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


Behrouz Rouzkhash, Alireza Salehi, Mohammad Taghi Ahmadi

Source title: 
Journal of Computational Electronics, 19: 947-956, 2020 (ISI)
Academic year of acceptance: 

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.