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We present an ab initio study of the spin-resolved optical conductivity of two-dimensional (2D) group-VIB transition-metal dichalcogenides (TMDs). We carry out fully relativistic density-functional-theory calculations combined with maximally localized Wannier functions to obtain band manifolds at extremely high resolutions and focus on the photoresponse of 2D TMDs to circularly polarized light in a wide frequency range. We present extensive numerical results for monolayer TMDs involving molybdenum and tungsten combined with sulfur and selenium. Our numerical approach allows us to locate with a high degree of accuracy the positions of the points in the Brillouin zone that are responsible for Van Hove singularities in the optical response. Surprisingly, some of the saddle points do not occur exactly along high-symmetry directions in the Brillouin zone, although they happen to be in their close proximity.
American Physical Society
Publication date: 
4 Dec 2014

Marco Gibertini, Francesco MD Pellegrino, Nicola Marzari, Marco Polini

Biblio References: 
Volume: 90 Issue: 24 Pages: 245411
Physical Review B