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Journal of Computational Electronics

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28-05-2020

Bandgap modulation of low-dimensional γ-graphyne-1 under uniform strain

Authors: Behrouz Rouzkhash, Alireza Salehi, Mohammad Taghi Ahmadi

Published in: Journal of Computational Electronics | Issue 3/2020

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Abstract

Graphyne sheets and nanotubes (GyNTs) are known as novel low-dimensional, i.e., two-dimensional (2D) and one-dimensional (1D), semiconducting carbon allotropes that can be used in nanoelectronics and therefore merit fundamental investigation. Among such materials, attention is currently focused on γ-graphyne-1, a member of the graphyne family that exhibits a maximum cohesive energy of −8.37 eV and chemical stabilityhas been focused. In this research density functional tight binding (DFTB) method in the investigation of electrical property under geometrical variation is reported and a detailed description of electrical as well as stability properties for γ-graphyne-1 in uniform strain is illustrated. It is concluded that the γ-graphyne-1 family of materials exhibit semiconducting properties with large bandgap values from 1.34 eV for the sheet structure to 1.93 eV for (3,0) armchair γ-graphyne-1 nanotubes. The γ-graphyne-1 family also displays elastic properties, enabling the modulation of the bandgap and engineering of the effective mass using homogeneous strain. These properties, along with the nonmetallic behavior of GyNTs, make them perfect materials for the design of novel electronic devices.

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Title: Bandgap modulation of low-dimensional γ-graphyne-1 under uniform strain
Authors: Behrouz Rouzkhash
Alireza Salehi
Mohammad Taghi Ahmadi
Publication date: 28-05-2020
Publisher: Springer US
Published in: Journal of Computational Electronics / Issue 3/2020
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-020-01521-6

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