Spin-Resolved Visible Optical Spectra and Electronic Characteristics of Defect-Mediated Hexagonal Boron Nitride Monolayer
Defect-mediated hexagonal boron nitride (hBN) supercells display visible optical spectra and electronic characteristics. The defects in the hBN supercells included atomic vacancy, antisite, antisite vacancy, and the substitution of a foreign atom for boron or nitrogen. The hBN supercells with V<s...
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MDPI AG
2022-06-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/12/7/906 |
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| author | Sheng Yu Tikaram Neupane Bagher Tabibi Qiliang Li Felix Jaetae Seo |
| author_facet | Sheng Yu Tikaram Neupane Bagher Tabibi Qiliang Li Felix Jaetae Seo |
| author_sort | Sheng Yu |
| collection | DOAJ |
| description | Defect-mediated hexagonal boron nitride (hBN) supercells display visible optical spectra and electronic characteristics. The defects in the hBN supercells included atomic vacancy, antisite, antisite vacancy, and the substitution of a foreign atom for boron or nitrogen. The hBN supercells with V<sub>B</sub>, C<sub>B</sub>, and N<sub>B</sub>-V<sub>N</sub> were characterized by a high electron density of states across the Fermi level, which indicated high conductive electronic characteristics. The hBNs with defects including atomic vacancy, antisite at atomic vacancy, and substitution of a foreign atom for boron or nitride exhibited distinct spin-resolved optical and electronic characteristics, while defects of boron and nitrogen antisite did not display the spin-resolved optical characteristics. The hBNs with positively charged defects exhibited dominant optical and electronic characteristics in the longer spectral region. Acknowledgment: This work at HU is supported by ARO W911NF-15-1-0535, NSF HRD-1137747, and NASA NNX15AQ03A. |
| first_indexed | 2024-03-09T12:03:54Z |
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| id | doaj.art-9f5ea3787d5d431bb0a7113a7124148f |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-09T12:03:54Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
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| series | Crystals |
| spelling | doaj.art-9f5ea3787d5d431bb0a7113a7124148f2023-11-30T23:01:06ZengMDPI AGCrystals2073-43522022-06-0112790610.3390/cryst12070906Spin-Resolved Visible Optical Spectra and Electronic Characteristics of Defect-Mediated Hexagonal Boron Nitride MonolayerSheng Yu0Tikaram Neupane1Bagher Tabibi2Qiliang Li3Felix Jaetae Seo4Advanced Center for Laser Science and Spectroscopy, Department of Physics, Hampton University, Hampton, VA 23668, USAAdvanced Center for Laser Science and Spectroscopy, Department of Physics, Hampton University, Hampton, VA 23668, USAAdvanced Center for Laser Science and Spectroscopy, Department of Physics, Hampton University, Hampton, VA 23668, USADepartment of Electrical and Computer Engineering, George Mason University, Fairfax, VA 22030, USAAdvanced Center for Laser Science and Spectroscopy, Department of Physics, Hampton University, Hampton, VA 23668, USADefect-mediated hexagonal boron nitride (hBN) supercells display visible optical spectra and electronic characteristics. The defects in the hBN supercells included atomic vacancy, antisite, antisite vacancy, and the substitution of a foreign atom for boron or nitrogen. The hBN supercells with V<sub>B</sub>, C<sub>B</sub>, and N<sub>B</sub>-V<sub>N</sub> were characterized by a high electron density of states across the Fermi level, which indicated high conductive electronic characteristics. The hBNs with defects including atomic vacancy, antisite at atomic vacancy, and substitution of a foreign atom for boron or nitride exhibited distinct spin-resolved optical and electronic characteristics, while defects of boron and nitrogen antisite did not display the spin-resolved optical characteristics. The hBNs with positively charged defects exhibited dominant optical and electronic characteristics in the longer spectral region. Acknowledgment: This work at HU is supported by ARO W911NF-15-1-0535, NSF HRD-1137747, and NASA NNX15AQ03A.https://www.mdpi.com/2073-4352/12/7/906defectatomic layerdensity functional theory (DFT) |
| spellingShingle | Sheng Yu Tikaram Neupane Bagher Tabibi Qiliang Li Felix Jaetae Seo Spin-Resolved Visible Optical Spectra and Electronic Characteristics of Defect-Mediated Hexagonal Boron Nitride Monolayer Crystals defect atomic layer density functional theory (DFT) |
| title | Spin-Resolved Visible Optical Spectra and Electronic Characteristics of Defect-Mediated Hexagonal Boron Nitride Monolayer |
| title_full | Spin-Resolved Visible Optical Spectra and Electronic Characteristics of Defect-Mediated Hexagonal Boron Nitride Monolayer |
| title_fullStr | Spin-Resolved Visible Optical Spectra and Electronic Characteristics of Defect-Mediated Hexagonal Boron Nitride Monolayer |
| title_full_unstemmed | Spin-Resolved Visible Optical Spectra and Electronic Characteristics of Defect-Mediated Hexagonal Boron Nitride Monolayer |
| title_short | Spin-Resolved Visible Optical Spectra and Electronic Characteristics of Defect-Mediated Hexagonal Boron Nitride Monolayer |
| title_sort | spin resolved visible optical spectra and electronic characteristics of defect mediated hexagonal boron nitride monolayer |
| topic | defect atomic layer density functional theory (DFT) |
| url | https://www.mdpi.com/2073-4352/12/7/906 |
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