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Electronic transport of silicon nanowires with surface defects
Article first published online: 30 JUL 2009
DOI: 10.1002/qua.22342
Copyright © 2009 Wiley Periodicals, Inc.
Issue
1097-461X/asset/cover.gif?v=1&s=7d5c5cfa0338c787958c2cc55b94246c4766bd2f "International Journal of Quantum Chemistry")
International Journal of Quantum Chemistry
Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology
Volume 109, Issue 15, pages 3705–3710, December 2009
Additional Information
How to Cite
Li, J., Jayasekera, T., Meunier, V. and Mintmire, J. W. (2009), Electronic transport of silicon nanowires with surface defects. Int. J. Quantum Chem., 109: 3705–3710. doi: 10.1002/qua.22342
Publication History
- Issue published online: 25 SEP 2009
- Article first published online: 30 JUL 2009
- Manuscript Accepted: 1 MAY 2009
- Manuscript Received: 30 APR 2009
Funded by
- US Department of Energy. Grant Number: DE-FG02-07ER46362
- Division of Scientific User Facilities (Center for Nanophase Materials Sciences)
- Abstract
- Article
- References
- Cited By
Keywords:
- nanowire;
- electron transport;
- band structure;
- silicon;
- defect
Abstract
We report first-principle results for the electronic transport properties of silicon nanowires along the 〈110〉 direction with hydroxyl surface defects. The Hamiltonian and overlap matrices of the system are obtained using an all-electron, Gaussian-basis, local-density functional approach adapted for helical symmetry and the transport calculation makes use of the Landauer approach. We show that the hydroxyl defects can greatly reduce the conductance of hydrogen-passivated Si nanowires and can be used to tune the conductance of the silicon nanowires. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009