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

Loading...
Thumbnail Image

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

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.