Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
arXiv:1410.7325 · doi:10.1103/PhysRevB.90.245411
Abstract
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 photo-response 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 sulphur 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.
9 pages, 5 figures
References in corpus (13)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Two Dimensional Atomic Crystals
- Valley polarization in MoS2 monolayers by optical pumping
- Graphene plasmonics
- Observation of giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
- Valley Dependent Optoelectronics from Inversion Symmetry Breaking
- Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2
- Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene
- Probing excitonic states in ultraclean suspended two-dimensional semiconductors by photocurrent spectroscopy
- Spectral and Fermi surface properties from Wannier interpolation
- Intrinsic spin Hall effect in monolayers of group-VI dichalcogenides: A first-principles study
- Effect of Point Defects on the Optical and Transport Properties of MoS2 and WS2
- Intrinsic optical conductivity of modified-Dirac fermion systems