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Nanomaterials 2017, 7(5), 115;

Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials

Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235, USA
Department of Physics, Penn State Behrend, Erie, PA 16563, USA
Department of Chemical Engineering, The Petroleum Institute, P.O. Box 2533, Abu Dhabi, UAE
Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, TN 37235, USA
Author to whom correspondence should be addressed.
Academic Editor: Ho Won Jang
Received: 9 March 2017 / Revised: 24 April 2017 / Accepted: 2 May 2017 / Published: 17 May 2017
(This article belongs to the Special Issue 2D Nanomaterials: Graphene and Beyond Graphene)
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Exfoliation of multilayered materials has led to an abundance of new two-dimensional (2D) materials and to their fabrication by other means. These materials have shown exceptional promise for many applications. In a similar fashion, we can envision starting with crystalline polymeric (multichain) materials and exfoliate single-chain, one-dimensional (1D) materials that may also prove useful. We use electronic structure methods to elucidate the properties of such 1D materials: individual chains of chalcogens, of silicon dichalcogenides and of sulfur nitrides. The results indicate reasonable exfoliation energies in the case of polymeric three-dimensional (3D) materials. Quantum confinement effects lead to large band gaps and large exciton binding energies. The effects of strain are quantified and heterojunction band offsets are determined. Possible applications would entail 1D materials on 3D or 2D substrates. View Full-Text
Keywords: nanowires; chalcogenides; ab initio calculations nanowires; chalcogenides; ab initio calculations

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Tuttle, B.; Alhassan, S.; Pantelides, S. Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials. Nanomaterials 2017, 7, 115.

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