Optical Properties of Charged Defects in Monolayer MoS2

Abstract

Abstract We present theoretical calculations of the optical spectrum of monolayer MoS2 with a charged defect. In particular, we solve the Bethe-Salpeter equation based on an atomistic tight-binding model of the MoS2 electronic structure which allows calculations for large supercells. The defect is modelled as a point charge whose potential is screened by the MoS2 electrons. We find that the defect gives rise to new peaks in the optical spectrum approximately 100-200 meV below the first free exciton peak. These peaks arise from transitions involving in-gap bound states induced by the charged defect. Our findings are in good agreement with experimental measurements.