Calculations on the Silicon Vacancy
Abstract
Vacancies and other intrinsic point defects in semiconductors are important to dopant diffusion, therefore a thorough understanding of these defects is a prerequisite for diffusion analysis. The results of ab initio plane-wave calculations for the silicon vacancy are discussed. Comparisons are made between symmetry conserving (T_d) relaxations and reduced symmetry relaxations such as tetrahedral (D_2d) and trigonal (C_3v). Also, we briefly detail the effects of system size, plane-wave cutoff and k-point sampling on the relaxations and relative energies. Finally, the electronic structure near the vacancy is analyzed in terms of an order(N) method which solves for a set of localized, "bonding" orbitals as opposed to occupied, delocalized, stationary states. Work supported by the U.S. Department of Energy under contract No. DE-AC04-94AL85000.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1996
- Bibcode:
- 1996APS..MAR.J2602M