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Many-body correlations and coupling in benzene-dithiol junctions

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Rangel, T. [UCL] Ferretti, A. [CNR, Istituto Nanoscienze, Modena, Italy] Olevano, Valério [Université Grenoble Alpes, Grenoble, France] Rignanese, Gian-Marco [UCL]

Most theoretical studies of nanoscale transport in molecular junctions rely on the combination of the Landauer formalism with Kohn-Sham density functional theory (DFT) using standard local and semilocal functionals to approximate exchange and correlation effects. In many cases, the resulting conductance is overestimated with respect to experiments. Recent works have demonstrated that this discrepancy may be reduced when including many-body corrections on top of DFT. Here we study benzene-dithiol (BDT) gold junctions and analyze the effect of many-body perturbation theory (MBPT) on the calculation of the conductance with respect to different bonding geometries. We find that the many-body corrections to the conductance strongly depend on the metal-molecule coupling strength. In the BDT junction with the lowest coupling, many-body corrections reduce the overestimation on the conductance to a factor 2, improving the agreement with experiments. In contrast, in the strongest coupling cases, many-body corrections on the conductance are found to be sensibly smaller and standard DFT reveals a valid approach.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2017
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 95, no.11, p. 115137 (21/03/2017)
Peer reviewed yes
Publisher American institute of physics
issn 1098-0121
e-issn 1550-235X
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
Links
  1. Venkataraman Latha, Klare Jennifer E., Nuckolls Colin, Hybertsen Mark S., Steigerwald Michael L., Dependence of single-molecule junction conductance on molecular conformation, 10.1038/nature05037
  2. Di Ventra Massimiliano, Electrical Transport in Nanoscale Systems, ISBN:9780511755606, 10.1017/cbo9780511755606
  3. Nardelli Marco Buongiorno, Electronic transport in extended systems: Application to carbon nanotubes, 10.1103/physrevb.60.7828
  4. Joon Choi Hyoung, Ihm Jisoon, Ab initiopseudopotential method for the calculation of conductance in quantum wires, 10.1103/physrevb.59.2267
  5. Di Ventra M., Pantelides S. T., Lang N. D., First-Principles Calculation of Transport Properties of a Molecular Device, 10.1103/physrevlett.84.979
  6. Brandbyge Mads, Mozos José-Luis, Ordejón Pablo, Taylor Jeremy, Stokbro Kurt, Density-functional method for nonequilibrium electron transport, 10.1103/physrevb.65.165401
  7. Onida Giovanni, Reining Lucia, Rubio Angel, Electronic excitations: density-functional versus many-body Green’s-function approaches, 10.1103/revmodphys.74.601
  8. Gatti Matteo, Bruneval Fabien, Olevano Valerio, Reining Lucia, Understanding Correlations in Vanadium Dioxide from First Principles, 10.1103/physrevlett.99.266402
  9. Lindsay S. M., Ratner M. A., Molecular Transport Junctions: Clearing Mists, 10.1002/adma.200601140
  10. Di Ventra Massimiliano, Comment on “Molecular Transport Junctions: Clearing Mists”, 10.1002/adma.200800868
  11. Mera H., Kaasbjerg K., Niquet Y. M., Stefanucci G., Assessing the accuracy of Kohn-Sham conductances using the Friedel sum rule, 10.1103/physrevb.81.035110
  12. Sai Na, Zwolak Michael, Vignale Giovanni, Di Ventra Massimiliano, Dynamical Corrections to the DFT-LDA Electron Conductance in Nanoscale Systems, 10.1103/physrevlett.94.186810
  13. Kurth S., Stefanucci G., Almbladh C.-O., Rubio A., Gross E. K. U., Time-dependent quantum transport: A practical scheme using density functional theory, 10.1103/physrevb.72.035308
  14. Vignale Giovanni, Di Ventra Massimiliano, Incompleteness of the Landauer formula for electronic transport, 10.1103/physrevb.79.014201
  15. Koentopp Max, Burke Kieron, Evers Ferdinand, Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula, 10.1103/physrevb.73.121403
  16. Ferretti Andrea, Mallia Giuseppe, Martin-Samos Layla, Bussi Giovanni, Ruini Alice, Montanari Barbara, Harrison Nicholas M., Ab initiocomplex band structure of conjugated polymers: Effects of hydrid density functional theory andGWschemes, 10.1103/physrevb.85.235105
  17. Biller Ariel, Tamblyn Isaac, Neaton Jeffrey B., Kronik Leeor, Electronic level alignment at a metal-molecule interface from a short-range hybrid functional, 10.1063/1.3655357
  18. Tamblyn Isaac, Refaely-Abramson Sivan, Neaton Jeffrey B., Kronik Leeor, Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional, 10.1021/jz5010939
  19. Egger David A., Liu Zhen-Fei, Neaton Jeffrey B., Kronik Leeor, Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory, 10.1021/nl504863r
  20. Cococcioni Matteo, de Gironcoli Stefano, Linear response approach to the calculation of the effective interaction parameters in theLDA+Umethod, 10.1103/physrevb.71.035105
  21. Himmetoglu Burak, Floris Andrea, de Gironcoli Stefano, Cococcioni Matteo, Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems, 10.1002/qua.24521
  22. Calzolari Arrigo, Ferretti Andrea, Nardelli Marco Buongiorno, Ab initiocorrelation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices, 10.1088/0957-4484/18/42/424013
  23. Sclauzero Gabriele, Dal Corso Andrea, EfficientDFT+Ucalculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity, 10.1103/physrevb.87.085108
  24. Timoshevskii Vladimir, Hu Yibin, Marcotte Étienne, Guo Hong, Quantum transport modeling of the symmetric Fe/FeO0.5/MgO magnetic tunnel junction: the effects of correlations in the buffer layer, 10.1088/0953-8984/26/1/015002
  25. Toher C., Sanvito S., Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions, 10.1103/physrevb.77.155402
  26. Filippetti A., Pemmaraju C. D., Sanvito S., Delugas P., Puggioni D., Fiorentini Vincenzo, Variational pseudo-self-interaction-corrected density functional approach to theab initiodescription of correlated solids and molecules, 10.1103/physrevb.84.195127
  27. Dabo Ismaila, Ferretti Andrea, Park Cheol-Hwan, Poilvert Nicolas, Li Yanli, Cococcioni Matteo, Marzari Nicola, Donor and acceptor levels of organic photovoltaic compounds from first principles, 10.1039/c2cp43491a
  28. Nguyen Ngoc Linh, Borghi Giovanni, Ferretti Andrea, Dabo Ismaila, Marzari Nicola, First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals, 10.1103/physrevlett.114.166405
  29. Quek Su Ying, Venkataraman Latha, Choi Hyoung Joon, Louie Steven G., Hybertsen Mark S., Neaton J. B., Amine−Gold Linked Single-Molecule Circuits:  Experiment and Theory, 10.1021/nl072058i
  30. Mowbray D. J., Jones G., Thygesen K. S., Influence of functional groups on charge transport in molecular junctions, 10.1063/1.2894544
  31. Quek Su Ying, Choi Hyoung Joon, Louie Steven G., Neaton J. B., Length Dependence of Conductance in Aromatic Single-Molecule Junctions, 10.1021/nl9021336
  32. Quek Su Ying, Kamenetska Maria, Steigerwald Michael L., Choi Hyoung Joon, Louie Steven G., Hybertsen Mark S., Neaton J. B., Venkataraman Latha, Mechanically controlled binary conductance switching of a single-molecule junction, 10.1038/nnano.2009.10
  33. Widawsky Jonathan R., Darancet Pierre, Neaton Jeffrey B., Venkataraman Latha, Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions, 10.1021/nl203634m
  34. Hedin Lars, New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, 10.1103/physrev.139.a796
  35. Darancet Pierre, Ferretti Andrea, Mayou Didier, Olevano Valerio, Ab initioGWelectron-electron interaction effects in quantum transport, 10.1103/physrevb.75.075102
  36. Thygesen Kristian S., Rubio Angel, ConservingGWscheme for nonequilibrium quantum transport in molecular contacts, 10.1103/physrevb.77.115333
  37. Rangel T., Ferretti A., Trevisanutto P. E., Olevano V., Rignanese G.-M., Transport properties of molecular junctions from many-body perturbation theory, 10.1103/physrevb.84.045426
  38. Strange M., Rostgaard C., Häkkinen H., Thygesen K. S., Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions, 10.1103/physrevb.83.115108
  39. Jin Chengjun, Thygesen Kristian S., Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment, 10.1103/physrevb.89.041102
  40. Sellers Harrell, Ulman Abraham, Shnidman Yitzhak, Eilers James E., Structure and binding of alkanethiolates on gold and silver surfaces: implications for self-assembled monolayers, 10.1021/ja00074a004
  41. Häkkinen H., Barnett R. N., Landman U., Electronic Structure of PassivatedAu38(SCH3)24Nanocrystal, 10.1103/physrevlett.82.3264
  42. Grönbeck Henrik, Curioni Alessandro, Andreoni Wanda, Thiols and Disulfides on the Au(111) Surface:  The Headgroup−Gold Interaction, 10.1021/ja993622x
  43. Hayashi Tomohiro, Morikawa Yoshitada, Nozoye Hisakazu, Adsorption state of dimethyl disulfide on Au(111): Evidence for adsorption as thiolate at the bridge site, 10.1063/1.1360245
  44. 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
  45. Yourdshahyan Y., Zhang H. K., Rappe A. M., n-alkyl thiol head-group interactions with the Au(111) surface, 10.1103/physrevb.63.081405
  46. Ning Jing, Li Rui, Shen Xin, Qian Zekan, Hou Shimin, Rocha A R, Sanvito S, First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction, 10.1088/0957-4484/18/34/345203
  47. Zhou Jian-Ge, Hagelberg Frank, Do Methanethiol Adsorbates on the Au(111) Surface Dissociate?, 10.1103/physrevlett.97.045505
  48. Demir Firuz, Kirczenow George, Identification of the atomic scale structures of the gold-thiol interfaces of molecular nanowires by inelastic tunneling spectroscopy, 10.1063/1.3671455
  49. 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
  50. Tomfohr John, Sankey Otto F., Theoretical analysis of electron transport through organic molecules, 10.1063/1.1625911
  51. Müller K.-H., Effect of the atomic configuration of gold electrodes on the electrical conduction of alkanedithiol molecules, 10.1103/physrevb.73.045403
  52. Ning Zhan-Yu, Qiao Jing-Si, Ji Wei, Guo Hong, Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions, 10.1007/s11467-014-0453-x
  53. Perdew John P., Parr Robert G., Levy Mel, Balduz Jose L., Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy, 10.1103/physrevlett.49.1691
  54. Stefanucci G., Kurth S., Towards a Description of the Kondo Effect Using Time-Dependent Density-Functional Theory, 10.1103/physrevlett.107.216401
  55. Bergfield Justin P., Liu Zhen-Fei, Burke Kieron, Stafford Charles A., Bethe Ansatz Approach to the Kondo Effect within Density-Functional Theory, 10.1103/physrevlett.108.066801
  56. Tröster Philipp, Schmitteckert Peter, Evers Ferdinand, Transport calculations based on density functional theory, Friedel's sum rule, and the Kondo effect, 10.1103/physrevb.85.115409
  57. Almbladh C.-O., von Barth U., Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues, 10.1103/physrevb.31.3231
  58. Chong D. P., Gritsenko O. V., Baerends E. J., Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials, 10.1063/1.1430255
  59. Holm B., von Barth U., Fully self-consistentGWself-energy of the electron gas, 10.1103/physrevb.57.2108
  60. Hybertsen Mark S., Louie Steven G., Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, 10.1103/physrevb.34.5390
  61. Li Je-Luen, Rignanese G.-M., Chang Eric K., Blase Xavier, Louie Steven G., GWstudy of the metal-insulator transition of bcc hydrogen, 10.1103/physrevb.66.035102
  62. Kaplan F., Weigend F., Evers F., van Setten M. J., Off-Diagonal Self-Energy Terms and Partially Self-Consistency inGWCalculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials, 10.1021/acs.jctc.5b00394
  63. 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
  64. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  65. Rangel T., Kecik D., Trevisanutto P. E., Rignanese G.-M., Van Swygenhoven H., Olevano V., Band structure of gold from many-body perturbation theory, 10.1103/physrevb.86.125125
  66. Hamann D. R., Vanderbilt David, Maximally localized Wannier functions for GW quasiparticles, 10.1103/physrevb.79.045109
  67. Xiao, Xu, Tao Nongjian J., Measurement of Single Molecule Conductance:  Benzenedithiol and Benzenedimethanethiol, 10.1021/nl035000m
  68. Horiguchi K, Tsutsui M, Kurokawa S, Sakai A, Electron transmission characteristics of Au/1,4-benzenedithiol/Au junctions, 10.1088/0957-4484/20/2/025204
  69. Thygesen K.S., Jacobsen K.W., Molecular transport calculations with Wannier functions, 10.1016/j.chemphys.2005.05.032
  70. Reed M. A., Conductance of a Molecular Junction, 10.1126/science.278.5336.252
  71. Bruot Christopher, Hihath Joshua, Tao Nongjian, Mechanically controlled molecular orbital alignment in single molecule junctions, 10.1038/nnano.2011.212
  72. Kim Youngsang, Pietsch Torsten, Erbe Artur, Belzig Wolfgang, Scheer Elke, Benzenedithiol: A Broad-Range Single-Channel Molecular Conductor, 10.1021/nl201777m
  73. Ulrich Jochen, Esrail Donna, Pontius William, Venkataraman Latha, Millar David, Doerrer Linda H., Variability of Conductance in Molecular Junctions, 10.1021/jp056455y
  74. Botti Silvana, Vast Nathalie, Reining Lucia, Olevano Valerio, Andreani Lucio Claudio, Ab InitioCalculations of the Anisotropic Dielectric Tensor ofGaAs/AlAsSuperlattices, 10.1103/physrevlett.89.216803
Bibliographic reference Rangel, T. ; Ferretti, A. ; Olevano, Valério ; Rignanese, Gian-Marco. Many-body correlations and coupling in benzene-dithiol junctions. In: Physical review. B, Condensed matter and materials physics, Vol. 95, no.11, p. 115137 (21/03/2017)
Permanent URL http://hdl.handle.net/2078.1/183754