Optical spectra of monolayer MoS2 from spin-polarized all electrons density-functional calculations

The optical spectra of monolayer MoS2 crystal have been investigated. The computations are carried out within the framework of density-functional theory using spin-polarized all electrons calculations. The spectra are displayed along different axes and for the two spin channels. A close inspection of the spectra along axes x and z shows an anisotropy character for all properties of interest. The change of the spin channel is found to have an important effect of the studied optical properties. A comparison between the spectra in monolayer MoS(2 )and those in bulk MoS2 has been done and differences have been examined and discussed. The present study shows that monolayer MoS2 may provide new opportunities for engineering the band structure of matter at low-dimensions.