Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces
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 studie...
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MDPI AG
2021-02-01
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| author | Siyuan Nie Wei Shen Shengnan Shen Hui Li Yuanhui Pan Yuechang Sun Yinghua Chen Haiqin Qi |
| author_facet | Siyuan Nie Wei Shen Shengnan Shen Hui Li Yuanhui Pan Yuechang Sun Yinghua Chen Haiqin Qi |
| author_sort | Siyuan Nie |
| collection | DOAJ |
| description | 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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| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-09T00:39:32Z |
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| spelling | doaj.art-75f68fd224414a159eda0b8030338ba52023-12-11T17:53:42ZengMDPI AGApplied Sciences2076-34172021-02-01114189610.3390/app11041896Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond SurfacesSiyuan Nie0Wei Shen1Shengnan Shen2Hui Li3Yuanhui Pan4Yuechang Sun5Yinghua Chen6Haiqin Qi7School of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, ChinaSchool of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, ChinaSchool of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, ChinaSchool of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, ChinaSchool of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, ChinaSchool of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, ChinaSchool of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, ChinaSchool of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, ChinaPhosphorus 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.https://www.mdpi.com/2076-3417/11/4/1896diamond filmdensity functional theoryphosphorus doping |
| spellingShingle | Siyuan Nie Wei Shen Shengnan Shen Hui Li Yuanhui Pan Yuechang Sun Yinghua Chen Haiqin Qi Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces Applied Sciences diamond film density functional theory phosphorus doping |
| title | Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces |
| title_full | Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces |
| title_fullStr | Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces |
| title_full_unstemmed | Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces |
| title_short | Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces |
| title_sort | effects of vacancy and hydrogen on the growth and morphology of n type phosphorus doped diamond surfaces |
| topic | diamond film density functional theory phosphorus doping |
| url | https://www.mdpi.com/2076-3417/11/4/1896 |
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