High-fidelity simulations of CdTe vapor deposition from a new bond-order potential-based molecular dynamics method

CdTe has been a special semiconductor for constructing the lowest-cost solar cells and the CdTe-based Cd1-xZnxTe alloy has been the leading semiconductor for radiation detection applications. The performance currently achieved for the materials, however, is still far below the theoretical expectatio...

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Bibliographic Details
Published in:arXiv.org 2012-06
Main Authors: Zhou, X W, Ward, D, Wong, B M, Doty, F P, Zimmerman, J A, Nielson, G N, Cruz-Campa, J L, Gupta, V P, Granata, J E, Chavez, J J, Zubia, D
Format: Article
Language:English
Subjects:
Cadmium tellurides
Chemical bonds
Construction costs
Crystal defects
Crystal growth
Molecular dynamics
Photovoltaic cells
Solar cells
Vapor deposition
Vapors
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Summary:CdTe has been a special semiconductor for constructing the lowest-cost solar cells and the CdTe-based Cd1-xZnxTe alloy has been the leading semiconductor for radiation detection applications. The performance currently achieved for the materials, however, is still far below the theoretical expectations. This is because the property-limiting nanoscale defects that are easily formed during the growth of CdTe crystals are difficult to explore in experiments. Here we demonstrate the capability of a bond order potential-based molecular dynamics method for predicting the crystalline growth of CdTe films during vapor deposition simulations. Such a method may begin to enable defects generated during vapor deposition of CdTe crystals to be accurately explored.
ISSN:2331-8422
DOI:10.48550/arxiv.1206.4231