From semiconductor to semimetal: A DFT study of scandium-doped WSe2

Abstract

We studied the structural and electronic properties of scandium (Sc) doped tungsten diselenide (WSe₂) using spin-polarized density functional theory calculations. Sc doping increased the bond lengths of the material due to its larger atomic radius. It was also observed that the PDOS of the Sc-doped WSe₂ was consistent with its electronic band structure, which showed bands crossing the Fermi level. Based on these results, Sc doping transforms WSe₂ into a semimetallic material.