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Title: Atomic Structure of In2O3-ZnO Systems

Abstract

The authors present first-principles density-functional theory studies on the atomic structure of the In{sub 2}O{sub 3}-ZnO system. They find that the In{sub 2}O{sub 3}-ZnO system has a polytypoid structure, which consists of wurtzite (Zn/In)O slabs separated by single In-O octahedral layers that are inversion boundaries. Another type of boundary with polarity inversion formed by fivefold coordinated In and Zn atoms exists inside the (Zn/In)O slabs. The authors find that these polarity-inversion boundaries inside the (Zn/In)O slabs prefer a low-energy modulated structure.

Authors:
; ; ;
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
915679
DOE Contract Number:
AC36-99-GO10337
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 90; Journal Issue: 26, 2007
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; ATOMS; INDIUM OXIDES; ZINC OXIDES; Solar Energy - Photovoltaics

Citation Formats

Yan, Y., Da Silva, J. L. F., Wei, S.-H., and Al-Jassim, M. Atomic Structure of In2O3-ZnO Systems. United States: N. p., 2007. Web.
Yan, Y., Da Silva, J. L. F., Wei, S.-H., & Al-Jassim, M. Atomic Structure of In2O3-ZnO Systems. United States.
Yan, Y., Da Silva, J. L. F., Wei, S.-H., and Al-Jassim, M. Mon . "Atomic Structure of In2O3-ZnO Systems". United States. doi:.
@article{osti_915679,
title = {Atomic Structure of In2O3-ZnO Systems},
author = {Yan, Y. and Da Silva, J. L. F. and Wei, S.-H. and Al-Jassim, M.},
abstractNote = {The authors present first-principles density-functional theory studies on the atomic structure of the In{sub 2}O{sub 3}-ZnO system. They find that the In{sub 2}O{sub 3}-ZnO system has a polytypoid structure, which consists of wurtzite (Zn/In)O slabs separated by single In-O octahedral layers that are inversion boundaries. Another type of boundary with polarity inversion formed by fivefold coordinated In and Zn atoms exists inside the (Zn/In)O slabs. The authors find that these polarity-inversion boundaries inside the (Zn/In)O slabs prefer a low-energy modulated structure.},
doi = {},
journal = {Applied Physics Letters},
number = 26, 2007,
volume = 90,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}