First-principles investigations of electronic properties and optical spectra of Cd1-xMnxTe dilute magnetic semiconductors

The dependence of the structural and electronic band structure parameters as well as the optical spectra in zinc-blende Cd1-xMnxTe dilute magnetic semiconductors on the Mn molar fraction in the experimentally realistic range, 0 <= x <= 0.125, is computed. Our calculations are performed using the full potential linear augmented plane wave method based on density functional theory within a few different generalized gradient approximation approaches. Our findings are in good agreement with published experimental results. The behavior of the band structure parameters and the optical spectra of interest with increasing Mn content is examined and discussed. The information obtained in the present study can be useful for photovoltaic devices in the visible/ultraviolet spectral region.