Chapter 8. Study of Transition Metal Dichalcogenides Compounds MS2 (M = Ti, Mo, W): An Ab-Initio Approach


Vandana B. Parmar and A. M. Vora
Department of Physics, University School of Sciences, Gujarat University, Navrangpura, Ahmedabad, Gujarat, India

Part of the book: Advances in Chemistry Research. Volume 76

Chapter DOI:


The Transition Metal Dichalcogenides (TMDC) compounds like MS2 (M = Ti, Mo, W) are studied by using the Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) through an ultrasoft pseudopotential and Perdew-Burke-Ernzerhof (PBE) exchange and correlation. In the present chapter, all the computations like the structural optimization, electronic properties and optical properties are calculated by Siesta computational code. From the electronic calculation of the said materials, we conclude that the TiS2 compound has a semimetallic nature while the MoS2 and WS2 compounds have semiconducting nature band structure with small indirect band gaps. In MS2 compound, the energy density diagram states that the element ‘M’ strongly contributes to the conduction region while ‘S’ atom contributes in the valence region, respectively. From the computation of the optical properties of said materials, we have also reported the frequency dependent reflectivity, absorption coefficient, static dielectric constant, static refractive index and coefficient of reflectivity. The computed results supports the proper characteristics of the studied materials.

Keywords: Transition Metal Dichalcogenides (TMDC), Density Functional Theory (DFT), Generalized Gradient Approximation (GGA), Siesta code, Perdew-Burke-Ernzerhof (PBE) exchange and correlation, ultrasoft pseudopotential


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