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Title: Computationally predicted energies and properties of defects in GaN

Recent developments in theoretical techniques have significantly improved the predictive power of density-functional-based calculations. In this article, we discuss how such advancements have enabled improved understanding of native point defects in GaN. We review the methodologies for the calculation of point defects, and discuss how techniques for overcoming the band-gap problem of density functional theory affect native defect calculations. In particular, we examine to what extent calculations performed with semilocal functionals (such as the generalized gradient approximation), combined with correction schemes, can produce accurate results. The properties of vacancy, interstitial, and antisite defects in GaN are described, as well as their interaction with common impurities. We also connect the first-principles results to experimental observations, and discuss how native defects and their complexes impact the performance of nitride devices. Overall, we find that lower-cost functionals, such as the generalized gradient approximation, combined with band-edge correction schemes can produce results that are qualitatively correct. However, important physics may be missed in some important cases, particularly for optical transitions and when carrier localization occurs.
Authors:
ORCiD logo [1] ;  [2]
  1. Naval Research Lab. (NRL), Washington, DC (United States). Center for Computational Materials Science
  2. Univ. of Santa Barbara, CA (United States). Materials Dept.
Publication Date:
Grant/Contract Number:
SC0010689; AC02-05CH11231; DMR-1121053; CNS-0960316; ACI-1053575
Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Research Org:
Univ. of Santa Barbara, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Semiconductor Research Corp. (SRC) and Microelectronics Advanced Research Corp. (MARCO), Durham, NC (United States). Center for Low Energy Systems Technology (LEAST); Defense Advanced Research Projects Agency (DARPA); National Science Foundation (NSF)
Contributing Orgs:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING
OSTI Identifier:
1463879

Lyons, John L., and Van de Walle, Chris G.. Computationally predicted energies and properties of defects in GaN. United States: N. p., Web. doi:10.1038/s41524-017-0014-2.
Lyons, John L., & Van de Walle, Chris G.. Computationally predicted energies and properties of defects in GaN. United States. doi:10.1038/s41524-017-0014-2.
Lyons, John L., and Van de Walle, Chris G.. 2017. "Computationally predicted energies and properties of defects in GaN". United States. doi:10.1038/s41524-017-0014-2. https://www.osti.gov/servlets/purl/1463879.
@article{osti_1463879,
title = {Computationally predicted energies and properties of defects in GaN},
author = {Lyons, John L. and Van de Walle, Chris G.},
abstractNote = {Recent developments in theoretical techniques have significantly improved the predictive power of density-functional-based calculations. In this article, we discuss how such advancements have enabled improved understanding of native point defects in GaN. We review the methodologies for the calculation of point defects, and discuss how techniques for overcoming the band-gap problem of density functional theory affect native defect calculations. In particular, we examine to what extent calculations performed with semilocal functionals (such as the generalized gradient approximation), combined with correction schemes, can produce accurate results. The properties of vacancy, interstitial, and antisite defects in GaN are described, as well as their interaction with common impurities. We also connect the first-principles results to experimental observations, and discuss how native defects and their complexes impact the performance of nitride devices. Overall, we find that lower-cost functionals, such as the generalized gradient approximation, combined with band-edge correction schemes can produce results that are qualitatively correct. However, important physics may be missed in some important cases, particularly for optical transitions and when carrier localization occurs.},
doi = {10.1038/s41524-017-0014-2},
journal = {npj Computational Materials},
number = 1,
volume = 3,
place = {United States},
year = {2017},
month = {3}
}

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