Next Article in Journal
A Novel Noncontact Ultrasonic Levitating Bearing Excited by Piezoelectric Ceramics
Previous Article in Journal
Integrating Textural and Spectral Features to Classify Silicate-Bearing Rocks Using Landsat 8 Data
Previous Article in Special Issue
Raman Spectra of ZrS2 and ZrSe2 from Bulk to Atomically Thin Layers
Article Menu

Export Article

Open AccessFeature PaperArticle
Appl. Sci. 2016, 6(10), 284;

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

Fundación IMDEA Nanociencia, C/Faraday 9, Campus Cantoblanco, Madrid 28049, Spain
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)
Full-Text   |   PDF [1441 KB, uploaded 1 October 2016]   |  


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

Figure 1

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).

Share & Cite This Article

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Appl. Sci. EISSN 2076-3417 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top