首页|引入H原子对游离碱萘酞菁传输特性的影响

引入H原子对游离碱萘酞菁传输特性的影响

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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(H2Nc)及其衍生物H4Nc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 H4Nc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，H2Nc和H4Nc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H2Nc分子结的电流始终很低，而在0。3～0。5 V范围内，H4Nc分子结显示出明显的负微分电阻(NDR)效应。
Effect of the introduction of H atoms on the transport properties of free base naphthalocyanine
The molecular geometries and transport properties of free base naphthalocyanine(H2Nc)and its derivative H4Nc 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 H4Nc,resulting in its transformation from a planar to a saddle-shaped structure.A-nalysis of the current-voltage(I-V)curves revealed distinctive responses to bias for the H2Nc and H4Nc molecular junctions.Specifically,the current through the H2Nc molecular junction remained consistently low in the range of 0.0 to 0.8 V,while the H4Nc molecular junction shows a notable negative differential resistance(NDR)effect in the 0.3 to 0.5 V range.

electronic transportnaphthalocyaninenegative differential resistance effectfirst-principles calculation

李冬雪、陈怡名、赵婉竹、边江鱼、常鹰飞

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长春师范大学化学学院,吉林长春 130032

东北师范大学化学学院,吉林长春 130024

电子输运 萘酞菁 负微分电阻效应 第一性原理

Science and Technology Project of Jilin Provincial Education DepartmentNatural Science Foundation of Changchun Normal University

JJKH20220828KJ2020-005

2024

10.13563/j.cnki.jmolsci.2024.20.026

分子科学学报
中国化学会

分子科学学报

CSTPCD
影响因子：0.434
ISSN：1000-9035
年,卷(期)：2024.40(1)
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