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


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


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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

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





Autor: Jose Ángel Silva-Guillén 1, Pablo San-Jose 2 and Rafael Roldán 2,*

Fuente: http://mdpi.com/



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