Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS${}_{2}$

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Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS $_{2}$

Tawinan Cheiwchanchamnangij and Walter R. L. Lambrecht

Phys. Rev. B 85, 205302 – Published 2 May 2012

An article within the collection: Physical Review B 50^th Anniversary Milestones

Abstract

Quasiparticle self-consistent $G W$ calculations of the band structures and related effective-mass parameters are carried out for bulk, monolayer, and bilayer MoS $_{2}$ . Including excitonic effects within the Mott-Wannier theory, quantitative agreement is obtained between the $A$ , $B$ excitons, measured by absorption [Phys. Rev. Lett. 105, 136805 (2010)], and the calculated exciton gap energies at $K$ . The $A$ - $B$ splitting arises from the valence-band splitting which in the monolayer is entirely due to spin-orbit coupling and leads to spin-split states, while in the bilayer it is a combined effect of interlayer and spin-orbit coupling.

Received 25 March 2012

DOI:https://doi.org/10.1103/PhysRevB.85.205302

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Physical Review B 50^th Anniversary Milestones

These Milestone studies represent lasting contributions to physics by way of reporting significant discoveries, initiating new areas of research, or substantially enhancing the conceptual tools for making progress in the burgeoning field of condensed matter physics.