Inorganics 2014, 2(2), 155-167; doi:10.3390/inorganics2020155

Electromechanical Properties of Small Transition-Metal Dichalcogenide Nanotubes

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Received: 14 March 2014; in revised form: 11 April 2014 / Accepted: 11 April 2014 / Published: 23 April 2014
(This article belongs to the Special Issue Inorganic Fullerene-like Nanoparticles and Inorganic Nanotubes)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: Transition-metal dichalcogenide nanotubes (TMC-NTs) are investigated for their electromechanical properties under applied tensile strain using density functional-based methods. For small elongations, linear strain-stress relations according to Hooke’s law have been obtained, while for larger strains, plastic behavior is observed. Similar to their 2D counterparts, TMC-NTs show nearly a linear change of band gaps with applied strain. This change is, however, nearly diameter-independent in case of armchair forms. The semiconductor-metal transition occurs for much larger deformations compared to the layered tube equivalents. This transition is faster for heavier chalcogen elements, due to their smaller intrinsic band gaps. Unlike in the 2D forms, the top of valence and the bottom of conduction bands stay unchanged with strain, and the zigzag NTs are direct band gap materials until the semiconductor-metal transition. Meanwhile, the applied strain causes modification in band curvature, affecting the effective masses of electrons and holes. The quantum conductance of TMC-NTs starts to occur close to the Fermi level when tensile strain is applied.
Keywords: transition-metal dichalcogenide nanotubes; electromechanical properties; quantum conductance; density functional-based methods
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MDPI and ACS Style

Zibouche, N.; Ghorbani-Asl, M.; Heine, T.; Kuc, A. Electromechanical Properties of Small Transition-Metal Dichalcogenide Nanotubes. Inorganics 2014, 2, 155-167.

AMA Style

Zibouche N, Ghorbani-Asl M, Heine T, Kuc A. Electromechanical Properties of Small Transition-Metal Dichalcogenide Nanotubes. Inorganics. 2014; 2(2):155-167.

Chicago/Turabian Style

Zibouche, Nourdine; Ghorbani-Asl, Mahdi; Heine, Thomas; Kuc, Agnieszka. 2014. "Electromechanical Properties of Small Transition-Metal Dichalcogenide Nanotubes." Inorganics 2, no. 2: 155-167.

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