User menu

Accès à distance ? S'identifier sur le proxy UCLouvain

Charge and spin transport in single and packed ruthenium-terpyridine molecular devices: Insight from first-principles calculations

Primary tabs

Morari, C. [National Institute for Research and Development of Isotopic and Molecular Technologies, Romania] Buimaga-Iarinca, L. [National Institute for Research and Development of Isotopic and Molecular Technologies, Romania] Rungger, I. [School of Physics and CRANN, Trinity college, Dublin, Ireland] Sanvito, S. [School of Physics and CRANN, Trinity college, Dublin, Ireland] Melinte, Sorin [UCL] Rignanese, Gian-Marco [UCL]

Using first-principles calculations, we study the electronic and transport properties of rutheniumterpyridine molecules sandwiched between two Au(111) electrodes. We analyse both single and packed molecular devices, more amenable to scaling and realistic integration approaches. The devices display all together robust negative differential resistance features at low bias voltages. Remarkably, the electrical control of the spin transport in the studied systems implies a subtle distribution of the magnetisation density within the biased devices and highlights the key role of the Au(111) electrical contacts.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2016
Language Anglais
Journal information "Scientific Reports" - Vol. 6, p. 31856 (2016)
Peer reviewed yes
Publisher Nature Publishing Group (London)
issn 2045-2322
e-issn 2045-2322
Publication status Publié
Affiliations UCL - SST/IMCN/NAPS - Nanoscopic Physics
UCL - SST/ICTM/ELEN - Pôle en ingénierie électrique
Links
  1. Aviram Arieh, Ratner Mark A., Molecular rectifiers, 10.1016/0009-2614(74)85031-1
  2. Song Hyunwook, Reed Mark A., Lee Takhee, Single Molecule Electronic Devices, 10.1002/adma.201004291
  3. Lehn Jean-Marie, Supramolecular Chemistry : Concepts and Perspectives, ISBN:9783527607433, 10.1002/3527607439
  4. Vögtle, F. Supramolecular chemistry. An introduction (Wiley, Chichester, 1993).
  5. Sauvage Jean Pierre, Collin Jean Paul, Chambron Jean Claude, Guillerez Stephane, Coudret Christophe, Balzani Vincenzo, Barigelletti Francesco, De Cola Luisa, Flamigni Lucia, Ruthenium(II) and Osmium(II) Bis(terpyridine) Complexes in Covalently-Linked Multicomponent Systems: Synthesis, Electrochemical Behavior, Absorption Spectra, and Photochemical and Photophysical Properties, 10.1021/cr00028a006
  6. See, for example, for a recent review, Architecture and design of molecule logic gates and atom circuits. Lorente, N. & Joachim, C. eds. (Springer, Berlin Heidelberg, 2013).
  7. Lehmann Jörg, Gaita-Ari\[nmacr]o Alejandro, Coronado Eugenio, Loss Daniel, Spin qubits with electrically gated polyoxometalate molecules, 10.1038/nnano.2007.110
  8. Timco Grigore A., Carretta Stefano, Troiani Filippo, Tuna Floriana, Pritchard Robin J., Muryn Christopher A., McInnes Eric J. L., Ghirri Alberto, Candini Andrea, Santini Paolo, Amoretti Giuseppe, Affronte Marco, Winpenny Richard E. P., Engineering the coupling between molecular spin qubits by coordination chemistry, 10.1038/nnano.2008.404
  9. Dediu V. Alek, Hueso Luis E., Bergenti Ilaria, Taliani Carlo, Spin routes in organic semiconductors, 10.1038/nmat2510
  10. Vernisse Loranne, Munery Sabrina, Ratel-Ramond Nicolas, Benjalal Youness, Guillermet Olivier, Bouju Xavier, Coratger Roland, Bonvoisin Jacques, UHV-STM Investigations and Numerical Calculations of a Ruthenium β-Diketonato Complex with Protected Ethynyl Ligand: [Ru(dbm)2(acac-TIPSA)], 10.1021/jp304523f
  11. Warner Marc, Din Salahud, Tupitsyn Igor S., Morley Gavin W., Stoneham A. Marshall, Gardener Jules A., Wu Zhenlin, Fisher Andrew J., Heutz Sandrine, Kay Christopher W. M., Aeppli Gabriel, Potential for spin-based information processing in a thin-film molecular semiconductor, 10.1038/nature12597
  12. Thiele S., Vincent R., Holzmann M., Klyatskaya S., Ruben M., Balestro F., Wernsdorfer W., Electrical Readout of Individual Nuclear Spin Trajectories in a Single-Molecule Magnet Spin Transistor, 10.1103/physrevlett.111.037203
  13. Liatard Sébastien, Chauvin Jérôme, Balestro Franck, Jouvenot Damien, Loiseau Frédérique, Deronzier Alain, An Original Electrochemical Method for Assembling Multilayers of Terpyridine-Based Metallic Complexes on a Gold Surface, 10.1021/la301709d
  14. Tuccitto Nunzio, Ferri Violetta, Cavazzini Marco, Quici Silvio, Zhavnerko Genady, Licciardello Antonino, Rampi Maria Anita, Highly conductive ∼40-nm-long molecular wires assembled by stepwise incorporation of metal centres, 10.1038/nmat2332
  15. Terada Kei-ichi, Nakamura Hisao, Kanaizuka Katsuhiko, Haga Masa-aki, Asai Yoshihiro, Ishida Takao, Long-Range Electron Transport of Ruthenium-Centered Multilayer Films via a Stepping-Stone Mechanism, 10.1021/nn300126m
  16. Kurita Tomochika, Nishimori Yoshihiko, Toshimitsu Fumiyuki, Muratsugu Satoshi, Kume Shoko, Nishihara Hiroshi, Surface Junction Effects on the Electron Conduction of Molecular Wires, 10.1021/ja910462x
  17. Eckermann Amanda L., Feld Daniel J., Shaw Justine A., Meade Thomas J., Electrochemistry of redox-active self-assembled monolayers, 10.1016/j.ccr.2009.12.023
  18. Gooding J. Justin, Ciampi Simone, The molecular level modification of surfaces: from self-assembled monolayers to complex molecular assemblies, 10.1039/c0cs00139b
  19. Tschan Mathieu J.-L., Makoudi Younes, Chérioux Frédéric, Palmino Frank, Fabre-Francke Isabelle, Sadki Saïd, Süss-Fink Georg, Grafting of Organoruthenium Oligomers on Quartz Substrates:  Synthesis, Electrochemistry, Optical Properties, and AFM Investigations, 10.1021/cm070908p
  20. Chen J., Large On-Off Ratios and Negative Differential Resistance in a Molecular Electronic Device, 10.1126/science.286.5444.1550
  21. Wei Zhongqing, Guo Song, Kandel S. Alex, Observation of Single Dinuclear Metal-Complex Molecules Using Scanning Tunneling Microscopy, 10.1021/jp0636928
  22. Tang Jinyao, Wang Yiliang, Klare Jennifer E., Tulevski George S., Wind Shalom J., Nuckolls Colin, Encoding Molecular-Wire Formation within Nanoscale Sockets, 10.1002/anie.200604398
  23. Seo Kyoungja, Konchenko Alexander V., Lee Junghyun, Bang Gyeong Sook, Lee Hyoyoung, Molecular Conductance Switch-On of Single Ruthenium Complex Molecules, 10.1021/ja077089u
  24. Hao Xian, Zhu Nan, Gschneidtner Tina, Jonsson Elvar Ö., Zhang Jingdong, Moth-Poulsen Kasper, Wang Hongda, Thygesen Kristian S., Jacobsen Karsten W., Ulstrup Jens, Chi Qijin, Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex, 10.1038/ncomms3121
  25. Ruben Mario, Landa Aitor, Lörtscher Emanuel, Riel Heike, Mayor Marcel, Görls Helmar, Weber Heiko B., Arnold Andreas, Evers Ferdinand, Charge Transport Through a Cardan-Joint Molecule, 10.1002/smll.200800390
  26. Xue Yongqiang, Datta Supriyo, Hong Seunghun, Reifenberger R., Henderson Jason, Kubiak Clifford, Negative differential resistance in the scanning-tunneling spectroscopy of organic molecules, 10.1103/physrevb.59.r7852
  27. Salomon A., Cahen D., Lindsay S., Tomfohr J., Engelkes V.B., Frisbie C.D., Comparison of Electronic Transport Measurements on Organic Molecules, 10.1002/adma.200306091
  28. Aradhya Sriharsha V., Venkataraman Latha, Single-molecule junctions beyond electronic transport, 10.1038/nnano.2013.91
  29. Mahapatro Ajit K., Ying Jiewen, Ren Tong, Janes David B., Electronic Transport through Ruthenium-Based Redox-Active Molecules in Metal−Molecule−Metal Nanogap Junctions, 10.1021/nl072982c
  30. Park Jiwoong, Pasupathy Abhay N., Goldsmith Jonas I., Chang Connie, Yaish Yuval, Petta Jason R., Rinkoski Marie, Sethna James P., Abruña Héctor D., McEuen Paul L., Ralph Daniel C., Coulomb blockade and the Kondo effect in single-atom transistors, 10.1038/nature00791
  31. Parks J. J., Champagne A. R., Costi T. A., Shum W. W., Pasupathy A. N., Neuscamman E., Flores-Torres S., Cornaglia P. S., Aligia A. A., Balseiro C. A., Chan G. K.- L., Abruna H. D., Ralph D. C., Mechanical Control of Spin States in Spin-1 Molecules and the Underscreened Kondo Effect, 10.1126/science.1186874
  32. Ciszek Jacob W., Keane Zachary K., Cheng Long, Stewart Michael P., Yu Lam H., Natelson Douglas, Tour James M., Neutral Complexes of First Row Transition Metals Bearing Unbound Thiocyanates and Their Assembly on Metallic Surfaces, 10.1021/ja055459d
  33. Winter Andreas, Hoeppener Stephanie, Newkome George R., Schubert Ulrich S., Terpyridine-Functionalized Surfaces: Redox-Active, Switchable, and Electroactive Nanoarchitecturesgland, 10.1002/adma.201101251
  34. Dhungana Kamal B., Mandal Subhasish, Pati Ranjit, Switching of Conductance in a Molecular Wire: Role of Junction Geometry, Interfacial Distance, and Conformational Change, 10.1021/jp3043335
  35. Zhou Jianfeng, Samanta Satyabrata, Guo Cunlan, Locklin Jason, Xu Bingqian, Measurements of contact specific low-bias negative differential resistance of single metalorganic molecular junctions, 10.1039/c3nr01284k
  36. Datta, S. Electron transport in mesoscopic systems (Cambridge University Press, Cambridge, 1997).
  37. Pati Ranjit, McClain Mike, Bandyopadhyay Anirban, Origin of Negative Differential Resistance in a Strongly Coupled Single Molecule-Metal Junction Device, 10.1103/physrevlett.100.246801
  38. Perrine Trilisa M., Dunietz Barry D., Conductance of a Cobalt(II) Terpyridine Complex Based Molecular Transistor:  A Computational Analysis†, 10.1021/jp076313z
  39. Morari Cristian, Rungger Ivan, Rocha Alexandre R., Sanvito Stefano, Melinte Sorin, Rignanese Gian-Marco, Electronic Transport Properties of 1,1′-Ferrocene Dicarboxylic Acid Linked to Al(111) Electrodes, 10.1021/nn9012059
  40. Morari C., Allmaier H., Beiuşeanu F., Jurcuţ T., Chioncel L., Electronic structure and magnetic properties of metallocene multiple-decker sandwich nanowires, 10.1103/physrevb.85.085413
  41. Tarafder K., Kanungo S., Oppeneer P. M., Saha-Dasgupta T., Pressure and Temperature Control of Spin-Switchable Metal-Organic Coordination Polymers fromAb InitioCalculations, 10.1103/physrevlett.109.077203
  42. Tian Ying, Wang Wei, Chai Yisheng, Cong Junzhuang, Shen Shipeng, Yan Liqin, Wang Shouguo, Han Xiufeng, Sun Young, Quantum Tunneling of Magnetization in a Metal-Organic Framework, 10.1103/physrevlett.112.017202
  43. Ordejón Pablo, Artacho Emilio, Soler José M., Self-consistent order-Ndensity-functional calculations for very large systems, 10.1103/physrevb.53.r10441
  44. Soler, J. M. et al. The SIESTA method for ab initio order- N materials simulation. J. Phys.: Condens. Matter. 14, 2745–2779 (2002).
  45. Rocha Alexandre R., García-suárez Víctor M., Bailey Steve W., Lambert Colin J., Ferrer Jaime, Sanvito Stefano, Towards molecular spintronics, 10.1038/nmat1349
  46. Rocha A. R., García-Suárez V. M., Bailey S., Lambert C., Ferrer J., Sanvito S., Spin and molecular electronics in atomically generated orbital landscapes, 10.1103/physrevb.73.085414
  47. Rungger Ivan, Sanvito Stefano, Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition, 10.1103/physrevb.78.035407
  48. Troullier N., Martins José Luís, Structural and electronic properties ofC60, 10.1103/physrevb.46.1754
  49. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  50. Stokbro K., Taylor J., Brandbyge M., Mozos J.-L., Ordejón P., Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds, 10.1016/s0927-0256(02)00439-1
  51. Toher C., Sanvito S., Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions, 10.1103/physrevb.77.155402
  52. Gonze X., Amadon B., Anglade P.-M., Beuken J.-M., Bottin F., Boulanger P., Bruneval F., Caliste D., Caracas R., Côté M., Deutsch T., Genovese L., Ghosez Ph., Giantomassi M., Goedecker S., Hamann D.R., Hermet P., Jollet F., Jomard G., Leroux S., Mancini M., Mazevet S., Oliveira M.J.T., Onida G., Pouillon Y., Rangel T., Rignanese G.-M., Sangalli D., Shaltaf R., Torrent M., Verstraete M.J., Zerah G., Zwanziger J.W., ABINIT: First-principles approach to material and nanosystem properties, 10.1016/j.cpc.2009.07.007
  53. Krüger Daniel, Fuchs Harald, Rousseau Roger, Marx Dominik, Parrinello Michele, Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics, 10.1063/1.1386806
  54. Esaki Leo, New Phenomenon in Narrow Germaniump−nJunctions, 10.1103/physrev.109.603
  55. Resonant Tunneling in Semiconductors, ISBN:9781461367161, 10.1007/978-1-4615-3846-2
  56. Andres R. P., Bein T., Dorogi M., Feng S., Henderson J. I., Kubiak C. P., Mahoney W., Osifchin R. G., Reifenberger R., "Coulomb Staircase" at Room Temperature in a Self-Assembled Molecular Nanostructure, 10.1126/science.272.5266.1323
  57. Collier C. P., Electronically Configurable Molecular-Based Logic Gates, 10.1126/science.285.5426.391
  58. Donhauser Z. J., Conductance Switching in Single Molecules Through Conformational Changes, 10.1126/science.1060294
  59. Dinglasan Jose A. M., Bailey Michael, Park Jong B., Dhirani Al-Amin, Differential Conductance Switching of Planar Tunnel Junctions Mediated by Oxidation/Reduction of Functionally Protected Ferrocene, 10.1021/ja0394176
  60. Getty Stephanie A., Engtrakul Chaiwat, Wang Lixin, Liu Rui, Ke San-Huang, Baranger Harold U., Yang Weitao, Fuhrer Michael S., Sita Lawrence R., Near-perfect conduction through a ferrocene-based molecular wire, 10.1103/physrevb.71.241401
  61. Albrecht Tim, Guckian Adrian, Ulstrup Jens, Vos Johannes G., Transistor-like Behavior of Transition Metal Complexes, 10.1021/nl050818o
  62. Le John D., He Yan, Hoye Thomas R., Mead Curtis C., Kiehl Richard A., Negative differential resistance in a bilayer molecular junction, 10.1063/1.1636520
  63. Salomon Adi, Arad-Yellin Rina, Shanzer Abraham, Karton Amir, Cahen David, Stable Room-Temperature Molecular Negative Differential Resistance Based on Molecule−Electrode Interface Chemistry, 10.1021/ja049584l
  64. Guisinger Nathan P., Greene Mark E., Basu Rajiv, Baluch Andrew S., Hersam Mark C., Room Temperature Negative Differential Resistance through Individual Organic Molecules on Silicon Surfaces, 10.1021/nl0348589
  65. Rakshit Titash, Liang Geng-Chiau, Ghosh Avik W., Datta Supriyo, Silicon-based Molecular Electronics, 10.1021/nl049436t
  66. Wassel Ronald A., Credo Grace M., Fuierer Ryan R., Feldheim Daniel L., Gorman Christopher B., Attenuating Negative Differential Resistance in an Electroactive Self-Assembled Monolayer-Based Junction, 10.1021/ja037651q
  67. Xiao Xiaoyin, Nagahara Larry A., Rawlett Adam M., Tao Nongjian, Electrochemical Gate-Controlled Conductance of Single Oligo(phenylene ethynylene)s, 10.1021/ja050381m
  68. Cai Lintao, Cabassi Marco A., Yoon Heayoung, Cabarcos Orlando M., McGuiness Christine L., Flatt Austen K., Allara David L., Tour James M., Mayer Theresa S., Reversible Bistable Switching in Nanoscale Thiol-Substituted Oligoaniline Molecular Junctions, 10.1021/nl051219k
  69. Heersche H. B., de Groot Z., Folk J. A., van der Zant H. S. J., Romeike C., Wegewijs M. R., Zobbi L., Barreca D., Tondello E., Cornia A., Electron Transport through SingleMn12Molecular Magnets, 10.1103/physrevlett.96.206801
  70. Gaudioso J., Lauhon L. J., Ho W., Vibrationally Mediated Negative Differential Resistance in a Single Molecule, 10.1103/physrevlett.85.1918
  71. Pemmaraju C. D., Rungger I., Sanvito S., Ab initiocalculation of the bias-dependent transport properties ofMn12molecules, 10.1103/physrevb.80.104422
  72. Mentovich Elad D., Kalifa Itshak, Tsukernik Alexander, Caster Ariel, Rosenberg-Shraga Natalie, Marom Hanit, Gozin Michael, Richter Shachar, Multipeak Negative-Differential-Resistance Molecular Device, 10.1002/smll.200700372
  73. Seo Kyoungja, Konchenko Alexander V., Lee Junghyun, Bang Gyeong Sook, Lee Hyoyoung, Electron transport processes in on/off states of a single alkyl-tailed metal complex molecular switch, 10.1039/b912563a
  74. Bandyopadhyay Anirban, Pati Ranjit, Sahu Satyajit, Peper Ferdinand, Fujita Daisuke, Massively parallel computing on an organic molecular layer, 10.1038/nphys1636
Bibliographic reference Morari, C. ; Buimaga-Iarinca, L. ; Rungger, I. ; Sanvito, S. ; Melinte, Sorin ; et. al. Charge and spin transport in single and packed ruthenium-terpyridine molecular devices: Insight from first-principles calculations. In: Scientific Reports, Vol. 6, p. 31856 (2016)
Permanent URL http://hdl.handle.net/2078.1/176438