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Appl. Sci. 2016, 6(10), 284; doi:10.3390/app6100284

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

1
Fundación IMDEA Nanociencia, C/Faraday 9, Campus Cantoblanco, Madrid 28049, Spain
2
Instituto de Ciencia de Materiales de Madrid, ICMM-CSIC, Sor Juana Ines de la Cruz 3, Madrid 28049, Spain
*
Author to whom correspondence should be addressed.
Academic Editor: Philippe Lambin
Received: 19 July 2016 / Revised: 14 September 2016 / Accepted: 20 September 2016 / Published: 1 October 2016
(This article belongs to the Special Issue Two-Dimensional Transition Metal Dichalcogenides)
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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, 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. View Full-Text
Keywords: transition metal dichalcogenides; 2D materials; tight-binding model transition metal dichalcogenides; 2D materials; tight-binding model
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Silva-Guillén, J.Á.; San-Jose, P.; Roldán, R. Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model. Appl. Sci. 2016, 6, 284.

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