吩嗪-铝复合物体系输运性质的第一性原理研究（英文）

First-principles research of the transport properties of phenazine-aluminium complex

采用密度泛函理论与非平衡格林函数相结合的第一性原理,对由吩嗪分子和单个铝原子构成的复合体系的电荷输运性质进行研究.计算模型是由吩嗪-铝复合物与两个无穷长的Al(100)纳米线电极构成.研究结果表明:在没有施加偏压的平衡状态下该体系在费米能级附近具有良好的电荷透射性能,而在施加偏压的非平衡状态下该体系有负微分电阻效应.结合透射谱及投影态密度,对其输运性质进行了理论解释.从该研究结果可知这类吩嗪-铝复合物在将来的分子尺度器件中具有潜在的应用价值.

Via first-principles calculation technique based on the combination of density functional theory with non-equilibrium Green＇s function formalism, the transport properties of the phenazine-aluminium complex were probed in the current paper. In our theoretical investigations, the calculation model was composed of the Al-based complex being coupled with two atomic scale A1（100） nanowire electrodes. Our calculations indicated that such an Al-based complex displayed good transmission around the Fermi level in equilibrium. Moreover, it exhibited negative differential resistance effect when voltages were applied. All these results were analyzed via the transmission spectra and projected density of states. Our theoretical calculations suggested that such an Al-based complex would be one potential candidate for the future molecular-scale devices.