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

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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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Acknowledgements

Makmal Nano at University Teknologi Malaysia is appreciated for ATK software access.

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Authors and Affiliations

  1. Department of Electronics, Faculty of Electrical Engineering, K. N. Toosi University of Technology, PO Box 16315-1355, Tehran, Iran

    Behrouz Rouzkhash & Alireza Salehi

  2. Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, 758307, Vietnam

    Mohammad Taghi Ahmadi

  3. Faculty of Electrical and Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City, 758307, Vietnam

    Mohammad Taghi Ahmadi

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  1. Behrouz Rouzkhash
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Correspondence to Behrouz Rouzkhash.

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Rouzkhash, B., Salehi, A. & Ahmadi, M.T. Bandgap modulation of low-dimensional γ-graphyne-1 under uniform strain. J Comput Electron 19, 947–956 (2020). https://doi.org/10.1007/s10825-020-01521-6

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