Ab initio calculation of energy levels for phosphorus donors in silicon

Abstract 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 dono...

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Autores principales:	J. S. Smith, A. Budi, M. C. Per, N. Vogt, D. W. Drumm, L. C. L. Hollenberg, J. H. Cole, S. P. Russo
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/a86e543ab1a74d96ad4f8afe4cc46aab
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spelling	oai:doaj.org-article:a86e543ab1a74d96ad4f8afe4cc46aab2021-12-02T16:06:45ZAb initio calculation of energy levels for phosphorus donors in silicon10.1038/s41598-017-06296-82045-2322https://doaj.org/article/a86e543ab1a74d96ad4f8afe4cc46aab2017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06296-8https://doaj.org/toc/2045-2322Abstract 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.J. S. SmithA. BudiM. C. PerN. VogtD. W. DrummL. C. L. HollenbergJ. H. ColeS. P. RussoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q J. S. Smith A. Budi M. C. Per N. Vogt D. W. Drumm L. C. L. Hollenberg J. H. Cole S. P. Russo Ab initio calculation of energy levels for phosphorus donors in silicon
description	Abstract 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.
format	article
author	J. S. Smith A. Budi M. C. Per N. Vogt D. W. Drumm L. C. L. Hollenberg J. H. Cole S. P. Russo
author_facet	J. S. Smith A. Budi M. C. Per N. Vogt D. W. Drumm L. C. L. Hollenberg J. H. Cole S. P. Russo
author_sort	J. S. Smith
title	Ab initio calculation of energy levels for phosphorus donors in silicon
title_short	Ab initio calculation of energy levels for phosphorus donors in silicon
title_full	Ab initio calculation of energy levels for phosphorus donors in silicon
title_fullStr	Ab initio calculation of energy levels for phosphorus donors in silicon
title_full_unstemmed	Ab initio calculation of energy levels for phosphorus donors in silicon
title_sort	ab initio calculation of energy levels for phosphorus donors in silicon
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/a86e543ab1a74d96ad4f8afe4cc46aab
work_keys_str_mv	AT jssmith abinitiocalculationofenergylevelsforphosphorusdonorsinsilicon AT abudi abinitiocalculationofenergylevelsforphosphorusdonorsinsilicon AT mcper abinitiocalculationofenergylevelsforphosphorusdonorsinsilicon AT nvogt abinitiocalculationofenergylevelsforphosphorusdonorsinsilicon AT dwdrumm abinitiocalculationofenergylevelsforphosphorusdonorsinsilicon AT lclhollenberg abinitiocalculationofenergylevelsforphosphorusdonorsinsilicon AT jhcole abinitiocalculationofenergylevelsforphosphorusdonorsinsilicon AT sprusso abinitiocalculationofenergylevelsforphosphorusdonorsinsilicon
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Ab initio calculation of energy levels for phosphorus donors in silicon

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