Effects of oxygen adsorption on spin transport properties of single anthracene molecular devices

Cui Xing-Qian; Liu Qian; Fan Zhi-Qiang; Zhang Zhen-Hua

doi:10.7498/aps.69.20201028

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:

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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References

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Cited By

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

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

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

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

DownLoad: Full-Size Img PowerPoint

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

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

DownLoad: Full-Size Img PowerPoint

[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
[27]	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
[28]	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
[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
[37]	Yan S L, Long M Q, Zhang X J, Xu H 2014 Phys. Lett. A 378 960 Google Scholar
[38]	Büttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207 Google Scholar
[39]	Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstiche B, Stradi D, Khomyakov P A, Vej-Hansen U G, Lee M E, Chill S T, Rasmussen F, Penazzi G, Corsetti F, Ojanper A, Jensen K, Palsgaard M L N, Martinez U, Blom A, Brandbyge M, Stokbro K 2020 J. Phys. Condens. Matter 32 015901 Google Scholar
[40]	Quantum ATK, version P-2013.08 https://www.synopsys.com [2013-8-1]

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