drumm-abinitio-2013.pdf (1.44 MB)
Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon
journal contribution
posted on 2013-02-27, 00:00 authored by Daniel DrummDaniel Drumm, Akin Budi, Manolo C Per, Salvy P Russo, Lloyd C L Hollenberg: 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%.
History
Journal
Nanoscale research lettersVolume
8Issue
1Article number
111Pagination
1 - 11Publisher
SpringerOpenLocation
Berlin, GermanyPublisher DOI
Link to full text
ISSN
1931-7573Language
engPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2013, The AuthorsUsage metrics
Keywords
Density functional theoryValley splittingδ-Doped layersPhosphorus in siliconBasis setsScience & TechnologyTechnologyPhysical SciencesNanoscience & NanotechnologyMaterials Science, MultidisciplinaryPhysics, AppliedScience & Technology - Other TopicsMaterials SciencePhysicsd-Doped layersELECTRONIC-STRUCTUREQUANTUM-WELLSPSEUDOPOTENTIALSSUPERLATTICESLAYERScond-mat.mtrl-sciquant-phCondensed Matter Physics
Licence
Exports
RefWorks
BibTeX
Ref. manager
Endnote
DataCite
NLM
DC