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Title: Ab initio study of point defects near stacking faults in 3C-SiC

Abstract

Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stable configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.

Authors:
 [1];  [2];  [3];  [4]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States); Shanghai Univ., Shanghai (China)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
  4. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1261565
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 123; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; stacking fault; charged point defects; density functional theory; 3C-SiC

Citation Formats

Xi, Jianqi, Liu, Bin, Zhang, Yanwen, and Weber, William J. Ab initio study of point defects near stacking faults in 3C-SiC. United States: N. p., 2016. Web. doi:10.1016/j.commatsci.2016.06.023.
Xi, Jianqi, Liu, Bin, Zhang, Yanwen, & Weber, William J. Ab initio study of point defects near stacking faults in 3C-SiC. United States. doi:10.1016/j.commatsci.2016.06.023.
Xi, Jianqi, Liu, Bin, Zhang, Yanwen, and Weber, William J. Sat . "Ab initio study of point defects near stacking faults in 3C-SiC". United States. doi:10.1016/j.commatsci.2016.06.023. https://www.osti.gov/servlets/purl/1261565.
@article{osti_1261565,
title = {Ab initio study of point defects near stacking faults in 3C-SiC},
author = {Xi, Jianqi and Liu, Bin and Zhang, Yanwen and Weber, William J.},
abstractNote = {Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stable configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.},
doi = {10.1016/j.commatsci.2016.06.023},
journal = {Computational Materials Science},
number = ,
volume = 123,
place = {United States},
year = {Sat Jul 02 00:00:00 EDT 2016},
month = {Sat Jul 02 00:00:00 EDT 2016}
}

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Cited by: 4 works
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