Ab initio calculations of point defects in silicon
Conference
·
OSTI ID:20015007
The authors use the ab initio plane wave pseudopotential method and the density functional theory (DFT) to study the arsenic(As)-vacancy interactions in silicon. The detailed lattice distortions surrounding the As-vacancy defect and the energetics of As-vacancy reaction around the six-fold ring are investigated. The authors find that the As displaces its neighboring silicon atoms outward while the vacancy attracts its neighboring atoms inward. The binding energy and the formation energy of an As-vacancy pair are 1.21 eV and 2.37 eV, respectively. Once the vacancy and As binds together, the highest migration barrier for the whole complex is 1.19 eV, which is in good agreement with the experimental measurement of 1.07 eV. The calculated activation energy for the vacancy mediated diffusion of the neutral As in silicon is 3.56 eV. The nature of the binding between As and vacancy is explained from the lattice distortions introduced by the As-vacancy complex.
- Research Organization:
- Los Alamos National Lab., NM (US)
- Sponsoring Organization:
- US Department of Energy
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 20015007
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab initio calculations of As-vacancy interactions in silicon
Ab initio study of point defects near stacking faults in 3C-SiC
Ab initio study of point defects in magnesium oxide
Technical Report
·
Wed Mar 31 23:00:00 EST 1999
·
OSTI ID:334208
Ab initio study of point defects near stacking faults in 3C-SiC
Journal Article
·
Sat Jul 02 00:00:00 EDT 2016
· Computational Materials Science
·
OSTI ID:1261565
Ab initio study of point defects in magnesium oxide
Journal Article
·
Thu Nov 01 00:00:00 EDT 2007
· Physical Review. B, Condensed Matter and Materials Physics
·
OSTI ID:21052760