The electronic and optical properties of Mn -doped 3 C - SiC films are investigated by the first-principles calculation. The structure of Mn -doped 3 C - SiC is modeled by substituting Mn atom for C or Si atom in 3 C - SiC lattice. The results suggest that Mn - C and Mn - Si bonds can exist in the Mn -doped 3 C - SiC . Mn location in 3 C - SiC lattice significantly affects the crystal structure of Mn -doped 3 C - SiC , and the Mn atom substitution for C or Si sites of 3 C - SiC lattice can induce to the difference of indirect or direct band structure. The calculated results also show that some new impurity energy levels occur in the band gap of Mn -doped 3 C - SiC , and the imaginary part of dielectric function of Mn -doped 3 C - SiC shifts toward the infrared region in comparison with the primitive 3 C - SiC . The adsorption spectrum of Mn -doping 3 C - SiC , due to the transition of electrons between Mn 3d states, presents some new prominent peaks at low frequency. These results can further confirm Mn -doped 3 C - SiC to act as a potential material for optical applications.
First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate
