Electronic structures and optical properties of TM (Cr, Mn, Fe or Co) atom doped ZnSe nanosheets

Abstract

The electronic structures and optical properties of pristine and transition-metal (TM) atom doped ZnSe nanosheets (ZnSeNSs) have been studied based on first-principles calculations. The results indicate that the pristine ZnSeNSs are nonmagnetic direct gap semiconductors, while Mn, Fe or Co doped ZnSeNSs are all spin-polarized, and the Cr doped one is half-metallic with 100% spin-polarized currents. Cr or Co doped ZnSeNSs can improve the absorption properties and broaden the absorption range, compared to pristine, Fe or Mn doped ZnSeNSs. Moreover, red-shift phenomena are observed. These results can provide an important reference for designing and fabricating infrared and visible photoelectric nanodevices.