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Title: First-principles study of native point defects in ZnO

Abstract

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 results 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.

Authors:
 [1];  [1];  [1];  [2]
  1. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusettes 02139 (United States)
  2. Xerox Palo Alto Research Center, Palo Alto, California 94304 (United States)
Publication Date:
OSTI Identifier:
20216776
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 61; Journal Issue: 22; Other Information: PBD: 1 Jun 2000; Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ZINC OXIDES; POINT DEFECTS; VACANCIES; ELECTRONIC STRUCTURE; INTERSTITIALS; CRYSTAL-PHASE TRANSFORMATIONS; PHOTOLUMINESCENCE; EXPERIMENTAL DATA; THEORETICAL DATA

Citation Formats

Kohan, A. F., Ceder, G., Morgan, D., and Van de Walle, Chris G. First-principles study of native point defects in ZnO. United States: N. p., 2000. Web. doi:10.1103/PhysRevB.61.15019.
Kohan, A. F., Ceder, G., Morgan, D., & Van de Walle, Chris G. First-principles study of native point defects in ZnO. United States. doi:10.1103/PhysRevB.61.15019.
Kohan, A. F., Ceder, G., Morgan, D., and Van de Walle, Chris G. Thu . "First-principles study of native point defects in ZnO". United States. doi:10.1103/PhysRevB.61.15019.
@article{osti_20216776,
title = {First-principles study of native point defects in ZnO},
author = {Kohan, A. F. and Ceder, G. and Morgan, D. and Van de Walle, Chris G.},
abstractNote = {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 results 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.},
doi = {10.1103/PhysRevB.61.15019},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 22,
volume = 61,
place = {United States},
year = {2000},
month = {6}
}