Abstract
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.
Highlights
Diamonds are third-generation semiconductor materials that are often called ultimate semiconductors
The effects of vacancy and hydrogen on the growth and morphology of n-type phosphorus-doped C (001)-2×1:H and C (111)-1×1:H diamond surfaces are theoretically studied in this investigation
The calculations are based on density function theory (DFT) under periodic boundary conditions
Summary
Diamonds are third-generation semiconductor materials that are often called ultimate semiconductors. Due to their excellent mechanical, chemical, and electronic properties [1], such as high fracture strength, corrosion resistance, high thermal stability, high breakdown field, and high carrier mobility [2] diamonds have attracted considerable attention in many fields. Wide band gap (5.5 eV) makes diamond an ideal electronic material [1]. By doping donor and acceptor atoms in diamonds, the band gap can be adjusted to obtain p-type or n-type diamonds. P-type diamonds have already been successfully produced by doping with boron atoms and is considered as a mature topic [4]. The fabrication of high-quality n-type diamonds remains challenging [5]
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