蒽二噻吩分子连接铁磁锯齿边碳化硅纳米带的巨幅度自旋整流

李佳锦; 刘乾; 伍丹; 邓小清; 张振华; 范志强

doi:10.7498/aps.71.20212193

摘要

利用非平衡格林函数结合密度泛函理论, 研究了顺式蒽二噻吩和反式蒽二噻吩分子连接锯齿边碳化硅纳米带的自旋输运特性, 并在铁磁场下观察到自旋向上和自旋向下具有同方向的自旋整流特性. 在铁磁场下, 边缘碳原子或者硅原子双氢原子钝化可以改变锯齿边碳化硅纳米带的本征金属性, 使其转变为半导体. 顺式蒽二噻吩器件和反式蒽二噻吩器件的自旋向上电流-电压特性可以呈现显著的自旋整流效应, 相应的最大自旋整流比分别接近10¹¹和10¹⁰. 此外, 由于自旋向上和自旋向下电流值之间的巨大差异, 两个器件的电流-电压特性都在正偏压区域呈现出完美的自旋过滤行为. 以上发现对未来设计自旋功能分子器件具有重要意义.

关键词:

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:

作者及机构信息

长沙理工大学物理与电子科学学院, 柔性电子材料基因工程湖南省重点实验室, 长沙　410114

通信作者: 范志强, zqfan@csust.edu.cn

基金项目: 国家自然科学基金(批准号: 12074046, 61771076)、湖南省自然科学基金(批准号: 2020JJ4597, 2021JJ30733, 2021JJ40558)和湖南省研究生科研创新项目(批准号: CX20210827) 资助的课题.

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).

文章全文 : translate this paragraph

参考文献

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[39]	Li J, Zhang Z H, Deng X Q, Fan Z Q, Tang G P 2015 Carbon 93 335 Google Scholar
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[42]	Wang W C, Yeh T T, Liau W L, Chen J T, Hsu C S 2018 Org. Electron. 57 82 Google Scholar
[43]	Su G R, Yang S, Li S, Butch C J, Filimonov S N, Ren J C, Liu W 2019 J. Am. Chem. Soc. 141 1628 Google Scholar
[44]	Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov P A, Vej-Hansen U G, Lee M E, Chill S T, Rasmussen F, Penazzi G, Corsetti F, Ojanperä A, Jensen K, Palsgaard M L N, Martinez U, Blom A, Brandbyge M, Stokbro K 2020 J. Phys. :Condens. Matter 32 015901 Google Scholar
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[47]	Sun L, Li Y F, Li Z Y, Li Q X, Zhou Z, Chen Z F, Yang J L, Hou J G 2008 J. Chem. Phys. 129 174114 Google Scholar
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施引文献

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)

Fig. 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).

下载: 全尺寸图片幻灯片

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

Fig. 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

下载: 全尺寸图片幻灯片

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

Fig. 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 .

下载: 全尺寸图片幻灯片

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.

Fig. 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.

下载: 全尺寸图片幻灯片

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

Fig. 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.

下载: 全尺寸图片幻灯片

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

Fig. 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

下载: 全尺寸图片幻灯片

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

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

下载: 全尺寸图片幻灯片

[1]	Service R 2009 Science 323 1000 Google Scholar
[2]	Solomon G C, Herrmann C, Hansen T, Mujica V, Ratner M A 2010 Nat. Chem. 2 223 Google Scholar
[3]	Xiao Y, Wang Z W, Shi L, Jiang X W, Li S S, Wang L W 2020 Sci. China-Phys. , Mech. Astron. 63 277312 Google Scholar
[4]	郭超, 张振华, 潘金波, 张俊俊 2011 物理学报 60 117303 Google Scholar Guo C, Zhang Z H, Pan J B, Zhang J J 2011 Acta Phys. Sin. 60 117303 Google Scholar
[5]	Wu D, Cao X H, Jia P Z, Zeng Y J, Feng Y X, Tang L M, Zhou W X, Chen K Q 2020 Sci. China-Phys. Mech. Astron. 63 276811 Google Scholar
[6]	Zhou W X, Cheng Y, Chen K Q, Xie G F, Wang T, Zhang G 2020 Adv. Funct. Mater. 30 1903829 Google Scholar
[7]	Cui Y, Li B, Li J B, Wei Z M 2018 Sci. China-Phys. Mech. Astron. 61 016801 Google Scholar
[8]	Chen X K, Hu X Y, Jia P J, Xie Z X, Liu J 2021 Int. J. Mech. Sci. 206 106576 Google Scholar
[9]	Wu D, Huang L, Jia P Z, Cao X H, Fan Z Q, Zhou W X, Chen K Q 2021 Appl. Phys. Lett. 119 063503 Google Scholar
[10]	左敏, 廖文虎, 吴丹, 林丽娥 2019 物理学报 68 237302 Google Scholar Zuo M, Liao W H, Wu D, Lin L E 2019 Acta Phys. Sin. 68 237302 Google Scholar
[11]	Kuang G, Chen S Z, Yan L H, Chen K Q, Shang X S, Liu P N, Lin N 2018 J. Am. Chem. Soc. 140 570 Google Scholar
[12]	Zhang Z H, Guo C, Kwong D J, Li J, Deng X Q, Fan Z Q 2013 Adv. Funct. Mater. 23 2765 Google Scholar
[13]	俎凤霞, 张盼盼, 熊伦, 殷勇, 刘敏敏, 高国营 2017 物理学报 66 098501 Google Scholar Zu F X, Zhang P P, Xiong L, Yin Y, Liu M M, Gao G Y 2017 Acta Phys. Sin. 66 098501 Google Scholar
[14]	Yi X Y, Long M Q, Liu A H, Li M J, Xu H 2018 J. Appl. Phys. 123 204303 Google Scholar
[15]	Fan Z Q, Zhang Z H, Xie F, Deng X Q, Tang G P, Yang C H, Chen K Q 2015 Org. Electron. 18 101 Google Scholar
[16]	Feringa B L 2020 Adv. Mater. 32 1906416 Google Scholar
[17]	Xin N, Li X X, Jia C C, Gong Y, Li M L, Wang S P, Zhang G Y, Yang J L 2018 Angew. Chem. Int. Ed. 57 14026 Google Scholar
[18]	Li X X, Yang J L 2016 Natl. Sci. Rev. 3 365 Google Scholar
[19]	ChenQ, LiLL, PeetersFM 2018 Phys. Rev. B 97 085437 Google Scholar
[20]	An Y P, Hou Y S, Wang K, Gong S J, Ma C L, Zhao C X, Wang T X, Jiao Z Y, Wang H Y, Wu R Q 2020 Adv. Funct. Mater. 30 2002939 Google Scholar
[21]	Fan Z Q, Jiang X W, Luo J W, Jiao L Y, Huang R, Li S S, Wang L W 2017 Phys. Rev. B 96 165402 Google Scholar
[22]	Ning F, Chen S Z, Zhang Y, Liao G H, Tang P Y, Li Z L, Tang L M 2019 Appl. Surf. Sci. 496 143629 Google Scholar
[23]	Fan Z Q, Zhang Z H, Yang S Y 2020 Nanoscale 12 21750 Google Scholar
[24]	Ren Y, Zhou X Y, Zhou G H 2021 Phys. Rev. B 103 045405 Google Scholar
[25]	Zeng Y J, Feng Y X, Tang L M, Chen K Q 2021 Appl. Phys. Lett. 118 183103 Google Scholar
[26]	Magda G Z, Jin X, Hagy I, Vancsó P, Osváth Z, Nemes P, Hwang C, Biró L, Tapasztó L 2014 Nature 514 608 Google Scholar
[27]	Deng X Q, Zhang Z H, Tang G P, Fan Z Q, Sun L, Li C X, Zhang H L 2016 Org. Electron. 37 245 Google Scholar
[28]	Liu Q, Cui X Q, Fan Z Q 2020 Phys. Lett. A 384 126732 Google Scholar
[29]	Zhou X Y, Liu Y M, Zhou M, Shao H H, Zhou G H 2014 Appl. Phys. Express 7 021201 Google Scholar
[30]	Yan X F, Chen Q, Li L L, Guo H Z, Peng J Z, Peeters F M 2020 Nano Energy 75 104953 Google Scholar
[31]	Cao C, Long M Q, Zhang X J, Mao X C 2015 Phys. Lett. A 379 1527 Google Scholar
[32]	Fan Z Q, Sun W Y, Jiang X W, Zhang Z H, Deng X Q, Tang G P, Xie H Q, Long M Q 2017 Carbon 113 18 Google Scholar
[33]	Fan Z Q, Sun W Y, Zhang Z H, Deng X Q, Tang G P, Xie H Q 2017 Carbon 122 687 Google Scholar
[34]	崔焱, 夏蔡娟, 苏耀恒, 张博群, 陈爱民, 杨爱云, 张婷婷, 刘洋 2018 物理学报 67 118501 Google Scholar Cui Y, Xia C J, Su Y H, Zhang B Q, Chen A M, Yang A Y, Zhang T T, Liu Y 2018 Acta Phys. Sin. 67 118501 Google Scholar
[35]	Peng X F, Chen K Q, Wang X J, Tan S H 2016 Carbon 100 36 Google Scholar
[36]	Liao W H, Zhao H P, Ouyang G, Chen K Q, Zhou G H 2012 Appl. Phys. Lett. 100 153112 Google Scholar
[37]	Zhu Z, Zhang Z H, Wang D, Deng X Q, Fan Z Q, Tang G P 2015 J. Mater. Chem. C 3 9657 Google Scholar
[38]	崔兴倩, 刘乾, 范志强, 张振华 2020 物理学报 69 248501 Google Scholar Cui X Q, Liu Q, Fan Z Q, Zhang Z H 2020 Acta Phys. Sin. 69 248501 Google Scholar
[39]	Li J, Zhang Z H, Deng X Q, Fan Z Q, Tang G P 2015 Carbon 93 335 Google Scholar
[40]	Zeng J, Chen K Q, Tong Y X 2018 Carbon 127 611 Google Scholar
[41]	Mamada M, Katagiri H, Mizukami M, Honda K, Minamiki T, Teraoka R, Uemura T, Tokito S 2013 ACS Appl. Mater. Interfaces 5 9670 Google Scholar
[42]	Wang W C, Yeh T T, Liau W L, Chen J T, Hsu C S 2018 Org. Electron. 57 82 Google Scholar
[43]	Su G R, Yang S, Li S, Butch C J, Filimonov S N, Ren J C, Liu W 2019 J. Am. Chem. Soc. 141 1628 Google Scholar
[44]	Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov P A, Vej-Hansen U G, Lee M E, Chill S T, Rasmussen F, Penazzi G, Corsetti F, Ojanperä A, Jensen K, Palsgaard M L N, Martinez U, Blom A, Brandbyge M, Stokbro K 2020 J. Phys. :Condens. Matter 32 015901 Google Scholar
[45]	Büttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207 Google Scholar
[46]	Ding Y, Wang Y L 2012 Appl. Phys. Lett. 101 013102 Google Scholar
[47]	Sun L, Li Y F, Li Z Y, Li Q X, Zhou Z, Chen Z F, Yang J L, Hou J G 2008 J. Chem. Phys. 129 174114 Google Scholar
[48]	Chen W, Zhang H, Ding X L, Yu G T, Liu D, Huang X R 2014 J. Mater. Chem. C 2 7836 Google Scholar
[49]	Shen X P, Yu G T, Zhang Z S, Liu J W, Li H, Huang X R, Chen W 2017 J. Mater. Chem. C 5 2022 Google Scholar
[50]	Cui X Q, Liu Q, Fan Z Q, Zhang Z H 2020 Org. Electron. 84 105808 Google Scholar
[51]	Liu Q, Li J J, Wu D, Deng X Q, Zhang Z H, Fan Z Q, Chen K Q 2021 Phys. Rev. B 104 045412 Google Scholar
[52]	Zhao P, Wu Q H, Liu H Y, Liu D S, Chen G 2014 J. Mater. Chem. C 2 6648 Google Scholar
[53]	Fan Z Q, Xie F, Jiang X W, Wei Z M, Li S S 2016 Carbon 110 200 Google Scholar

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