电极构型及其耦合模式对有机分子电输运性质的影响

Electrode Configurations and Coupling Modes in Organic Molecular Electronic Transport

摘要: 选取两种不同的电极构型及其耦合模式,利用从头算理论和弹性散射格林函数的方法,对有机分子对苯二甲氰的电输运性质进行理论研究和对比分析.计算结果表明,不同构型及其耦合在分子的耦合属性、电子输运谱、开启电压位置、电导平台的分布以及电流的响应等方面存在明显不同,改变电极间距也会对各种构型分子体系的耦合系数、电导平台高度和电流的大小产生影响.

Abstract: With ab initio theory and elastic scattering Green's function method,electronic transport of organic molecule 1,4-phenylene diisocyanide is investigated with two electrode configurations and coupling modes.Coupling properties,electronic transport spectrums,positions of turning-on voltage,distributions of conductance platform,and responses of current with different configurations and couplings are studied.Coupling coefficients,height of conductance platform and current can be affected by changing the distance between two electrodes.