Abstract
The boron-nitrogen (B-N) co-doped diamond with different structures have been studied by the first-principle calculations to find possible defect structures to achieve effective n-type doping. Nitrogen doped diamond itself shows the characteristics of direct bandgap, however its big gap between donor level and conduction band minimum (CBM) may contribute to its undesirable ionization energy. We found for the first time B-N co-doping as a promising method to overcome the disadvantages of N doping in diamond. B-N co-doped diamond, especially the B-N3 defect, retains the characteristics of direct band gap, and has the advantages of low ionization energy and low formation energy. The effective mass of electron/ hole of B-N co-doped diamond is less than that of pure diamond, indicating better conductivity in diamond. The N-2p states play vital role in the conduction band edge of B-N3 co-doped diamond. Hence, the B-N3 has outstanding performance and is expected to become a promising option for N-type doping in diamond.
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Zhou, D., Tang, L., Zhang, J., Yue, R., Wang, Y. (2022). n-type B-N Co-doping and N Doping in Diamond from First Principles. In: Groen, D., de Mulatier, C., Paszynski, M., Krzhizhanovskaya, V.V., Dongarra, J.J., Sloot, P.M.A. (eds) Computational Science – ICCS 2022. ICCS 2022. Lecture Notes in Computer Science, vol 13350. Springer, Cham. https://doi.org/10.1007/978-3-031-08751-6_38
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