薁酞菁铼异构体/ZGNR分子结的自旋输运性质

Spin Transport Properties of Rhenium Azulenocyanine Isomer/ZGNR Molecular Junctions

摘要

采用非平衡Green函数与密度泛函理论相结合的方法,研究4种薁酞菁铼同分异构体(m1~m4)桥接于锯齿型石墨烯纳米带(ZGNR)电极构成分子结(M1~M4)的自旋输运特性.研究结果表明,不同异构体的输运性质差异显著.其中,基于m1分子构建器件M1的综合性能优异:在平行(P)铁磁电极构型下,0~0.6V偏压内的自旋过滤效率(η_SFE)始终高于98%;在0.4~0.55V偏压区间观测到显著的负微分电阻(NDR)效应;在0.20V特定偏压下,磁阻比(R_MR)高达4493%.可见薁酞菁铼/ZGNR分子结可高效集成高η_SFE、超高R_MR和显著NDR效应于一体,为设计新型多功能分子自旋电子器件提供了理论依据.

Abstract

By using combination of nonequilibrium Green’s function (NEGF) and density functional theory (DFT), the spin transport properties of four molecular junctions (M1—M4) consisting of rhenium azulenocyanine isomers (m1—m4) bridged to zigzag graphene nanoribbon (ZGNR) electrodes were investigated. The research results show that the transport properties of different isomers vary significantly. Among them, the device M1 constructed based on the m1 molecule has the best overall performance: In the parallel (P) ferromagnetic electrode configuration, the spin filtration efficiency (η_SFE) is consistently higher than 98% under bias voltages ranging from 0 to 0.6 V; a significant negative differential resistance (NDR) effect is observed in the bias voltage interval from 0.4 V to 0.55 V; and the magnetoresistance ratio (R_MR) is as high as 4493% at a specific bias voltage of 0.20 V. It can be seen that the rhenium azulenocyanine/ZGNR molecular junctions can effectively integrate high η_SFE, ultrahigh R_MR, and significant NDR effects into a single junction, which provides a theoretical foundation for designing novel multifunctional molecular spintronic devices.

关键词

薁酞菁铼 / 同分异构体 / 自旋输运 / 自旋过滤效应 / 磁阻效应 / 负微分电阻效应

Key words

rhenium azulenocyanine / isomers / spin transport / spin filtration effect / magnetoresistance effect / negative differential resistance effect

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基金资助

吉林省教育厅科学技术研究项目(JJKH20220828KJ)

吉林省教育厅科学技术研究项目(JJKH20241006KJ)

长春师范大学自然科学基金(2018-002)

长春师范大学自然科学基金(2020-005)