Negative differential resistance effects induced by protonation in naphthalocyanine molecular junctions  

萘酞菁分子结中的质子化诱导负微分电阻效应

作　　者：CHEN Yiming ZHAO Wanzhu ZHANG Baiyang WU Kangle BIAN Jiangyu CHANG Yingfei 陈怡名;赵婉竹;张柏杨;毋康乐;边江鱼;常鹰飞(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)

机构地区：[1]Department of Chemistry,Changchun Normal University,Changchun 130032,China [2]Faculty of Chemistry,Northeast Normal University,Changchun 130024,China

出　　处：《分子科学学报》2024年第4期358-362,共5页Journal of Molecular Science

基　　金：supported by the Postgraduate Inovation Programme of Changchun Wormal University(YJSCX202424);the Science and Technology Project of Jilin Provincial Education Department(JJKH20220828KJ);the Natural Science Foundation of Changchun Normal University(2020-005).

摘　　要：The electronic and transport characteristics of protonated derivatives of naphthalocyanine(Nc)were investigated using density functional theory and non-equilibrium Green's functions.The results indicate that the protonation of external meso-N atoms of Nc preserves its planar structure and is energetically more favorable than the protonation of internal isoindole-N atoms.The protonation shifts the energy levels of system's frontier molecular orbitals closer to the Fermi level,thus creating channels for electron transport.In contrast with the semiconductor transport properties of H2Nc,its protonation products respond more sensitively to bias and exhibit negative differential resistance phenomena at specific bias.利用密度泛函理论结合非平衡格林函数方法,研究了萘酞菁(Nc)质子化衍生物的电子和输运特性。结果表明,Nc外部meso-N原子的质子化保持了其平面结构,且在能量上比内部isoindole-N原子的质子化更有利。质子化使体系的前沿分子轨道能级更接近费米能级,从而为电子传输创造了通道。与H2Nc的半导体传输特性不同,其质子化产物对偏压的反应更为敏感,并在特定偏压下表现出负微分电阻现象。

关 键 词：protonation reaction electronic structure transport property NAPHTHALOCYANINE negative differential resistance effect 

分 类 号：O641[理学—物理化学]