Electronic structure of the phosphorus-vacancy complex in silicon: A resonant-bond model
Loading...
Access rights
© 2004 American Physical Society (APS). This is the accepted version of the following article: Ganchenkova, M. G. & Kuznetsov, A. Yu. & Nieminen, Risto M. 2004. Electronic structure of the phosphorus-vacancy complex in silicon: A resonant-bond model. Physical Review B. Volume 70, Issue 11. 115204/1-11. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.70.115204, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.115204.
Final published version
URL
Journal Title
Journal ISSN
Volume Title
School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
Major/Subject
Mcode
Degree programme
Language
en
Pages
115204/1-11
Series
Physical Review B, Volume 70, Issue 11
Abstract
Using first-principles calculations, the electronic structure of the phosphorus-vacancy pair in silicon has been studied. Detailed analysis of the atomic displacement fields associated with the atomic structure optimization after the defect formation indicates a strong dependence of the character and magnitude of relaxation both on the supercell size and the E-center charge state. Our simulation results strongly suggest that the E-center structure is of the resonant-bond type with a strong localization of an electron pair at the phosphorus atom. The energy level splitting for shared electrons in a vacancy due to the appearance of the resonance distortion is discussed, as well as the nature of and the reasons for the level occupation.Description
Other note
Citation
Ganchenkova, M. G. & Kuznetsov, A. Yu. & Nieminen, Risto M. 2004. Electronic structure of the phosphorus-vacancy complex in silicon: A resonant-bond model. Physical Review B. Volume 70, Issue 11. 115204/1-11. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.70.115204.