A study of electronic band structure and spin orbit coupling of monolayer WSe2 for optoelectronic applications

In this work, we report on structural and electronic properties of monolayer structure of WSe2 has been elucidated using full potential linear augmented plane wave (FP-LAPW) method. The calculated equilibrium lattice parameters, bulk modulus, bulk pressure derivatives and equilibrium energy of this compound were presented. From the density of states, it was observed that at valence band (VB), hybridization occur interaction between W-d states and Se-p states near the Fermi level. From the other side of conduction band (CB) near Fermi level, the band formations occur due to W-d states. The direct band gap nature can be clearly depicted from the band structure as observed form the valence band maxima (VBM) and conduction band minima (CBM) at K direction of Brillouin Zone. The calculated spin splitting and band gap values are 478 meV and 1.523 eV for WSe2 compound respectively, which can be used for this compound further in favor of optoelectronic and spintronic applications.