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...
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Published in | Nanoscale research letters Vol. 8; no. 1; p. 111 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
New York
Springer New York
27.02.2013
BioMed Central Ltd Springer |
Subjects | |
Online Access | Get full text |
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Summary: | 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%. |
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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 1931-7573 1556-276X 1556-276X |
DOI: | 10.1186/1556-276X-8-111 |