碳环电子输运特性的第一性原理研究

Research on the Primary Principle of Carbocylic Electronic Transfer Characteristics

通过采用基于密度泛函理论的非平衡格林函数方法以及TranSIESTA-C程序包研究C14环分子导体输运性质,计算结果发现,C14环分子导体输运性质表现为金属导体行为。依据分析体系的透射谱,发现体系是主要通过最低占据态(LUMO)导电,体系为n型导体。并研究了门电压对C14环电子输运性质的影响。加入不同正门电压平衡电导只是发生微小的变化,逐渐增加。而加入不同负门电压时平衡电导发生振荡。

The Paper adopts the TranSIESTA-C program package and the non-equilibrium green function technique based on density functional theory (DFT) and studies the carbocylic molecular transfer characteristics.By analyzing the system’s transmission spectrum,it is found that the system conducts electricity mainly through lowest unoccupied molecular orbital(LUMO)and the system is an n-type conductor.The paper also studies the influence of the gate voltage on the carbocylic electronic transfer characteristics.With different positive gate voltages added,the equilibrium conductance only makes small changes;while it oscillates when different negative gate voltages are added.