Abstract γ-graphyne-1 as a two-Dimensional (2D) carbon allotrope possesses s p and s p 2 hybridized carbon atoms and has intrinsic semiconducting properties. Nonmetallic and tunable bandgap properties of γ-graphyne-1 nanomaterial creates perfect opportunities for designing novel electronic devices so is entitled to an accurate investigation. In this research the geometrical and electronic properties of γ-graphyne-1 is investigated via Tight Binding (TB) approach. Furthermore, the detailed TB description of band gap and band structure of γ-graphyne-1 fitted to Density Functional Tight Binding (DFTB) results is provided. It is found that 1.34 e V band gap of γ-graphyne-1 in TB calculations supports DFTB results by using hopping energy and bond length of graphene as references which is being reported by theoretical results. Theoretically hopping energy and bond length for a pair of carbon atoms in the graphene structure around − 2 . 86 e V and 1.421 A have been reported respectively. Additionally, two linear and quadratic formulas are proposed to predict the hopping energy of bonds of γ-graphyne-1 which can be used in the future TB based research on graphyne family nanomaterials and 2D carbon allotropes.

中文翻译：

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γ-Graphyne-1 能带结构建模与仿真

摘要 γ-graphyne-1 作为二维 (2D) 碳同素异形体具有 sp 和 sp 2 杂化碳原子并具有本征半导体性质。γ-graphyne-1 纳米材料的非金属和可调带隙特性为设计新型电子设备创造了完美的机会，因此有资格进行准确的研究。在这项研究中，通过紧密结合 (TB) 方法研究了 γ-graphyne-1 的几何和电子特性。此外，还提供了拟合密度功能紧密结合 (DFTB) 结果的 γ-graphyne-1 的带隙和带结构的详细 TB 描述。发现 TB 计算中 γ-graphyne-1 的 1.34 e V 带隙支持 DFTB 结果，通过使用石墨烯的跳跃能和键长作为参考，这是由理论结果报告的。理论上，石墨烯结构中一对碳原子的跳跃能量和键长约为 - 2 。已分别报告了 86 e V 和 1.421 A。此外，提出了两个线性和二次公式来预测 γ-graphne-1 键的跳跃能，可用于未来基于 TB 的石墨炔族纳米材料和二维碳同素异形体的研究。