First-principles calculations of tellurium-related doping in diamond

The impacts of tellurium (Te) doping and selenium-tellurium (Se-Te) co-doping on the electronic structure of diamond are investigated by applying density functional theory (DFT). The formation energies, band structures, densities of states (DOS), electronic properties and electron effective masses of the introduced defects are analyzed. Furthermore, the study investigates the impact of the number of carbon vacancies associated with Te atoms on diamond doping. The results show that a carbon vacancy greatly reduces the difficulty of doping Te in diamond. In Se-Te co-doped diamond, charge difference density analysis and Bader's method confirm that the Se-Te structures display n-type semiconducting behavior, with Se and Te atoms serving as acceptors in the diamond. Moreover, the calculated effective mass of electron in the SeTeV structure is notably lower than that of pure diamond. This discrepancy indicates that SeTeV doping could substantially augment the electron mobility in diamond.