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Structure Investigations of Several In-rich (Cu2Se)x(In2Se3)1−x Compositions: From Local Structure to Long Range Order

Published online by Cambridge University Press:  21 March 2011

C.-H. Chang
Affiliation:
Oregon State University, Corvallis, OR, USA
Su-Huai Wei
Affiliation:
National Renewable Energy Laboratory, Golden CO, USA
S. P. Ahrenkiel
Affiliation:
National Renewable Energy Laboratory, Golden CO, USA
J. W. Johnson
Affiliation:
University of Florida, Gainesville, FL, USA
B.J. Stanbery
Affiliation:
University of Florida, Gainesville, FL, USA
T.J. Anderson
Affiliation:
University of Florida, Gainesville, FL, USA
S.B Zhang
Affiliation:
National Renewable Energy Laboratory, Golden CO, USA
M.M. Al-Jassim
Affiliation:
National Renewable Energy Laboratory, Golden CO, USA
G. Bunker
Affiliation:
Illinois Institute of Technology, Chicago, IL, USA
E.A. Payzant
Affiliation:
High Temperature Materials Laboratory, Oak Ridge National Laboratory, TN, USA
R. Duran
Affiliation:
University of Florida, Gainesville, FL, USA
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Abstract

The observed junction between α-CuInSe2 and the In-rich compositions in the β-phase domain (e.g. CuIn3Se5) appears to play an important role in the photovoltaic process [1]. There remain, however, inconsistencies and uncertainties about the boundary and structure of this phase. In general the structure of this phase belongs to defect tetrahedral family of structures [2], which can be described as normal tetrahedral structures with a certain fixed number of unoccupied structure sites. In this work, the local structures of various (Cu2Se)x(In2Se3)1−x semiconductor alloys in the β-phase domain were studied by Extended X-ray Absorption Fine Structure (EXAFS) and the results were compared to those for the α-CuInSe2 phase. The long- range order of these compositions was studied by X-Ray powder Diffraction (XRD) and electron diffraction. It was found the local structures of these compounds are well defined. These compounds, however, could not be well described by any long-range order structure model, especially the selenium position. First-principles band structure calculations were performed to assist in assigning crystal structures to CuInSe2, CuIn3Se5 and CuIn5Se8. The calculations indicated that the local environments of these compounds are well defined. Their long-range order might depend sensitively on growth history and the configurational entropies as suggested by the similar formation energies of several possible crystal structures for CuIn3Se5 and CuIn5Se8.

Type
Research Article
Copyright
Copyright © Materials Research Society 2001

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Structure Investigations of Several In-rich (Cu2Se)x(In2Se3)1−x Compositions: From Local Structure to Long Range Order
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Structure Investigations of Several In-rich (Cu2Se)x(In2Se3)1−x Compositions: From Local Structure to Long Range Order
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