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

We conducted first-principles calculations to investigate the effect of doping monolayer molybdenum disulfide (MoS2) 2 ) 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 2 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 2 can be used in optoelectronic applications.