Identification of the migration path of interstitial carbon in silicon

R. B. Capaz, A. Dal Pino, Jr., and J. D. Joannopoulos
Phys. Rev. B 50, 7439 – Published 15 September 1994
PDFExport Citation

Abstract

We have performed ab initio total-energy calculations of ground-state properties and migration paths of interstitial carbon in silicon. The ground state involves threefold-coordinated carbon and silicon atoms and its geometry suggests primarily p and sp bonding for carbon, rather than sp2 one would naively expect. Examination of possible migration paths reveals that only three correspond to small ‘‘jumps’’ involving a single ‘‘bond breaking.’’ Of these, we predict that only one has a barrier of considerably lower energy (∼0.5 eV) and involves an intermediate ‘‘saddle-point’’ configuration of C2 symmetry.

  • Received 5 May 1994

DOI:https://doi.org/10.1103/PhysRevB.50.7439

©1994 American Physical Society

Authors & Affiliations

R. B. Capaz

  • Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

A. Dal Pino, Jr.

  • Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139
  • Instituto Tecnológico da Aeronáutica, São José dos Campos, São Paulo 12228, Brazil

J. D. Joannopoulos

  • Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

References (Subscription Required)

Click to Expand
Issue

Vol. 50, Iss. 11 — 15 September 1994

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×