Structural, electronic, and optical properties of copper doped monolayer molybdenum disulfide: A density functional theory study

Abstract

We conducted first-principles calculations to investigate the effect of doping monolayer molybdenum disulfide (MoS2) with Cu in its structural, electronic, and optical properties. We found that Cu doping changes the material from an n-type semiconductor into a p-type semiconductor by shifting the Fermi energy level towards the valence band in all variations of concentration and site. The absorption coefficient, photoconductivity, and reflectivity calculations indicate that Cu-doped MoS2 is sensitive to violet light. In addition, Cu doping elevates the sensitivity of the material to low-energy light. These results show that Cu-doped MoS2 can be used in optoelectronic applications.