Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen Atoms
In this work, the first-principles study based on density functional theory was applied to investigate the geometries, electronic structures, and optical properties in four directions of the Si-NWs surface, which are modified by oxygen atoms. The results show that the geometries, band structures, an...
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| Format: | Article |
| Language: | English |
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Wiley
2024-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2024/6075560 |
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| author | Xue-Ke Wu Song Zhang Yan-Lin Tang |
| author_facet | Xue-Ke Wu Song Zhang Yan-Lin Tang |
| author_sort | Xue-Ke Wu |
| collection | DOAJ |
| description | In this work, the first-principles study based on density functional theory was applied to investigate the geometries, electronic structures, and optical properties in four directions of the Si-NWs surface, which are modified by oxygen atoms. The results show that the geometries, band structures, and optical properties of the Si-NWs are affected by the modification of oxygen atoms. The Si─Si bonds adjacent to the region modified by oxygen atoms elongate, the cell volumes decrease, while the energy gaps of Si-NWs narrow. Evident impurity bands appear on the energy bands of the modified Si-NWs, forming S═O double bonds. A blue shift of the perpendicular component spectra of the dielectric constant relative to parallel spectra can be observed for Si [100]-NW, Si [111]-NW, and Si [112]-NW. At the same time, the real and imaginary parts of the dielectric function spectra of all Si-NWs are red-shifted after the modification by oxygen atoms, and the spectra of Si [111]-NWs forming Si═O double bonds are the most significant red-shifted. These results can provide a theoretical reference for preparing nano-silicon optoelectronic materials and devices. |
| format | Article |
| id | doaj-art-64782c07b2a34b308fb5099aacd533e9 |
| institution | Kabale University |
| issn | 1687-8124 |
| language | English |
| publishDate | 2024-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-64782c07b2a34b308fb5099aacd533e92025-02-03T11:53:48ZengWileyAdvances in Condensed Matter Physics1687-81242024-01-01202410.1155/2024/6075560Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen AtomsXue-Ke Wu0Song Zhang1Yan-Lin Tang2College of ScienceCollege of ScienceCollege of PhysicsIn this work, the first-principles study based on density functional theory was applied to investigate the geometries, electronic structures, and optical properties in four directions of the Si-NWs surface, which are modified by oxygen atoms. The results show that the geometries, band structures, and optical properties of the Si-NWs are affected by the modification of oxygen atoms. The Si─Si bonds adjacent to the region modified by oxygen atoms elongate, the cell volumes decrease, while the energy gaps of Si-NWs narrow. Evident impurity bands appear on the energy bands of the modified Si-NWs, forming S═O double bonds. A blue shift of the perpendicular component spectra of the dielectric constant relative to parallel spectra can be observed for Si [100]-NW, Si [111]-NW, and Si [112]-NW. At the same time, the real and imaginary parts of the dielectric function spectra of all Si-NWs are red-shifted after the modification by oxygen atoms, and the spectra of Si [111]-NWs forming Si═O double bonds are the most significant red-shifted. These results can provide a theoretical reference for preparing nano-silicon optoelectronic materials and devices.http://dx.doi.org/10.1155/2024/6075560 |
| spellingShingle | Xue-Ke Wu Song Zhang Yan-Lin Tang Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen Atoms Advances in Condensed Matter Physics |
| title | Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen Atoms |
| title_full | Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen Atoms |
| title_fullStr | Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen Atoms |
| title_full_unstemmed | Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen Atoms |
| title_short | Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen Atoms |
| title_sort | study on the electronic structures and optical properties in four directions of si nws modified by oxygen atoms |
| url | http://dx.doi.org/10.1155/2024/6075560 |
| work_keys_str_mv | AT xuekewu studyontheelectronicstructuresandopticalpropertiesinfourdirectionsofsinwsmodifiedbyoxygenatoms AT songzhang studyontheelectronicstructuresandopticalpropertiesinfourdirectionsofsinwsmodifiedbyoxygenatoms AT yanlintang studyontheelectronicstructuresandopticalpropertiesinfourdirectionsofsinwsmodifiedbyoxygenatoms |