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First principles computational study of wurtzite CdTe nanowires

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Abstract

An ab initio computational study was performed for wurtzite [0001] CdTe nanowires enclosed by \((10\bar{1}0)\) surface facets over a range of diameters and cross-sectional topologies. Calculations show that hexagonal nanowires are highly stable, possessing a large electronic band gap and a band structure without dispersionless states in the gap. Passivation of the dangling bonds for the largest hexagonal nanowire was found to have a minimal effect on the electronic structure, resulting in only a 0.05 eV increase in the band gap over the unpassivated nanowire.

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Acknowledgments

The authors would like to acknowledge financial support of this work through a grant from the National Science Foundation (NSF) and computational support through an NSF Teragrid Resource Allocation.

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Authors and Affiliations

  1. Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, 97 N. Eagleville Road, Storrs, CT, 06269, USA

    T. Sadowski & R. Ramprasad

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  1. T. Sadowski
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  2. R. Ramprasad
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Correspondence to R. Ramprasad.

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Sadowski, T., Ramprasad, R. First principles computational study of wurtzite CdTe nanowires. J Mater Sci 45, 5463–5467 (2010). https://doi.org/10.1007/s10853-010-4599-9

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  • DOI: https://doi.org/10.1007/s10853-010-4599-9

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