Effect of dipole corrections and spin orbit coupling on tungsten dichalcogenides monolayer: a in silico first principles study

Abstract

The structural and electronic properties of tungsten dichalogenides compounds (WS 2 , WSe 2 , WTe 2 ) were investigated from first principles calculations. We found that the structural and electronic properties changed both as a function of the dipole corrections and spin-orbit coupling (SOC). Comparing the calculated results with experimental values, we found that introducing SOC by itself in these 2D materials grossly underestimates the electronic band gap. Adding the self-consistent dipole correction results in larger electronic band gap for these tungsten dichalogenide compounds. Thus, the influence of dipole corrections in these 2D WX 2 materials was found to be significant. The SOC are not relevant for these materials and care should be taken on application of these dipole corrections