引入H原子对游离碱萘酞菁传输特性的影响

Effect of the introduction of H atoms on the transport properties of free base naphthalocyanine

采用密度泛函理论与非平衡格林函数相结合的方法,研究了游离碱萘酞菁(H_(2)Nc)及其衍生物H_(4)Nc的分子几何结构和传输特性。研究发现,H原子的引入增强了H_(4)Nc中央空腔的空间位阻效应,导致其从平面结构转变为马鞍形结构。电流-电压(I-V)曲线的分析表明,H_(2)Nc和H_(4)Nc分子结对偏压的反应截然不同。具体来说,在0.0~0.8 V范围内,通过H_(2)Nc分子结的电流始终很低,而在0.3~0.5 V范围内,H_(4)Nc分子结显示出明显的负微分电阻(NDR)效应。

The molecular geometries and transport properties of free base naphthalocyanine(H_(2)Nc)and its derivative H_(4)Nc were examined using a combination of density functional theory and non-equilibrium Green's function.It was observed that the introduction of H atoms heightened the steric hindrance effect in the central cavity of H_(4)Nc,resulting in its transformation from a planar to a saddle-shaped structure.Analysis of the current-voltage(I-V)curves revealed distinctive responses to bias for the H_(2)Nc and H_(4)Nc molecular junctions.Specifically,the current through the H,Nc molecular junction remained consistently low in the range of 0.0 to 0.8 V,while the H_(4)Nc molecular junction shows a notable negative differential resistance(NDR)effect in the 0.3 to 0.5V range.