氧气分子吸附对单蒽分子器件自旋输运性质调控

崔兴倩; 刘乾; 范志强; 张振华

doi:10.7498/aps.69.20201028

摘要

利用基于密度泛函理论结合非平衡格林函数的第一性原理计算方法, 开展了氧气分子吸附对以石墨烯纳米带为电极的单蒽分子器件自旋极化输运性质的调控物理机理探索研究. 计算结果显示, 在未吸附氧气分子时, 单蒽分子以横向方式连接石墨烯纳米带要比单蒽分子以纵向方式连接石墨烯纳米带具有更优异的自旋过滤效应. 当氧气吸附单蒽分子后, 两种构型器件的自旋电流都会大幅度降低, 但是自旋过滤效应会有所增强. 尤其是单蒽分子以横向方式连接石墨烯纳米带的器件在± 0.5 V区间始终保持了近100%的自旋过滤效率. 通过分析器件的自旋极化输运谱、输运本征态和自旋过滤效率等, 详细地解释了氧气分子吸附调控器件的自旋输运性质以及改善器件的自旋过滤行为的物理机理.

关键词:

Abstract

With the miniaturization of molecular devices, high-performance nano devices can be fabricated by controlling the spin states of electrons. Because of their advantages such as low energy consumption, easy integration and long decoherence time, more and more attention has been paid to them. So far, the spin filtration efficiency of molecular device with graphene electrode is not very stable, which will decrease with the increase of voltage, and thus affecting its applications. Therefore, how to enhance the spin filtration efficiency of molecular device with graphene electrode becomes a scientific research problem. Using the first principle calculations based on density functional theory combined with non-equilibrium Green’s function, the physical mechanism of regulating the spin polarization transport properties of single anthracene molecule device with graphene nanoribon as electrode is investigated by molecular oxygen adsorption. In order to explore the effect of the change of the connection mode between single anthracene molecule and zigzag graphene nanoribbon electrode on the spin transport properties of the device, we establish two models. The first model is the model M1, which is the single anthracene molecule longitudinal connection, and the second model is the model M2, which is the single anthracene molecule lateral connection. The adsorption model of single oxygen molecule is denoted by M1O and M2O respectively. The results show that when none of oxygen molecules is adsorbed, the spin filtering effect of single anthracene molecule connecting graphene nanoribbons laterally (M2) is better than that of single anthracene molecule connecting graphene nanoribbons longitudinally (M1). After oxygen molecules are adsorbed on single anthracene molecule, the enhanced localized degree of transport eigenstate will make the spin current of the two kinds of devices decrease by nearly two orders of magnitude. However, molecular oxygen adsorption significantly improves the spin filtering efficiency of the device and enhances the application performance of the device. The maximal spin filtering efficiency of single anthracene molecule connecting graphene nanoribbons longitudinal (M1O) can be increased from 72% to 80%. More importantly, the device with single anthracene molecule connecting graphene nanoribbons laterally (M2) maintains nearly 100% spin filtering efficiency in a bias range from –0.5 V to +0.5 V. These results provide more theoretical guidance for practically fabricating spin molecular devices and regulating their spin transport properties.

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: 11674039, 61701431)、湖南省自然科学基金(批准号: 2020JJ4597, 2020JJ4625)、湖南省教育厅科学基金(批准号: 18B157)和湖南省研究生科研创新项目(批准号: CX2019703)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. 11674039, 61701431), the Natural Science Foundation of Hunan Province, China (Grant Nos. 2020JJ4597, 2020JJ4625), the Science Foundationcd of Education Bureau of Hunan Province, China (Grant No. 18B157), and the Postgraduate Scientific Research Innovation Program of Hunan Province, China (Grant No. CX2019703)

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参考文献

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施引文献

图 1 以锯齿型石墨烯纳米带为电极的单蒽分子器件模型　(a) 模型M1; (b) 模型M2

Fig. 1. Schematic views of the single anthracene molecular device based on nanoribbon electrode: (a) Model M1; (b) model M2.

下载: 全尺寸图片幻灯片

图 2 (a)和(c)分别表示M1和M1O的零偏压自旋输运谱; (b)和(d)分别表示M1和M1O费米能级处的自旋输运本征态

Fig. 2. (a), (c) The zero-bias spin-resolved transmission spectra of M1 and M1O; (b), (d) the transmission eigenstate of M1 and M1O on Fermi energy.

下载: 全尺寸图片幻灯片

图 3 (a)和(c)分别表示M2和M2O的零偏压自旋输运谱; (b)和(d)分别表示M2和M2O费米能级处的自旋输运本征态

Fig. 3. (a), (c) The zero-bias spin-resolved transmission spectra of M2 and M2O; (b), (d) the transmission eigenstate of M2 and M2O on Fermi energy.

下载: 全尺寸图片幻灯片

图 4 (a)−(d)分别表示M1, M1O, M2和M2O的自旋极化电流-电压特性

Fig. 4. (a)−(d) The spin-resolved I-V characteristics of M1, M1O, M2 and M2O, respectively.

下载: 全尺寸图片幻灯片

图 5 (a) 器件M1和M1O的自旋过滤效率; (b)器件M2和M2O的自旋过滤效率

Fig. 5. (a) SFE of M1 and M1O device; (b) SFE of M2 and M2O device.

下载: 全尺寸图片幻灯片

[1]	Aviram A, Ratner M A 1974 Chem. Phys. Lett. 29 277 Google Scholar
[2]	Reed M A, Zhou C, Muller C J, Burgin T P, Tour J 1997 Science 278 252 Google Scholar
[3]	Fan Z Q, Chen K Q 2010 Physica E 42 1492 Google Scholar
[4]	范志强, 谢芳 2012 物理学报 61 077303 Google Scholar Fan Z Q, Xie F 2012 Acta Phys. Sin. 61 077303 Google Scholar
[5]	Fan Z Q, Chen K Q, Wan Q, Zhang Y 2010 J. Appl. Phys. 107 113713 Google Scholar
[6]	Wan H Q, Xu Y, Zhou G H 2012 J. Chem. Phys. 136 184704 Google Scholar
[7]	Zhang Z H, Guo C, Kwong D J, Li J, Deng X Q, Fan Z Q 2013 Adv. Funct. Mater. 23 2765 Google Scholar
[8]	Fan Z Q, Sun W Y, Jiang X W, Luo J W, Li S S 2017 Org. Electron. 44 20 Google Scholar
[9]	Yi X Y, Long M Q, Liu A H, Li M J, Xu H 2018 J. Appl. Phys. 123 204303 Google Scholar
[10]	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
[11]	Fan Z Q, Zhang Z H, Yang S Y 2020 Nanoscale 12 21750 Google Scholar
[12]	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
[13]	Fan Z Q, Zhang Z H, Deng X Q, Tang G P, Chen K Q 2012 Org. Electron. 13 2954 Google Scholar
[14]	Wu J B, Lin M L, Cong X, Liu H N, Tan P H 2018 Chem. Soc. Rev. 47 1822 Google Scholar
[15]	Zhu C, Wei D H, Wu Y L, Zhang Z, Zhang G H, Duan J F, Li L J, Zhu H L, Zhu Z Y, Chen Z Y 2019 J. Alloys Compd. 778 731 Google Scholar
[16]	Yankowitz M, Chen S W, Polshyn H, Zhang Y X, Watanabe K, Taniguchi T, Graf D, Young A F, Dean C R 2019 Science 363 1059 Google Scholar
[17]	Wu N N, Xu D M, Wang Z, Wang F L, Liu J R, Liu W, Shao Q, Liu H, Gao Q, Guo Z H 2019 Carbon 145 433 Google Scholar
[18]	Cao Y, Dong S H, Liu S, He L, Gan L, Yu X M, Steigerwald M L, Wu X S, Liu Z F, Guo X F 2012 Angew. Chem. Int. Ed. 51 12228 Google Scholar
[19]	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
[20]	Xie F, Fan Z Q, Liu K, Wang H Y, Yu J H, Chen K Q 2015 Org. Electron. 27 41 Google Scholar
[21]	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
[22]	Zeng J, Chen K Q, Tong Y X 2018 Carbon 127 611 Google Scholar
[23]	Wan H, Zhou B H, Chen X, Sun C Q, Zhou G H 2012 J. Phys. Chem. C 116 2570 Google Scholar
[24]	Ozaki T, Nishio K, Weng H M, Kino H 2010 Phys. Rev. B 81 075422 Google Scholar
[25]	An Y P, Zhang M J, Wu D P, Wang T X, Jiao Z Y, Xia C X, Fu Z M, Wang K 2016 Phys. Chem. Chem. Phys. 18 27976 Google Scholar
[26]	Jia C C, Migliore A, Xin N, Huang S Y, Wang J Y, Yang Q, Wang S P, Chen H L, Wang D M, Feng B Y, Liu Z R, Zhang G Y, Qu D H, Tian H, Ratner M A, Xu H Q, Nitzan A, Guo X F 2016 Science 352 1443 Google Scholar
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[29]	Cao C, Long M Q, Zhang X J, Mao X C 2015 Phys. Lett. A 379 1527 Google Scholar
[30]	Hu R, Li Y H, Zhang Z H, Fan Z Q, Sun L 2019 J. Mater. Chem. C 7 7745 Google Scholar
[31]	胡锐, 范志强, 张振华 2017 物理学报 66 138501 Google Scholar Hu R, Fan Z Q, Zhang Z H 2017 Acta Phys. Sin. 66 138501 Google Scholar
[32]	Sun W Y, Cui X Q, Fan Z Q, Nie L Y, Zhang Z H 2019 J. Phys. D: Appl. Phys. 52 155102 Google Scholar
[33]	Cui X Q, Liu Q, Fan Z Q, Zhang Z H 2020 Org. Electron. 84 105808 Google Scholar
[34]	Zhang D, Long M Q, Zhang X J, Ouyang F P, Li M J, Xu H 2015 J. Appl. Phys. 117 014311 Google Scholar
[35]	Barone V, Hod O, Scuseria G E 2006 Nano Lett. 6 2748 Google Scholar
[36]	Li X L, Wang X R, Zhang L, Lee S, Dai H J 2008 Science 319 1229 Google Scholar
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氧气分子吸附对单蒽分子器件自旋输运性质调控