Electronic structure of substitutionally doped diamond: Spin-polarized, hybrid density functional theory analysis

Abstract

Individual substitutional defects in diamond have been theoretically investigated using spin-polarized, hybrid density functional theory method. The revised Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) was applied for the total energy calculation. We analyzed the equilibrium geometry, formation energy as a function of charge state and defect charge transition levels, in order to predict the relative stability and doping nature of each defect. Calculations revealed that the crystal radius cannot be solely used to anticipate trend in the volume relaxation and subsequently defect formation energy. A thorough analysis of formation energy vs Fermi level diagrams indicate that none of the investigated elements can individually generate a shallow acceptor or donor level, competitive with substitutional B and P.