Charge transition levels of Mn-doped Si calculated with the GGA-1/2 method

Abstract

Although Mn impurities are promising to bring Si, the most widespread semiconductor employed in electronic devices, into the spintronics realm, few theoretical works exist that calculate the charge transition levels of Mn in Si. Among these works, none of them makes use of gap correction methods. To fill this void, we performed first principles calculations for Mn-doped Si, using the GGA-1/2 method, which approximately includes quasiparticle corrections at a small computational price. Our results improve the theoretical description of these charge transition levels, achieving good agreement with experimental results for interstitial and substitutional sites. Furthermore, the GGA-1/2 method allowed us to use reasonably large supercells, up to 217 atoms.