First principle study of the electronic properties of 3C-SiC doped with different amounts of Ni

The electronic properties of 3C-SiC doped with different contents of Ni are investigated by using first-principles calculations. It is observed that the non-filled impurity energy levels in the band-gap region increase with increasing Ni content, which subsequently results in an enhancement of electrical conductivity of 3C-SiC. This enhancement in conductivity is verified by the conductivity spectrum in which new peaks appear in the middle-infrared region, visible region, and middle-ultraviolet region. It is further observed that the width and intensity of these newly appeared peaks increase with the increase of Ni content. The electronic density of states exhibits the peaks crossing the Fermi level, which favors the electronic transitions and proves Ni-doped 3C-SiC to be a half-metallic semiconductor. Through the analysis of electron density difference and Mulliken overlap population, it is found that the covalent bonds are formed between Ni and near-by C atoms. These features confirm that the Ni-doped 3C-SiC semiconductor is a promising material for device applications in modern day electronics.