Effect of Dipole Corrections and Spin Orbit Coupling on Tungsten Dichalcogenides Monolayer: A in Silico First Principles Study

The structural and electronic properties of tungsten dichalogenides compounds (WS2, WSe2, WTe2) 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 WX2 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