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The Structure and Passivation Effects of Double-Positioning Twin Boundaries in CdTe

Published online by Cambridge University Press:  01 February 2011

Yanfa Yan ,
M.M. Al-Jassim  and
K.M. Jones
Yanfa Yan
Affiliation:
National Renewable Energy Laboratory, Golden, CO 80401, USA
M.M. Al-Jassim
Affiliation:
National Renewable Energy Laboratory, Golden, CO 80401, USA
K.M. Jones
Affiliation:
National Renewable Energy Laboratory, Golden, CO 80401, USA
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Abstract

Using the combination of high-resolution transmission electron microscopy, first-principles density-functional total-energy calculations, and image simulations, we studied the atomic structure and passivation effects of double-positioning (DP) twin boundaries in CdTe. The DP twin boundaries are found to contain more Te dangling bonds than Cd dangling bonds, resulting in energy states in the bandgap that are detrimental to the electronic properties of CdTe. We found that I, Br, Cl, S, and O atoms present passivation effects on the DP twin boundaries to differing degrees, whereas H does not passivate the boundaries. Of all these impurities, I and Cl atoms present the best passivation effects on the DP twin boundaries. The superior passivation effects are realized by either terminating the Cd atoms with dangling bonds, or substituting the Te atoms with dangling bonds in the DP twin boundaries in CdTe by Cl and I atoms.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 865: Symposium F – Thin-Film Compound Semiconductor Photovoltaics , 2005 , F4.4
Copyright
Copyright © Materials Research Society 2005

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