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Title: Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide

Abstract

The thermal stability of an antisite pair in 3C-SiC is studied using ab initio molecular dynamics within the framework of density functional theory. The lifetime of the antisite pair configuration is calculated for temperatures between 1800 and 2250 K, and the effective activation energy for antisite pair recombination is determined to be 2.52 eV. The recombination energy path and static energy barrier are also calculated using the nudged elastic band method, along with the dimer method to accurately locate the transition states. The consistency of the results suggests that the antisite pair cannot be correlated with the DI photoluminescence center, as proposed by previously theoretical interpretations. An extended exchange mechanism is found for the antisite pair recombination, and this may be a dominant mechanism for antisite pair recombination and diffusion of impurities in compound semiconductors.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
909462
Report Number(s):
PNNL-SA-55091
Journal ID: ISSN 0003-6951; APPLAB; 8208; KC0201020; TRN: US200722%%1093
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters, 90(22):Art. No. 221915; Journal Volume: 90; Journal Issue: 22
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; SILICON CARBIDES; ELECTRONIC STRUCTURE; CARBON; COMPOSITE MATERIALS; MOLECULAR DYNAMICS METHOD; DENSITY FUNCTIONAL METHOD; ACTIVATION ENERGY; PHOTOLUMINESCENCE; RECOMBINATION; Ab initio calculation; Antisite defects; annealing behavior; Silicon Carbide; Environmental Molecular Sciences Laboratory

Citation Formats

Gao, Fei, Du, Jincheng, Bylaska, Eric J., Posselt, Matthias, and Weber, William J. Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide. United States: N. p., 2007. Web. doi:10.1063/1.2743751.
Gao, Fei, Du, Jincheng, Bylaska, Eric J., Posselt, Matthias, & Weber, William J. Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide. United States. doi:10.1063/1.2743751.
Gao, Fei, Du, Jincheng, Bylaska, Eric J., Posselt, Matthias, and Weber, William J. Mon . "Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide". United States. doi:10.1063/1.2743751.
@article{osti_909462,
title = {Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide},
author = {Gao, Fei and Du, Jincheng and Bylaska, Eric J. and Posselt, Matthias and Weber, William J.},
abstractNote = {The thermal stability of an antisite pair in 3C-SiC is studied using ab initio molecular dynamics within the framework of density functional theory. The lifetime of the antisite pair configuration is calculated for temperatures between 1800 and 2250 K, and the effective activation energy for antisite pair recombination is determined to be 2.52 eV. The recombination energy path and static energy barrier are also calculated using the nudged elastic band method, along with the dimer method to accurately locate the transition states. The consistency of the results suggests that the antisite pair cannot be correlated with the DI photoluminescence center, as proposed by previously theoretical interpretations. An extended exchange mechanism is found for the antisite pair recombination, and this may be a dominant mechanism for antisite pair recombination and diffusion of impurities in compound semiconductors.},
doi = {10.1063/1.2743751},
journal = {Applied Physics Letters, 90(22):Art. No. 221915},
number = 22,
volume = 90,
place = {United States},
year = {Mon May 28 00:00:00 EDT 2007},
month = {Mon May 28 00:00:00 EDT 2007}
}
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