Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model

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 prope...

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Bibliographic Details
Published in:Applied sciences 2016-10, Vol.6 (10), p.284-284
Main Authors: Silva-Guillen, Jose angel, San-Jose, Pablo, Roldan, Rafael
Format: Article
Language:English
Subjects:
2D materials
Atomic properties
Band structure of solids
Conduction band
Electronics
Mathematical analysis
Mathematical models
Physical properties
Symmetry
tight-binding model
transition metal dichalcogenides
Transition metals
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Summary: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, W and 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.
ISSN:2076-3417
2076-3417
DOI:10.3390/app6100284