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Ab initio calculation of energy levels for phosphorus donors in silicon

Smith, J. S., Budi, A., Per, M. C., Vogt, N., Drumm, D. W., Hollenberg, L. C. L., Cole, J. H. and Russo, S. P. 2017, Ab initio calculation of energy levels for phosphorus donors in silicon, Scientific reports, vol. 7, no. 1, pp. 1-11, doi: 10.1038/s41598-017-06296-8.

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Title Ab initio calculation of energy levels for phosphorus donors in silicon
Author(s) Smith, J. S.
Budi, A.
Per, M. C.
Vogt, N.
Drumm, D. W.ORCID iD for Drumm, D. W. orcid.org/0000-0001-5663-1387
Hollenberg, L. C. L.
Cole, J. H.
Russo, S. P.
Journal name Scientific reports
Volume number 7
Issue number 1
Article ID 6010
Start page 1
End page 11
Total pages 11
Publisher Nature
Place of publication London, Eng.
Publication date 2017-07-20
ISSN 2045-2322
Keyword(s) Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
GENERALIZED-GRADIENT APPROXIMATION
ELECTRON-SPIN
SIESTA METHOD
GROUND-STATE
QUANTUM
SEMICONDUCTORS
SIMULATION
GERMANIUM
SPECTRA
ATOMS
cond-mat.mes-hall
Summary The s manifold energy levels for phosphorus donors in silicon are important input parameters for the design and modeling of electronic devices on the nanoscale. In this paper we calculate these energy levels from first principles using density functional theory. The wavefunction of the donor electron’s ground state is found to have a form that is similar to an atomic s orbital, with an effective Bohr radius of 1.8 nm. The corresponding binding energy of this state is found to be 41 meV, which is in good agreement with the currently accepted value of 45.59 meV. We also calculate the energies of the excited 1s(T 2) and 1s(E) states, finding them to be 32 and 31 meV respectively.
Language eng
DOI 10.1038/s41598-017-06296-8
Field of Research 110399 Clinical Sciences not elsewhere classified
HERDC Research category C1.1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2017, The Authors
Free to Read? Yes
Use Rights Creative Commons Attribution licence
Persistent URL http://hdl.handle.net/10536/DRO/DU:30110004

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.