Effect of copper concentration and sulfur vacancies on electronic properties of MoS monolayer: a computational study.

We investigated the geometrical and electronic properties of copper-doped MoS by first principles calculations. The doping is done by Cu substitution with Mo (1 to 4 atoms) accompanied by study of S vacancies. Our outcomes show that the concentration of doping and vacancy of S leads to determine and finely tune the band gap in the range of 0.