Electronic, Optical, and Magnetic Properties of Fe‐ or Co‐Doped 2D 2H‐CrSe2

Abstract

AbstractThe effect of substitution of Cr in 2H‐CrSe2 by Fe and Co on its electronic, optical, and magnetic properties is studied by first‐principles density functional theory. Spin‐polarized semiconducting state is realized in CrSe2 by substitutional doping of Fe and Co, while a semimetallic state is obtained by Fe doping and the magnetic moment after Fe doping is 4.52 μB. On Co substitution, it is observed that the system presents metallic properties, with relatively low light absorption and reflectance, and good transparency. The magnetic moment after Co doping is 2.71 μB. The absorption coefficient of CrSe2 to visible light increases with the doping of Fe and Co, and the peak value is redshifted, which is conducive to the further application of CrSe2 in the field of optoelectronics.