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Title: Hybrid functional study of native point defects and impurities in ZnGeN2

Journal Article · · Journal of Applied Physics
DOI: https://doi.org/10.1063/1.4999790 · OSTI ID:1543842
 [1];  [1];  [1]; ORCiD logo [1]
  1. Univ. of California, Santa Barbara, CA (United States)
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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.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC); Army Research Office (ARO)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1543842
Alternate ID(s):
OSTI ID: 1420664
Journal Information:
Journal of Applied Physics, Vol. 122, Issue 19; ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 20 works
Citation information provided by
Web of Science

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Cited By (5)

Suppressing the carrier concentration of zinc tin nitride thin films by excess zinc content and low temperature growth journal December 2019
Strategies for p -type doping of ZnGeN 2 journal January 2019
Optimizing n -type doping of ZnGeN 2 and ZnSiN 2 journal October 2019
Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N 2 Semiconductors journal February 2019
First-principles calculations of phonon derived Raman and infrared spectra in Be-IV-N 2 compounds journal July 2019

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