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Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon
The differences in energy between electronic bands due to valley splitting are of paramount importance in interpreting transport spectroscopy experiments on state-of-the-art quantum devices defined by scanning tunnelling microscope lithography. Using vasp, we develop a plane-wave density functional...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3606473/ https://www.ncbi.nlm.nih.gov/pubmed/23445785 http://dx.doi.org/10.1186/1556-276X-8-111 |
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author | Drumm, Daniel W Budi, Akin Per, Manolo C Russo, Salvy P L Hollenberg, Lloyd C |
author_facet | Drumm, Daniel W Budi, Akin Per, Manolo C Russo, Salvy P L Hollenberg, Lloyd C |
author_sort | Drumm, Daniel W |
collection | PubMed |
description | The differences in energy between electronic bands due to valley splitting are of paramount importance in interpreting transport spectroscopy experiments on state-of-the-art quantum devices defined by scanning tunnelling microscope lithography. Using vasp, we develop a plane-wave density functional theory description of systems which is size limited due to computational tractability. Nonetheless, we provide valuable data for the benchmarking of empirical modelling techniques more capable of extending this discussion to confined disordered systems or actual devices. We then develop a less resource-intensive alternative via localised basis functions in siesta, retaining the physics of the plane-wave description, and extend this model beyond the capability of plane-wave methods to determine the ab initio valley splitting of well-isolated δ-layers. In obtaining an agreement between plane-wave and localised methods, we show that valley splitting has been overestimated in previous ab initio calculations by more than 50%. |
format | Online Article Text |
id | pubmed-3606473 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | Springer |
record_format | MEDLINE/PubMed |
spelling | pubmed-36064732013-03-25 Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon Drumm, Daniel W Budi, Akin Per, Manolo C Russo, Salvy P L Hollenberg, Lloyd C Nanoscale Res Lett Nano Express The differences in energy between electronic bands due to valley splitting are of paramount importance in interpreting transport spectroscopy experiments on state-of-the-art quantum devices defined by scanning tunnelling microscope lithography. Using vasp, we develop a plane-wave density functional theory description of systems which is size limited due to computational tractability. Nonetheless, we provide valuable data for the benchmarking of empirical modelling techniques more capable of extending this discussion to confined disordered systems or actual devices. We then develop a less resource-intensive alternative via localised basis functions in siesta, retaining the physics of the plane-wave description, and extend this model beyond the capability of plane-wave methods to determine the ab initio valley splitting of well-isolated δ-layers. In obtaining an agreement between plane-wave and localised methods, we show that valley splitting has been overestimated in previous ab initio calculations by more than 50%. Springer 2013-02-27 /pmc/articles/PMC3606473/ /pubmed/23445785 http://dx.doi.org/10.1186/1556-276X-8-111 Text en Copyright ©2013 Drumm et al.; licensee Springer. http://creativecommons.org/licenses/by/2.0 This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Nano Express Drumm, Daniel W Budi, Akin Per, Manolo C Russo, Salvy P L Hollenberg, Lloyd C Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon |
title | Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon |
title_full | Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon |
title_fullStr | Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon |
title_full_unstemmed | Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon |
title_short | Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon |
title_sort | ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon |
topic | Nano Express |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3606473/ https://www.ncbi.nlm.nih.gov/pubmed/23445785 http://dx.doi.org/10.1186/1556-276X-8-111 |
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