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Title: Generation of Frenkel defects in heavily arsenic doped silicon: A first-principles study

Abstract

The generation of Frenkel defects (a self-interstitial and a vacancy) in heavily As doped Si is investigated theoretically based on first-principles total energy calculations. We find that it is much easier to generate a self-interstitial and a vacancy close to substitutional As atoms than in pure Si, due to the lower energy cost. The As atom binds strongly with the vacancy, but does not bind with Si self-interstitial and other As atoms. We have considered several different reactions such as Si{sub 5}{yields}Si{sub 4}V+I, AsSi{sub 4}{yields}AsSi{sub 3}V+I, As{sub 2}Si{sub 3}{yields}As{sub 2}Si{sub 2}V+I, As{sub 3}Si{sub 2}{yields}As{sub 3}SiV+I, and As{sub 4}Si{yields}As{sub 4}V+I. The theoretical results are in good agreement with experimental observations. (c) 2000 American Institute of Physics.

Authors:
 [1];  [1]
  1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
Publication Date:
OSTI Identifier:
20216201
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 87; Journal Issue: 9; Other Information: PBD: 1 May 2000; Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; SILICON; DOPED MATERIALS; ARSENIC; FRENKEL DEFECTS; VACANCIES; INTERSTITIALS; THEORETICAL DATA

Citation Formats

Xie, Jianjun, and Chen, S. P. Generation of Frenkel defects in heavily arsenic doped silicon: A first-principles study. United States: N. p., 2000. Web. doi:10.1063/1.373046.
Xie, Jianjun, & Chen, S. P. Generation of Frenkel defects in heavily arsenic doped silicon: A first-principles study. United States. doi:10.1063/1.373046.
Xie, Jianjun, and Chen, S. P. Mon . "Generation of Frenkel defects in heavily arsenic doped silicon: A first-principles study". United States. doi:10.1063/1.373046.
@article{osti_20216201,
title = {Generation of Frenkel defects in heavily arsenic doped silicon: A first-principles study},
author = {Xie, Jianjun and Chen, S. P.},
abstractNote = {The generation of Frenkel defects (a self-interstitial and a vacancy) in heavily As doped Si is investigated theoretically based on first-principles total energy calculations. We find that it is much easier to generate a self-interstitial and a vacancy close to substitutional As atoms than in pure Si, due to the lower energy cost. The As atom binds strongly with the vacancy, but does not bind with Si self-interstitial and other As atoms. We have considered several different reactions such as Si{sub 5}{yields}Si{sub 4}V+I, AsSi{sub 4}{yields}AsSi{sub 3}V+I, As{sub 2}Si{sub 3}{yields}As{sub 2}Si{sub 2}V+I, As{sub 3}Si{sub 2}{yields}As{sub 3}SiV+I, and As{sub 4}Si{yields}As{sub 4}V+I. The theoretical results are in good agreement with experimental observations. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.373046},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 9,
volume = 87,
place = {United States},
year = {2000},
month = {5}
}