Phosphorus d-doped silicon: mixed-atom pseudopotentials and dopant disorder effects
Within a full density functional theory framework we calculate the band structure and doping potential for phosphorus d-doped silicon. We compare two different representations of the dopant plane; pseudo-atoms in which the nuclear charge is fractional between silicon and phosphorus, and explicit arr...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
IOP
2011
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| Online Access: | http://stacks.iop.org/Nano/22/065701 http://hdl.handle.net/20.500.11937/24873 |
| _version_ | 1848751549763813376 |
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| author | Carter, Damien Marks, Nigel Warschkow, O. McKenzie, D. |
| author_facet | Carter, Damien Marks, Nigel Warschkow, O. McKenzie, D. |
| author_sort | Carter, Damien |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Within a full density functional theory framework we calculate the band structure and doping potential for phosphorus d-doped silicon. We compare two different representations of the dopant plane; pseudo-atoms in which the nuclear charge is fractional between silicon and phosphorus, and explicit arrangements employing distinct silicon and phosphorus atoms. While the pseudo-atom approach offers several computational advantages, the explicit model calculations differ in a number of key points, including the valley splitting, the Fermi level and the width of the doping potential. These findings have implications for parameters used in device modelling. |
| first_indexed | 2025-11-14T07:54:30Z |
| format | Journal Article |
| id | curtin-20.500.11937-24873 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:54:30Z |
| publishDate | 2011 |
| publisher | IOP |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-248732017-09-13T15:51:05Z Phosphorus d-doped silicon: mixed-atom pseudopotentials and dopant disorder effects Carter, Damien Marks, Nigel Warschkow, O. McKenzie, D. Phosphorus d-doped silicon Within a full density functional theory framework we calculate the band structure and doping potential for phosphorus d-doped silicon. We compare two different representations of the dopant plane; pseudo-atoms in which the nuclear charge is fractional between silicon and phosphorus, and explicit arrangements employing distinct silicon and phosphorus atoms. While the pseudo-atom approach offers several computational advantages, the explicit model calculations differ in a number of key points, including the valley splitting, the Fermi level and the width of the doping potential. These findings have implications for parameters used in device modelling. 2011 Journal Article http://hdl.handle.net/20.500.11937/24873 10.1088/0957-4484/22/6/065701 http://stacks.iop.org/Nano/22/065701 IOP restricted |
| spellingShingle | Phosphorus d-doped silicon Carter, Damien Marks, Nigel Warschkow, O. McKenzie, D. Phosphorus d-doped silicon: mixed-atom pseudopotentials and dopant disorder effects |
| title | Phosphorus d-doped silicon: mixed-atom pseudopotentials and dopant disorder effects |
| title_full | Phosphorus d-doped silicon: mixed-atom pseudopotentials and dopant disorder effects |
| title_fullStr | Phosphorus d-doped silicon: mixed-atom pseudopotentials and dopant disorder effects |
| title_full_unstemmed | Phosphorus d-doped silicon: mixed-atom pseudopotentials and dopant disorder effects |
| title_short | Phosphorus d-doped silicon: mixed-atom pseudopotentials and dopant disorder effects |
| title_sort | phosphorus d-doped silicon: mixed-atom pseudopotentials and dopant disorder effects |
| topic | Phosphorus d-doped silicon |
| url | http://stacks.iop.org/Nano/22/065701 http://hdl.handle.net/20.500.11937/24873 |