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

Drumm, D, Budi, A, Per, M, Russo, S and Hollenberg, L 2013, 'Ab initio calculation of valley splitting in monolayer delta-doped phosphorus in silicon', Nanoscale Research Letters, vol. 8, no. 111, pp. 1-11.


Document type: Journal Article
Collection: Journal Articles

Title Ab initio calculation of valley splitting in monolayer delta-doped phosphorus in silicon
Author(s) Drumm, D
Budi, A
Per, M
Russo, S
Hollenberg, L
Year 2013
Journal name Nanoscale Research Letters
Volume number 8
Issue number 111
Start page 1
End page 11
Total pages 11
Publisher SpringerOpen
Abstract 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%.
Subject Condensed Matter Modelling and Density Functional Theory
Keyword(s) Density functional theory
Valley splitting
d-Doped layers
Phosphorus in silicon
Basis sets
73.22.-f
31.15.ae
71.15.Mb
DOI - identifier 10.1186/1556-276X-8-111
Copyright notice © 2013 Drumm et al.; licensee Springer. 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.
ISSN 1556-276X
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 19 times in Thomson Reuters Web of Science Article | Citations
Altmetric details:
Access Statistics: 260 Abstract Views  -  Detailed Statistics
Created: Tue, 13 May 2014, 14:01:00 EST by Catalyst Administrator
© 2014 RMIT Research Repository • Powered by Fez SoftwareContact us