Kormanyos, Andor and Burkard, Guido and Gmitra, Martin and Fabian, Jaroslav and Zolyomi, Viktor and Drummond, Neil D. and Fal'ko, Vladimir (2015) k.p theory for two-dimensional transition metal dichalcogenide semiconductors. 2D MATERIALS, 2 (2): 022001. ISSN 2053-1583
Full text not available from this repository. (Request a copy)Abstract
We present k.p Hamiltonians parametrized by ab initio density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the K, Q, Gamma, and M points of the hexagonal Brillouin zone) in atomic crystals of semiconducting monolayer transition metal dichalcogenides (TMDCs). We discuss the parametrization of the essential parts of the k.p Hamiltonians for MoS2, MoSe2, MoTe2, WS2, WSe2, and WTe2, including the spin-splitting and spin-polarization of the bands, and we briefly review the vibrational properties of these materials. We then use k.p theory to analyse optical transitions in two-dimensional TMDCs over a broad spectral range that covers the Van Hove singularities in the band structure (the M points). We also discuss the visualization of scanning tunnelling microscopy maps.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SINGLE-LAYER MOS2; ELECTRONIC-STRUCTURE; MONOLAYER MOS2; VALLEY POLARIZATION; CRYSTAL-STRUCTURES; BAND-STRUCTURES; 1ST PRINCIPLES; STATES; WS2; ENERGY; monolayer transition metal dichalcogenides; two dimensional materials; electrical and optical properties |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Chair Professor Richter > Group Jaroslav Fabian |
| Depositing User: | Petra Gürster |
| Date Deposited: | 21 Aug 2020 06:53 |
| Last Modified: | 21 Aug 2020 06:53 |
| URI: | https://pred.uni-regensburg.de/id/eprint/5372 |
Actions (login required)
 |
View Item |
