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Title: Hybrid functional study of native point defects and impurities in ZnGeN 2

Abstract

Using hybrid density functional theory, we explore the properties of native point defects and hydrogen and oxygen impurities in ZnGeN 2, a wide-band-gap semiconductor that is promising for applications in electronic and optoelectronic devices. We find that cation antisites have the lowest formation energies amongst all of the native point defects for a wide range of chemical potential conditions. Yet, native point defects must not act as sources of doping. Unintentional n-type conductivity in ZnGeN 2 must be attributed to impurities: substitutional oxygen on a nitrogen site and interstitial hydrogen act as donors.

Authors:
 [1];  [1];  [1]; ORCiD logo [1]
  1. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); Army Research Office (ARO)
OSTI Identifier:
1543842
Alternate Identifier(s):
OSTI ID: 1420664
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 122; Journal Issue: 19; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Adamski, Nicholas L., Zhu, Zhen, Wickramaratne, Darshana, and Van de Walle, Chris G. Hybrid functional study of native point defects and impurities in ZnGeN2. United States: N. p., 2017. Web. doi:10.1063/1.4999790.
Adamski, Nicholas L., Zhu, Zhen, Wickramaratne, Darshana, & Van de Walle, Chris G. Hybrid functional study of native point defects and impurities in ZnGeN2. United States. doi:10.1063/1.4999790.
Adamski, Nicholas L., Zhu, Zhen, Wickramaratne, Darshana, and Van de Walle, Chris G. Wed . "Hybrid functional study of native point defects and impurities in ZnGeN2". United States. doi:10.1063/1.4999790. https://www.osti.gov/servlets/purl/1543842.
@article{osti_1543842,
title = {Hybrid functional study of native point defects and impurities in ZnGeN2},
author = {Adamski, Nicholas L. and Zhu, Zhen and Wickramaratne, Darshana and Van de Walle, Chris G.},
abstractNote = {Using hybrid density functional theory, we explore the properties of native point defects and hydrogen and oxygen impurities in ZnGeN2, a wide-band-gap semiconductor that is promising for applications in electronic and optoelectronic devices. We find that cation antisites have the lowest formation energies amongst all of the native point defects for a wide range of chemical potential conditions. Yet, native point defects must not act as sources of doping. Unintentional n-type conductivity in ZnGeN2 must be attributed to impurities: substitutional oxygen on a nitrogen site and interstitial hydrogen act as donors.},
doi = {10.1063/1.4999790},
journal = {Journal of Applied Physics},
number = 19,
volume = 122,
place = {United States},
year = {2017},
month = {11}
}

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Cited by: 3 works
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