| Summary: | Phosphorus is regarded as the best substitutional donor for n-type diamonds. However, because of vacancy-related complexes, H-related complexes, and other defects in P-doped diamonds, obtaining n-type diamonds with satisfying properties is challenging. In this report, PV and PVH complexes are studied in detail using density function theory (DFT). The formation energy reveals the possibility of emergency of these complexes when doping a single P atom. Although vacancies have difficulty forming on the surface alone, the presence of P atoms benefits the formation of PV and PVH complexes and significantly increases crystal vacancies, especially in (111) diamond surfaces. Compared to (111) surfaces, PV and PVH complexes more easily form on (001) surfaces. However, the formation energies of these complexes on (001) surfaces are higher than those of doping P atoms. Studying the structural deformation demonstrated that both constraints of the upper and lower C layers and forces caused by structural deformation prevented doping P atoms. By analyzing the bond population around these dopants, it finds that the bond populations of P–C bonds of PVH complexes are larger than those of PV complexes, indicating that the PV complexes are not as stable as the PVH complexes.
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