Electronic structure models of phosphorus 0-doped silicon
We report a density-functional theory treatment of phosphorus 0-doped silicon. Using large asymmetric unit cells with up to 800 atoms, we obtain first-principles doping potentials, band energies, and donor-electron distributions. The explicit and nonempirical description of both valence and donor el...
| Main Authors: | , , , |
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| Format: | Journal Article |
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American Physical Society
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/4207 |
| _version_ | 1848744450834038784 |
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| author | Carter, Damien Warschkow, O. Marks, Nigel McKenzie, D. |
| author_facet | Carter, Damien Warschkow, O. Marks, Nigel McKenzie, D. |
| author_sort | Carter, Damien |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We report a density-functional theory treatment of phosphorus 0-doped silicon. Using large asymmetric unit cells with up to 800 atoms, we obtain first-principles doping potentials, band energies, and donor-electron distributions. The explicit and nonempirical description of both valence and donor electrons improves upon previous models of this system. The effects of overlapping 0-doping potentials in smaller systems are adequately captured using a uniform band alignment shift. |
| first_indexed | 2025-11-14T06:01:40Z |
| format | Journal Article |
| id | curtin-20.500.11937-4207 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:01:40Z |
| publishDate | 2009 |
| publisher | American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-42072018-06-28T01:42:08Z Electronic structure models of phosphorus 0-doped silicon Carter, Damien Warschkow, O. Marks, Nigel McKenzie, D. elemental semiconductors density functional theory phosphorus silicon band structure We report a density-functional theory treatment of phosphorus 0-doped silicon. Using large asymmetric unit cells with up to 800 atoms, we obtain first-principles doping potentials, band energies, and donor-electron distributions. The explicit and nonempirical description of both valence and donor electrons improves upon previous models of this system. The effects of overlapping 0-doping potentials in smaller systems are adequately captured using a uniform band alignment shift. 2009 Journal Article http://hdl.handle.net/20.500.11937/4207 10.1103/PhysRevB.79.033204 American Physical Society fulltext |
| spellingShingle | elemental semiconductors density functional theory phosphorus silicon band structure Carter, Damien Warschkow, O. Marks, Nigel McKenzie, D. Electronic structure models of phosphorus 0-doped silicon |
| title | Electronic structure models of phosphorus 0-doped silicon |
| title_full | Electronic structure models of phosphorus 0-doped silicon |
| title_fullStr | Electronic structure models of phosphorus 0-doped silicon |
| title_full_unstemmed | Electronic structure models of phosphorus 0-doped silicon |
| title_short | Electronic structure models of phosphorus 0-doped silicon |
| title_sort | electronic structure models of phosphorus 0-doped silicon |
| topic | elemental semiconductors density functional theory phosphorus silicon band structure |
| url | http://hdl.handle.net/20.500.11937/4207 |