Abstract
We investigated the spin-dependent transport properties of a molecular device consisting of a phenanthrene molecule anchored via two carbon atoms to zigzag graphene nanoribbon electrodes, using density functional theory combined with the nonequilibrium Green’s function method. The results of the calculations show that the device exhibits perfect spin filtering and negative differential resistance effect in both parallel and antiparallel configuration, and perfect dual spin filtering and large spin rectification in antiparallel configuration. In addition, we changed the direction of the phenanthrene plane to be perpendicular to the two electrode planes, enabling molecular switching. The proposed structure combines interesting properties that enable its use in multifunctional nanoelectronic devices.
Similar content being viewed by others
References
Wang, L.H., Teng, J., Liu, P., Hirata, A., Ma, E., Zhang, Z., Chen, M.G., Han, X.D.: Grain rotation mediated by grain boundary dislocations in nanocrystalline platinum. Nat. Commun. 5, 4402 (2014)
Wang, L.H., Zhang, Z., Han, X.D.: In situ experimental mechanics of nanomaterial sat the atomic scale. NPG Asia Mater. 5, e40 (2013)
Ventra, M.D., Pantelides, S.T., Lang, N.D.: First-principles calculation of transport properties of a molecular device. Phys. Rev. Lett. 84, 979 (2000)
Nitzan, A., Ratner, M.A.: Electron transport in molecular wire junctions. Science 300, 1384–1389 (2003)
Rocha, A.R., García-Suárez, V.M., Bailey, S.W., Lambert, C.J., Ferrer, J., Sanvito, S.: Towards molecular spintronics. Nat. Mater. 4, 335–339 (2005)
Baadji, N., Sanvito, S.: Giant resistance change across the phase transition in spin-crossover molecules. Phys. Rev. Lett. 108, 217201 (2012)
Chen, F., He, J., Nuckolls, C., Roberts, T., Klare, J.E., Lindsay, S.: A molecular switch based on potential-induced changes of oxidation state. Nano Lett. 5, 503–506 (2005)
Malic, E., Weber, C., Richter, M., Atalla, V., Klamroth, T., Saalfrank, P., Reich, S., Knorr, A.: Microscopic model of the optical absorption of carbon nanotubes functionalized with molecular spiropyran photoswitches. Phys. Rev. Lett. 106, 097401 (2011)
Jia, C.C., Guo, X.F.: Molecule-electrode interfaces in molecular electronic devices. Chem. Soc. Rev. 42, 5642–5660 (2013)
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.: Covalently bonded single-molecule junctions with stable and reversible photoswitched conductivity. Science 352, 1443–1445 (2016)
Zeng, J., Chen, K.Q.: Spin filtering, magnetic and electronic switching behaviors in manganese porphyrin-based spintronic devices. J. Mater. Chem. C 1, 4014–4019 (2013)
Zhang, D., Long, M.Q., Zhang, X.J., Xu, H.: High performance bipolar spin filtering and switching functions of poly-(terphenylene-butadiynylene) between zigzag graphene nanoribbon electrodes. Rsc Adv. 5, 96455–96463 (2015)
Zeng, M.G., Shen, L., Cai, Y.Q., Sha, Z.D., Feng, Y.P.: Perfect spin-filter and spin-valve in carbon atomic chains. Appl. Phys. Lett. 96, 042104 (2010)
Hong, X.K., Kuang, Y.W., Qian, C., Tao, Y.M., Yu, H.L., Zhang, D.B., Liu, Y.S., Feng, J.F., Yang, X.F., Wang, X.F.: Axisymmetric all-carbon devices with high-spin filter efficiency, large-spin rectifying, and strong-spin negative differential resistance properties. J. Phys. Chem. C 120, 668–676 (2016)
Zeng, J., Chen, K.Q., He, J., Zhang, X.J., Sun, C.Q.: Edge hydrogenation-induced spin-filtering and rectifying behaviors in the graphene nanoribbon heterojunctions. J. Phys. Chem. C 115, 25072–25076 (2011)
Tan, C.M., Zhou, Y.H., Chen, C.Y., Yu, J.F., Chen, K.Q.: Spin filtering and rectifying effects in the zinc methyl phenalenyl molecule between graphene nanoribbon leads. Org. Electron. 28, 244–251 (2016)
Long, M.Q., Chen, K.Q., Wang, L.L., Zou, B.S., Shuai, Z.G.: Negative differential resistance induced by intermolecular interaction in a bimolecular device. Appl. Phys. Lett. 91, 233512 (2007)
Wan, H.Q., Xu, Y., Zhou, G.H.: Dual conductance, negative differential resistance, and rectifying behavior in a molecular device modulated by side groups. J. Chem. Phys. 136, 184704 (2012)
Wolf, S.A., Awschalom, D.D., Buhrman, R.A., Daughton, J.M., Molnár, S.V., Roukes, M.L., Chtchelkanova, A.Y., Treger, D.M.: Spintronics: a spin-based electronics vision for the future. Science 294, 1488–1495 (2001)
Hu, Y.B., Zhu, Y., Gao, H.J., Guo, H.: Conductance of an ensemble of molecular wires: a statistical analysis. Phys. Rev. Lett. 95, 156803 (2005)
Koo, H.C., Kwon, J.H., Eom, J., Chang, J., Han, S.H., Johnson, M.: Control of spin precession in a spin-injected field effect transistor. Science 325, 1515–1518 (2009)
Novoselov, K.S., Geim, A.K., Morozov, S.V., Jiang, D., Zhang, Y., Dubonos, S.V., Grigorieva, I.V., Firsov, A.A.: Electric field effect in atomically thin carbon films. Science 306, 666–669 (2004)
Sun, C.Q., Sun, Y., Nie, Y.G., Wang, Y., Pan, J.S., Ouyang, G., Pan, L.K., Sun, Z.: Coordination-resolved C-C Bond length and the C 1s binding energy of carbon allotropes and the effective atomic coordination of the few-layer graphene. J. Phys. Chem. C 113, 16464–16467 (2009)
Lam, K.T., Lee, C., Liang, C.: Bilayer graphene nanoribbon nanoelectromechanical system device: a computational study. Appl. Phys. Lett. 95, 143107 (2009)
Wei, J., Zang, Z.G., Zhang, Y.B., Du, J., Tang, X.S.: Enhanced performance of light-controlled conductive switching in hybrid cuprous oxide/reduced graphene oxide (Cu2O/rGO) nanocomposites. Opt. Lett. 42, 911–914 (2017)
Son, Y.W., Cohen, M.L., Louie, S.G.: Energy gaps in graphene nanoribbons. Phys. Rev. Lett. 97, 216803 (2006)
Yazyev, O.V., Katsnelson, M.I.: Magnetic correlations at graphene edges: basis for novel spintronics devices. Phys. Rev. Lett. 100, 047209 (2008)
Kan, E.J., Li, Z.Y., Yang, J.L., Hou, J.G.: Half-metallicity in edge-modified zigzag graphene nanoribbons. J. Am. Chem. Soc. 130, 4224–4225 (2008)
Yan, Q.M., Huang, B., Yu, J., Zheng, F.W., Zang, J., Wu, J., Gu, B.L., Liu, F., Duan, W.H.: Intrinsic current-voltage characteristics of graphene nanoribbon transistors and effect of edge doping. Nano Lett. 7, 1469–1473 (2007)
Wan, H.Q., Zhou, B.H., Chen, X.W., Sun, C.Q., Zhou, G.H.: Switching, dual spin-filtering effects, and negative differential resistance in a carbon-based molecular device. J. Phys. Chem. C 116, 2570–2574 (2012)
Wu, Q.H., Zhao, P., Chen, G.: Magnetic transport properties of DBTAA-based nanodevices with graphene nanoribbon electrodes. Org. Electron. 25, 308–316 (2015)
Zhao, P., Wu, Q.H., Liu, H.Y., Liu, D.S., Chen, G.: A first-principles study of the spin transport properties of a 4H-TAHDI-based multifunctional spintronic device with graphene nanoribbon electrodes. J. Mater. C. 2, 6648–6654 (2014)
Hla, S.W., Bartels, L., Meyer, G., Rieder, K.H.: Inducing all steps of a chemical reaction with the scanning tunneling microscope tip: towards single molecule engineering. Phys. Rev. Lett. 85, 2777 (2000)
Madsen, C.B., Madsen, L.B., Viftrup, S.S., Johansson, S.S., Poulsen, T.B., Holmegaard, L., Kumarappan, V., Jørgensen, K.A., Stapelfeldt, H.: Manipulating the torsion of molecules by strong laser pulses. Phys. Rev. Lett. 102, 073007 (2009)
Vergniory, M.G., Granadino-Roldan, J.M., Garcia-Lekue, A., Wang, L.W.: Molecular conductivity switching of two benzene rings under electric field. Appl. Phys. Lett. 97, 262114 (2010)
Kislov, V.V., Mebel, A.M., Lin, S.H.: Ab initio and DFT study of the formation mechanisms of polycyclic aromatic hydrocarbons: the phenanthrene synthesis from biphenyl and naphthalene. J. Phys. Chem. A 106, 6171–6182 (2002)
Brandbyge, M., Mozos, J.L., Ordejon, P., Taylor, J., Stokbro, J.K.: Density-functional method for nonequilibrium electron transport. Phys. Rev. B 65, 165401 (2002)
Taylor, J., Guo, H., Wang, J.: Ab initio modeling of quantum transport properties of molecular electronic devices. Phys. Rev. B 63, 245407 (2001)
Büttiker, M., Imry, Y., Landauer, R., Pinhas, S.: Generalized many-channel conductance formula with application to small rings. Phys. Rev. B 31, 6207 (1985)
Wang, Y.H., Liu, Y.L., Wang, B.: Graphene spin diode: strain-modulated spin rectification. Appl. Phys. Lett. 105, 052409 (2014)
Zeng, M.G., Shen, L., Zhou, M., Zhang, C., Feng, Y.P.: Graphene-based bipolar spin diode and spin transistor: rectification and amplification of spin-polarized current. Phys. Rev. B 83, 115427 (2011)
Alekseev, E., Pavlidis, D.: Large-signal microwave performance of GaN-based NDR diode oscillators. Solid-State Electron. 44, 941–947 (2000)
Fan, Z.Q., Xie, F., Jiang, X.W., Wei, Z.M., Li, S.S.: Giant decreasing of spin current in a single molecular junction with twisted zigzag graphene nanoribbon electrodes. Carbon 110, 200–206 (2016)
Wang, L.H., Han, X.D., Liu, P., Yue, Y.G., Zhang, Z., Ma, E.: In situ observation of dislocation behavior in nanometer grains. Phys. Rev. Lett. 105, 135501 (2010)
Seminario, J.M., Zacarias, A.G., Tour, J.M.: Theoretical study of a molecular resonant tunneling diode. J. Am. Chem. Soc. 122, 3015–3020 (2000)
Zhou, Y.H., Yuan, L.Z., Zheng, X.H.: Ab initio study of the transport properties of a light-driven switching molecule azobenzene substituent. Comp. Mater. Sci. 61, 145–149 (2012)
Acknowledgements
This work is supported by the Fundamental Research Funds for the Central Universities under grant nos. JUSRP51628B and JUSRP51716A, and Postgraduate Research and Practice Innovation Program of Jiangsu Province Under Grant No. SJCX17_0497.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Han, X., Yang, J., Yuan, P. et al. Spin-dependent transport in a multifunctional spintronic device with graphene nanoribbon electrodes. J Comput Electron 17, 604–612 (2018). https://doi.org/10.1007/s10825-018-1148-2
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10825-018-1148-2