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Title: Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study

Abstract

The self-interstitial atom (SIA) is one of two fundamental point defects in bulk Si. Isolated Si SIAs are extremely difficult to observe experimentally. Even at very low temperatures, they anneal before typical experiments can be performed. Given the challenges associated with experimental characterization, accurate theoretical calculations provide valuable information necessary to elucidate the properties of these defects. Previous studies have applied Kohn–Sham density functional theory (DFT) to the Si SIA, using either the local density approximation or the generalized gradient approximation to the exchange-correlation (XC) energy. The consensus of these studies indicates that a Si SIA may exist in five charge states ranging from -2 to +2 with the defect structure being dependent on the charge state. This study aims to re-examine the existence of these charge states in light of recently derived “approximate bounds” on the defect levels obtained from finite-size supercell calculations and new DFT calculations using both semi-local and hybrid XC approximations. We conclude that only the neutral and +2 charge states are directly supported by DFT as localized charge states of the Si SIA. Within the current accuracy of DFT, our results indicate that the +1 charge state likely consists of an electron in a conduction-band-likemore » state that is coulombically bound to a +2 SIA. Furthermore, the -1 and -2 charge states likely consist of a neutral SIA with one and two additional electrons in the conduction band, respectively.« less

Authors:
 [1];  [1]; ORCiD logo [1]
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  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1670753
Alternate Identifier(s):
OSTI ID: 1657268
Report Number(s):
SAND2020-8149J
Journal ID: ISSN 2158-3226; 689789; TRN: US2204197
Grant/Contract Number:  
AC04-94AL85000; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 10; Journal Issue: 9; Journal ID: ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Stewart, James A., Modine, Normand A., and Dingreville, Remi. Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study. United States: N. p., 2020. Web. doi:10.1063/5.0016134.
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Stewart, James A., Modine, Normand A., & Dingreville, Remi. Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study. United States. https://doi.org/10.1063/5.0016134
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Stewart, James A., Modine, Normand A., and Dingreville, Remi. Tue . "Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study". United States. https://doi.org/10.1063/5.0016134. https://www.osti.gov/servlets/purl/1670753.
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@article{osti_1670753,
title = {Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study},
author = {Stewart, James A. and Modine, Normand A. and Dingreville, Remi},
abstractNote = {The self-interstitial atom (SIA) is one of two fundamental point defects in bulk Si. Isolated Si SIAs are extremely difficult to observe experimentally. Even at very low temperatures, they anneal before typical experiments can be performed. Given the challenges associated with experimental characterization, accurate theoretical calculations provide valuable information necessary to elucidate the properties of these defects. Previous studies have applied Kohn–Sham density functional theory (DFT) to the Si SIA, using either the local density approximation or the generalized gradient approximation to the exchange-correlation (XC) energy. The consensus of these studies indicates that a Si SIA may exist in five charge states ranging from -2 to +2 with the defect structure being dependent on the charge state. This study aims to re-examine the existence of these charge states in light of recently derived “approximate bounds” on the defect levels obtained from finite-size supercell calculations and new DFT calculations using both semi-local and hybrid XC approximations. We conclude that only the neutral and +2 charge states are directly supported by DFT as localized charge states of the Si SIA. Within the current accuracy of DFT, our results indicate that the +1 charge state likely consists of an electron in a conduction-band-like state that is coulombically bound to a +2 SIA. Furthermore, the -1 and -2 charge states likely consist of a neutral SIA with one and two additional electrons in the conduction band, respectively.},
doi = {10.1063/5.0016134},
journal = {AIP Advances},
number = 9,
volume = 10,
place = {United States},
year = {Tue Sep 01 00:00:00 EDT 2020},
month = {Tue Sep 01 00:00:00 EDT 2020}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1063/5.0016134
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Figures / Tables:

FIG. 1 FIG. 1: Calculated defect levels and approximate bounds for the Si SIAs as a function of the inverse supercell size using the PBE XC functional. Dashed lines indicate quadratic fits through the approximate bounds. The dash-dot line indicates a Makov-Payne fit through the 0 $\leftrightarrow$ +2 defect level. Solid linesmore » indicate the Kohn-Sham band gap.« less
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