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

被引:14
|
作者
Tuttle, Blair [1 ,2 ]
Alhassan, Saeed [3 ]
Pantelides, Sokrates [1 ,4 ]
机构
[1] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA
[2] Penn State Behrend, Dept Phys, Erie, PA 16563 USA
[3] Petr Inst, Dept Chem Engn, POB 2533, Abu Dhabi, U Arab Emirates
[4] Vanderbilt Univ, Dept Elect Engn & Comp Sci, 221 Kirkland Hall, Nashville, TN 37235 USA
来源
NANOMATERIALS | 2017年 / 7卷 / 05期
关键词
nanowires; chalcogenides; ab initio calculations; TOTAL-ENERGY CALCULATIONS; GRAPHENE; SEMICONDUCTOR; FABRICATION; MONOLAYER; NANOWIRES; CONTACTS;
D O I
10.3390/nano7050115
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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.
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页数:11
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