Abstract Graphene device electronic properties with double vacancy (DV) defects for two cases, along the direction and perpendicular to the current pathways graphene device, were investigated by using the first principles calculations in combination with density functional theory. The bond lengths, density of states, transmission probability, and current-voltage curves are computed. For relaxed pristine graphene the bond length is around 1.43 Å. However, the bond lengths near the defects for relaxed graphene for DV case are modified to 1.40-1.49 Å. It is also observed that I − V graph is nonlinear based on the current-voltage curve of graphene device which contain DV defects. Furthermore, it has been shown that having the DV defects lead to reduce the current relative to the case of perfect graphene device. Moreover, we noted that when the voltage is increased from zero to one volt new peaks are created near Fermi level in the transmission spectrum graphs. In addition, we noted that the current for the vertical DV defect is smaller than the pristine and horizontal DV device because the number of blocked electrons current pathways in vertical DV defect is larger than the two other cases, namely the pristine and horizontal DV defect cases The obtained results can be useful for the construction of new nanoelectronic devices and may have practical applications.

中文翻译：

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具有水平和垂直双空位缺陷的石墨烯器件电子特性研究

摘要 利用第一性原理计算结合密度泛函理论，研究了沿石墨烯器件的电流路径方向和垂直两种情况下具有双空位缺陷的石墨烯器件的电子特性。计算键长、态密度、传输概率和电流-电压曲线。对于松弛的原始石墨烯，键长约为 1.43 Å。然而，DV 情况下松弛石墨烯缺陷附近的键长被修改为 1.40-1.49 Å。还观察到基于包含 DV 缺陷的石墨烯器件的电流-电压曲线，I - V 图是非线性的。此外，已经表明，相对于完美的石墨烯器件，具有 DV 缺陷会导致电流降低。而且，我们注意到，当电压从 0 增加到 1 伏时，在透射光谱图中的费米能级附近会产生新的峰值。此外，我们注意到垂直 DV 缺陷的电流小于原始和水平 DV 器件的电流，因为垂直 DV 缺陷中被阻挡的电子电流路径数量大于其他两种情况，即原始和水平 DV 缺陷情况获得的结果可用于构建新的纳米电子器件，并可能具有实际应用。