Back to Search
Start Over
Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater-Koster Tight-Binding Model
- Source :
- Applied Sciences 6, 284 (2016)
- Publication Year :
- 2016
-
Abstract
- Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when having a large number of atoms. Here, we present a set of Slater-Koster parameters for a tight-binding model that accurately reproduce the structure and the orbital character of the valence and conduction bands of single layer MX$_2$, where M = Mo,Wand X = S, Se. The fit of the analytical tight-binding Hamiltonian is done based on band structure from ab initio calculations. The model is used to calculate the optical conductivity of the different compounds from the Kubo formula.
- Subjects :
- Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Journal :
- Applied Sciences 6, 284 (2016)
- Publication Type :
- Report
- Accession number :
- edsarx.1611.04512
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.3390/app6100284