, pages
2014. Vol. 89, no 20, 205311- p.
IdentifiersURN: urn:nbn:se:uu:diva-231138DOI: 10.1103/PhysRevB.89.205311ISI: 000339553800001OAI: oai:DiVA.org:uu-231138DiVA: diva2:743550