Band and Impurity States in Dimond with the (MV)– (M = Si, Ge, Sn) Centers Based on ab Initio Calculations

Abstract

Ab initio calculations were used to determine the structure, electronic zone dispersion, partial (atomic and orbital) densities of states, and levels of impurity–vacancy cluster (MV)– (M = Si, Ge, Sn) in diamond. Wavefunctions were determined in the density functional theory approximation using hybrid exchange-correlation functional, localized basis set of Gaussians, and a supercell consisting of 192 atoms. Results are compared with data on undoped diamond and with experimental results. The dependence of the direct and indirect energy gap on the cluster type is discussed. Calculations are carried out taking into account the spin–orbit interaction to identify impurity levels in the valence band. The effect of electron–electron interaction on the position of impurity levels is discussed. The dominant contribution of the d orbitals to the density of states at the impurity level in all clusters is detected.