N-type diamond semiconductor induced by co-doping selenium and boron

First-principles calculations were conducted to study the possibility of using selenium (Se)-doped and Se-X [X = boron (B), nitrogen (N), oxygen (O), fluorine (F)] co-doped diamonds as n-type diamond semiconductors. The calculation results indicate that Se-doped diamond and Se-B co-doped diamond exhibit n-type semiconductor characteristics. Moreover, they have direct band gaps of 3.146 eV and 3.425 eV, respectively. However, the preparation of Se-doped diamond through experiments is difficult because of its high defect formation energy of 14.476 eV. Meanwhile, obtaining Se-N, Se-O, and Se-F co-doped diamonds through experiments is challenging because of their high defect formation energies of 15.151, 16.506 and 17.995 eV, respectively. Fortunately, Se-B co-doped diamond with a defect formation energy of 8.834 eV can be prepared by experiment. The electron effective mass of Se-B co-doped diamond in [010] direction is 0.773 m0, which is smaller than the electron effective mass of diamond in [010] direction (1.591 m0). It means doping Se-B can improve the electron mobility of diamond. The ionization energy of Se-B co-doped diamond is 0.428 eV, which indicates that the Se-B impurity generates a shallow donor level. It can conclude that Se-B co-doped diamond is an available n-type diamond semiconductor.

Automated summary

First-principles calculations were conducted to study the possibility of using selenium-doped and Se-X [X = boron (B), nitrogen (N), oxygen (O), fluorine (F)] co-doped diamonds as n-type diamond semiconductors. It was found that Se-doped diamond and Se-B co-doped diamond exhibit n-type semiconductor characteristics, with direct band gaps of 3.146 eV and 3.425 eV respectively. However, experimentally preparing Se-doped diamond is challenging due to its high defect formation energy, while obtaining Se-N, Se-O, and Se-F co-doped diamonds is also difficult because of their high defect formation energies. Fortunately, Se-B co-doped diamond can be prepared experimentally and is found to have improved electron mobility compared to undoped diamond, making it a potential n-type diamond semiconductor.