Pathways for thermal phosphorus desorption from the silicon (001) surface
We use density-functional theory and transition-state search methods to characterize the thermal desorption of P2 molecules from the phosphorus-doped silicon 001 surface. We compare two desorption pathways, one proceeding via an in-surface P-P homodimer, the other via an on-surface P-P addimer. Whil...
| Main Authors: | , , , |
|---|---|
| Format: | Journal Article |
| Published: |
American Physical Society
2010
|
| Online Access: | http://hdl.handle.net/20.500.11937/27831 |
| _version_ | 1848752372382171136 |
|---|---|
| author | Bennett, J. M. Warschkow, O. Marks, Nigel McKenzie, D. |
| author_facet | Bennett, J. M. Warschkow, O. Marks, Nigel McKenzie, D. |
| author_sort | Bennett, J. M. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We use density-functional theory and transition-state search methods to characterize the thermal desorption of P2 molecules from the phosphorus-doped silicon 001 surface. We compare two desorption pathways, one proceeding via an in-surface P-P homodimer, the other via an on-surface P-P addimer. While intuitive, the homodimer pathway has an overly large reaction barrier which is not consistent with experimental measurements in the literature. Instead, P2 desorption proceeds by the alternative addimer pathway which requires the presence of silicon adatoms. We present a simple chemical-potential model which explains the appearance of these adatoms at high temperatures. |
| first_indexed | 2025-11-14T08:07:34Z |
| format | Journal Article |
| id | curtin-20.500.11937-27831 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:07:34Z |
| publishDate | 2010 |
| publisher | American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-278312017-09-13T15:55:52Z Pathways for thermal phosphorus desorption from the silicon (001) surface Bennett, J. M. Warschkow, O. Marks, Nigel McKenzie, D. We use density-functional theory and transition-state search methods to characterize the thermal desorption of P2 molecules from the phosphorus-doped silicon 001 surface. We compare two desorption pathways, one proceeding via an in-surface P-P homodimer, the other via an on-surface P-P addimer. While intuitive, the homodimer pathway has an overly large reaction barrier which is not consistent with experimental measurements in the literature. Instead, P2 desorption proceeds by the alternative addimer pathway which requires the presence of silicon adatoms. We present a simple chemical-potential model which explains the appearance of these adatoms at high temperatures. 2010 Journal Article http://hdl.handle.net/20.500.11937/27831 10.1103/PhysRevB.82.235417 American Physical Society restricted |
| spellingShingle | Bennett, J. M. Warschkow, O. Marks, Nigel McKenzie, D. Pathways for thermal phosphorus desorption from the silicon (001) surface |
| title | Pathways for thermal phosphorus desorption from the silicon (001) surface |
| title_full | Pathways for thermal phosphorus desorption from the silicon (001) surface |
| title_fullStr | Pathways for thermal phosphorus desorption from the silicon (001) surface |
| title_full_unstemmed | Pathways for thermal phosphorus desorption from the silicon (001) surface |
| title_short | Pathways for thermal phosphorus desorption from the silicon (001) surface |
| title_sort | pathways for thermal phosphorus desorption from the silicon (001) surface |
| url | http://hdl.handle.net/20.500.11937/27831 |