Electronic structure models of phosphorus 0-doped silicon
dc.contributor.author | Carter, Damien | |
dc.contributor.author | Warschkow, O. | |
dc.contributor.author | Marks, Nigel | |
dc.contributor.author | McKenzie, D. | |
dc.date.accessioned | 2017-01-30T10:37:19Z | |
dc.date.available | 2017-01-30T10:37:19Z | |
dc.date.created | 2009-02-02T18:01:47Z | |
dc.date.issued | 2009 | |
dc.identifier.citation | Carter, Damien and Warschkow, Oliver and Marks, Nigel and McKenzie, David. 2009. Electronic structure models of phosphorus 0-doped silicon. Physical Review B. 79: pp. 033204-1-033204-4. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/4207 | |
dc.identifier.doi | 10.1103/PhysRevB.79.033204 | |
dc.description.abstract |
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. | |
dc.publisher | American Physical Society | |
dc.subject | elemental semiconductors | |
dc.subject | density functional theory | |
dc.subject | phosphorus | |
dc.subject | silicon | |
dc.subject | band structure | |
dc.title | Electronic structure models of phosphorus 0-doped silicon | |
dc.type | Journal Article | |
dcterms.source.volume | 79 | |
dcterms.source.startPage | 033204 | |
dcterms.source.endPage | 1 | |
dcterms.source.issn | 10980121 | |
dcterms.source.title | Physical Review B | |
curtin.note |
Copyright © 2009 The American Physical Society | |
curtin.department | Nanochemistry Research Institute (Research Institute) | |
curtin.accessStatus | Open access | |
curtin.faculty | Department of Applied Chemistry | |
curtin.faculty | Science and Engineering |