Giant rectification of ferromagnetic zigzag SiC nanoribbons connecting anthradithiophene molecules

Li Jia-Jin; Liu Qian; Wu Dan; Deng Xiao-Qing; Zhang Zhen-Hua; Fan Zhi-Qiang

doi:10.7498/aps.71.20212193

Abstract

Using non-equilibrium Green's function combined with density functional theory, we investigate the spin-resolved transport properties of the zigzag SiC nanoribbon (zSiCNR) connecting anthradithiophene (ADT) molecules and obtain the giant spin current rectification in the presence of a ferromagnetic field. The dual-hydrogenation on edge C atoms or Si atoms can change the initial metallicity of the pristine zSiCNR with the edge mono-hydrogenation into semiconductivity in the presence of a ferromagnetic field. The up-spin current-voltage characteristic of the cis-ADT device and the trans-ADT device can present the significant rectification, and the corresponding giant spin current rectification ratios are close to 10¹¹ and 10¹⁰ respectively. In addition, the current-voltage characteristics of two devices both perform a perfect spin filtering behavior in the positive bias region due to the huge difference between the up-spin current value and the down-spin current value. These findings are of great significance in the functional applications of spin-resolved molecular devices in the future.

Keywords:

Authors and contacts

Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China

Corresponding author: Fan Zhi-Qiang, zqfan@csust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 12074046, 61771076), the Natural Science Foundation of Hunan Province, China (Grant Nos. 2020JJ4597, 2021JJ30733, 2021JJ40558), and the Postgraduate Scientific Research Innovation Program of Hunan Province, China (Grant No. CX20210827).

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References

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Cited By

图 1 两种器件的几何结构示意图. 左、右黑色实心线框分别是左、右电极, 为不同边缘双氢原子钝化锯齿边碳化硅纳米带的两个晶胞; 自旋向上和自旋向下状态的自旋极化电荷密度差的等值图, 等值均设置为0.05|e| Å^–3(1 Å = 0.1 nm)

Figure 1. Schematic geometric structures of two devices. The left and right black solid wire frames are the left and the right electrode, which are two unit cells of zigzag SiCnanoribbon under different edge dual-hydrogenation. Isosurface plots of the spin-polarized charge density difference of up-spin and down-spin states with the isovalues all setting at 0.05|e| Å^–3(1 Å = 0.1 nm).

DownLoad: Full-Size Img PowerPoint

图 2 (a)底部边缘硅原子双氢原子钝化的锯齿边碳化硅纳米和(b)顶部边缘碳原子双氢原子钝化的锯齿边碳化硅纳米的几何结构与自旋能带结构

Figure 2. Geometric structures and spin-resolved band structures of (a) the zigzag SiC nanoribbon with the dual-hydrogenation on the silicon atom of the bottom edge and (b) the zigzag SiC nanoribbon with the dual-hydrogenation on the carbon atom of the top edge

DownLoad: Full-Size Img PowerPoint

图 3 零偏压下的自旋输运谱和输运峰值处的自旋向上(红色)和自旋向下(蓝色)局域态密度空间分布　(a) M1; (b) M2

Figure 3. The spin-resolved transmission spectra and the spatial distributions of the up-spin (red) and down-spin (blue)local density of state at the transmission peaks under zero bias: (a)M1; (b)M2 .

DownLoad: Full-Size Img PowerPoint

图 4 (a) 零偏压下左、右电极和中央蒽二噻吩的自旋向上投影态密度; (b) 零偏压下左、右电极和中心蒽二噻吩的自旋向下投影态密度.

Figure 4. (a) The up-spinprojecteddensity of states of left electrode, right electrode and central anthradithiophene at zero bias voltage; (b) the down-spinprojecteddensity of states of left electrode, right electrode and central anthradithiophene at zero bias voltage.

DownLoad: Full-Size Img PowerPoint

图 5 器件M1的(a)线性和(b)对数自旋电流电压特性; 器件M2的(c)线性和(d)对数自旋电流电压特性

Figure 5. Spin-resolved current-voltage characteristic of M1 in (a) linear and (b) logarithmic forms; current-voltage characteristic of M2 in (c) linear and (d) logarithmic forms.

DownLoad: Full-Size Img PowerPoint

图 6 (a) M1和(b) M2的自旋向上和自旋向下电流整流比; (c) M1和(d) M2的自旋过滤效率

Figure 6. The up-spin and down-spin current rectification ratios of (a) M1 and (b) M2; the spin filtering efficienciesof (c) M1 and (d) M2

DownLoad: Full-Size Img PowerPoint

图 7 M1在不同电压下的(a)自旋向上和(b)自旋向下对数输运谱

Figure 7. The up-spin (a) and down-spin (b) logarithmic transmission spectra of M1 under the different bias voltages.

DownLoad: Full-Size Img PowerPoint

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