搜索

x
中国物理学会期刊

通过边缘修饰在非磁性石墨烯基单分子结中引入自旋的理论研究

CSTR: 32037.14.aps.72.20230267

Theoretical study of introducing spin into nonmagnetic graphene-based single-molecule junction by edge modifications

CSTR: 32037.14.aps.72.20230267
PDF
HTML
导出引用
  • 在分子自旋电子学中, 向非磁性的分子器件中注入自旋引起了广泛关注. 在此提出一个新颖的策略, 将磁性引入到与两个扶手椅形石墨烯纳米带电极耦合的单个苯分子器件中, 即将这两个扶手椅形石墨烯纳米带电极的末端切割成锯齿形边缘的三角形石墨烯. 利用第一性原理方法研究了分子结的自旋相关输运性质. 结果表明, 由于锯齿形边缘的三角形石墨烯向扶手椅形石墨烯纳米带电极和苯分子的自旋转移, 导致锯齿形边缘三角形石墨烯的本征磁性减弱. 有趣的是, 虽然锯齿形边缘三角形石墨烯的本征磁性衰减了, 但仍对分子结的自旋输运有显著的贡献. 输运计算表明, 在自旋平行构型下, 可以获得较大的电流自旋极化率. 然而, 在自旋反平行构型下, 电流的自旋极化率发生了反转. 器件隧穿磁电阻的正负可以通过偏压来调控. 这项工作提出了一个在新型分子自旋电子器件中设计和应用石墨烯纳米带的有趣方法.

     

    Injecting spins into nonmagnetic molecular devices has attracted much attention in molecular spintronics. Herein, we propose a novel strategy to introduce magnetism into a single benzene molecule coupled with two armchair graphene nanoribbons (AGNR) electrodes, where the ends of two AGNR electrodes are cut into zigzag-edge triangular graphenes (ZTGs). The spin-dependent transport properties of the molecular junction are investigated by using the density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) method. The analyses of the spin-dependent projected density of states and the net spin density distribution of the scattering region reveal that the intrinsic magnetism of the ZTGs is weakened, owing to spin transfer from ZTGs to AGNR electrodes and the benzene molecule. More interestingly, the attenuated intrinsic magnetism of the ZTGs can still contribute to a significant spin transport of the molecular junction. Transport calculations show that in the parallel spin configuration, a large spin polarization of nearly 90% current is obtained. However, the spin polarization of current is reversed in antiparallel spin configuration. Positive or negative tunneling magnetoresistance (TMR) can be modulated by bias voltage. A TMR up to 53% is obtained in the device. The results are further analyzed from the transmission spectra and local density of states. This work presents a promising potential applications of the ZTGs in the field of molecular spintronics, which can contribute to the design of graphene nanoribbons based molecular spintronic devices.

     

    目录

    /

    返回文章
    返回