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

Authors:
 [1];  [2];  [2]; ORCiD logo [2]
  1. Department of Electrical and Computer Engineering, University of California, Santa Barbara, California 93106-9560, USA
  2. Materials Department, University of California, Santa Barbara, California 93106-5050, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1420664
Grant/Contract Number:
AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 122; Journal Issue: 19; Related Information: CHORUS Timestamp: 2018-02-14 16:38:13; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

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 ZnGeN 2. 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 ZnGeN 2. United States. doi:10.1063/1.4999790.
Adamski, Nicholas L., Zhu, Zhen, Wickramaratne, Darshana, and Van de Walle, Chris G. 2017. "Hybrid functional study of native point defects and impurities in ZnGeN 2". United States. doi:10.1063/1.4999790.
@article{osti_1420664,
title = {Hybrid functional study of native point defects and impurities in ZnGeN 2},
author = {Adamski, Nicholas L. and Zhu, Zhen and Wickramaratne, Darshana and Van de Walle, Chris G.},
abstractNote = {},
doi = {10.1063/1.4999790},
journal = {Journal of Applied Physics},
number = 19,
volume = 122,
place = {United States},
year = 2017,
month =
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on November 15, 2018
Publisher's Accepted Manuscript

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  • Cited by 4
  • The characterization of native point defects in ZnO is still a question of debate. For example, experimental evidence for ZnO with an excess of Zn is inconclusive as to whether the dominant defects are metal interstitials or oxygen vacancies. This information is essential to understand the behavior of the material and to tailor its numerous technological applications. We use the first-principles pseudopotential method to determine the electronic structure, atomic geometry, and formation energy of native point defects in ZnO. Interstitials, vacancies, and antisites in their relevant charge states are considered and the effects of dopants are also discussed. The resultsmore » show that both the Zn and O vacancies are the relevant defects in ZnO. We also propose a possible transition mechanism and defect center responsible for the experimentally observed green luminescence. (c) 2000 The American Physical Society.« less
  • No abstract prepared.
  • Recently we have reported on the growth of an exciting new class of hybrid nanostructured carbon materials, coupling nanosized diamond with single-walled carbon nanotubes. The inner structures were shown to be single-walled C nanotubes or bundles of single-walled nanotubes up to 15 {micro}m long, and the outer deposit consisted of faceted diamond crystallites with diameters in the range of 20-100 nm. To aid in understanding the mechanisms responsible for the formation of such materials, the present study uses density functional theory to examine the role of atomic hydrogen in creating localized sp{sup 3} hybridized defects on the outer wall ofmore » carbon nanotubes. The results illustrate that certain absorption configurations may produce defects containing dangling carbon bonds, and thus promote the formation of suitable sites for nanodiamond nucleation.« less