锯齿型石墨烯纳米带结的自旋输运性质

doi:10.19596/j.cnki.1001-246x.8522

摘要/Abstract

摘要：

用第一性原理密度泛函理论和非平衡格林函数理论，研究上下两层石墨烯的交叠面积对于断裂的锯齿型石墨烯纳米带结自旋输运性质的影响。结果表明：吸附石墨烯纳米片后体系呈现半导体输运特性，自旋向上和自旋向下的电流呈非简并，且随着交叠碳原子链的减少，自旋输运性质变弱。但是，在边缘吸附时，由于自旋向上和自旋向下的HOMO+1、HOMO和LUMO均具有非常好的扩展性，体系的自旋输运性质最好。此研究为制备石墨烯电路及器件提供理论参考。

关键词: 锯齿型石墨烯纳米带, 自旋输运, 第一性原理, 分子结

Abstract:

With density functional theory and nonequilibrium Green's functional method, we studied effects of overlap area on spin transport properties of zigzag graphene nanoribbon (ZGNR) junctions. It shows that the system exhibits semiconductor transport properties. The spin up and spin down currents are nondegenerate after adsorption of graphene nanosheets. With the decrease of overlapping carbon atom chains, the transport ability is decreased. However, as graphene nanosheets are adsorbed on the edges of ZGNR spin transport properties of the system are the best, due to the excellent expansibility of spin up and spin down of Homo+1, Homo and LUMO. It provides a theoretical reference for the preparation of graphene circuits and devices.

Key words: zigzag graphene nanoribbon, spin transport, first principles, molecular junction

严深浪, 项少辉, 龙孟秋. 锯齿型石墨烯纳米带结的自旋输运性质[J]. 计算物理, 2022, 39(6): 751-756.

Shenlang YAN, Shaohui XIANG, Mengqiu LONG. Spin Transport Properties of Zigzag Graphene Nanoribbon Junctions[J]. Chinese Journal of Computational Physics, 2022, 39(6): 751-756.

图/表 5

图1 基于ZGNRs器件结构模型的正视和侧视图

Fig.1 Top and side views of a ZGNRs-ZGNRs-ZGNRs junction (All edge carbon atoms are saturated with hydrogen atoms.)

图2 零偏压下的自旋相关输运系数谱(实线)和态密度(虚线)(正负输运系数分别代表自旋向上电子和自旋向下电子的输运谱线。)

Fig.2 Spin-dependent transmission spectrum T(E) and density of states at zero bias (The black/red bold lines refer to spin-up/down transmission and the blue dash lines refer to DOS. Positive and negative transmissions correspond to spin-up and spin-down electrons, respectively.)

图3 S10、S4和S3的自旋伏安特性

Fig.3 Calculated spin-dependent currents as functions of the applied bias for S10, S4 and S3 systems

图4 在0.6 V偏压下，S4和S3自旋向上和自旋向下电子在0.25 eV能量处的传输路径

Fig.4 Transmission pathways of spin-up/down electrons in S4 and S3 systems under a bias of 0.6 V

图5 S3和S4在零偏压下分子的MPSH

Fig.5 MPSH for all extended molecular orbitals in bias window for spin-up/down states of S3 and S4 at zero bias

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