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Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon

Drumm, Daniel W, Budi, Akin, Per, Manolo C, Russo, Salvy P and L Hollenberg, Lloyd C 2013, Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon, Nanoscale research letters, vol. 8, no. 1, pp. 1-11, doi: 10.1186/1556-276X-8-111.

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Title Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon
Author(s) Drumm, Daniel WORCID iD for Drumm, Daniel W orcid.org/0000-0001-5663-1387
Budi, Akin
Per, Manolo C
Russo, Salvy P
L Hollenberg, Lloyd C
Journal name Nanoscale research letters
Volume number 8
Issue number 1
Article ID 111
Start page 1
End page 11
Total pages 11
Publisher SpringerOpen
Place of publication Berlin, Germany
Publication date 2013-02-27
ISSN 1931-7573
Keyword(s) density functional theory
valley splitting
δ-doped layers
phosphorus in silicon
basis sets
science & technology
technology
physical sciences
nanoscience & nanotechnology
materials science
physics
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%.
Language eng
DOI 10.1186/1556-276X-8-111
Field of Research 0204 Condensed Matter Physics
0912 Materials Engineering
1007 Nanotechnology
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2013, The Authors
Free to Read? Yes
Use Rights Creative Commons Attribution licence
Persistent URL http://hdl.handle.net/10536/DRO/DU:30110673

Document type: Journal Article
Collections: Faculty of Health
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Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.