Electronic structure of the phosphorus-vacancy complex in silicon: A resonant-bond model

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2004
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
Keywords
silicon, phosphorus-vacancy pair, electronic structure
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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.