End-group-induced charge transfer in molecular junctions: Effect on electronic-structure and thermopower

Journal of Physical Chemistry Letters

Volumn 3, Issue 15, 2012, Pages 1962-1967

  Balachandran, Janakiraman ^a   Reddy, Pramod ^a   Dunietz, Barry D ^b   Gavini, Vikram ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

^b KENT STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

END GROUPS; FRONTIER MOLECULAR ORBITALS; FUNCTIONALIZED; GOLD ELECTRODES; HOMO-LUMO ENERGIES; ISOCYANIDES; ISOLATED MOLECULES; MOLECULAR JUNCTION; THERMOELECTRIC PROPERTIES;

CHARGE TRANSFER; CHEMICAL BONDS; CYANIDES; ELECTRODES; ELECTRONEGATIVITY; MOLECULAR ORBITALS; THERMOELECTRIC EQUIPMENT; THERMOELECTRIC POWER;

MOLECULES;

EID: 84864746059     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz300668c     Document Type: Article

References (56)

1. Guisinger, N. P.; Greene, M. E.; Basu, R.; Baluch, A. S.; Hersam, M. C. Room Temperature Negative Differential Resistance through Individual Organic Molecules on Silicon Surfaces Nano Lett. 2004, 4, 55-59
2. Chabinyc, M. L.; Chen, X.; Holmlin, R. E.; Jacobs, H.; Skulason, H.; Frisbie, C. D.; Mujica, V.; Ratner, M. A.; Rampi, M. A.; Whitesides, G. M. Molecular Rectification in a Metal-Insulator-Metal Junction Based on Self-Assembled Monolayers J. Am. Chem. Soc. 2002, 124, 11730-11736
3. Xu, B. Q.; Li, X. L.; Xiao, X. Y.; Sakaguchi, H.; Tao, N. J. Electromechanical and Conductance Switching Properties of Single Oligothiophene Molecules Nano Lett. 2005, 5, 1491-1495
4. Malen, J. A.; Yee, S. K.; Majumdar, A.; Segalman, R. A. Fundamentals of Energy Transport, Energy Conversion, and Thermal Properties in Organic-Inorganic Heterojunctions Chem. Phys. Lett. 2010, 491, 109-122
5. Bergfield, J. P.; Stafford, C. A. Thermoelectric Signatures of Coherent Transport in Single-Molecule Heterojunctions Nano Lett. 2009, 9, 3072-3076
6. Macia, E. DNA-Based Thermoelectric Devices: A Theoretical Prospective Phys. Rev. B 2007, 75, 035130
7. Finch, C. M.; Garcia-Suarez, V. M.; Lambert, C. J. Giant Thermopower and Figure of Merit in Single-Molecule Devices Phys. Rev. B 2009, 79, 033405
8. Xue, Y.; Ratner, M. A. End Group Effect on Electrical Transport through Individual Molecules: A Microscopic Study Phys. Rev. B 2004, 69, 085403
9. Reddy, P.; Jang, S.-Y.; Segalman, R. A.; Majumdar, A. Thermoelectricity in Molecular Junctions Science 2007, 315, 1568-1571
10. Venkataraman, L.; Klare, J.; Nuckolls, C.; Hybertsen, M.; Steigerwald, M. Dependence of Single-Molecule Junction Conductance on Molecular Conformation Nature 2006, 442, 24
11. Nitzan, A.; Ratner, M. A. Electron Transport in Molecular Wire Junctions Science 2003, 300, 1384-1389
12. Tan, A.; Balachandran, J.; Sadat, S.; Gavini, V.; Dunietz, B. D.; Jang, S.-Y.; Reddy, P. Effect of Length and Contact Chemistry on the Electronic Structure and Thermoelectric Properties of Molecular Junctions J. Am. Chem. Soc. 2011, 133, 8838-8841
13. Baheti, K.; Malen, J. A.; Doak, P.; Reddy, P.; Jang, S.-Y.; Tilley, T. D.; Majumdar, A.; Segalman, R. A. Probing the Chemistry of Molecular Heterojunctions using Thermoelectricity Nano Lett. 2008, 8, 715-719
14. Xu, B.; Tao, N. J. Measurement of Single-Molecule Resistance by Repeated Formation of Molecular Junctions Science 2003, 301, 1221-1223
15. Engelkes, V. B.; Beebe, J. M.; Frisbie, C. D. Length-Dependent Transport in Molecular Junctions Based on SAMs of Alkanethiols and Alkanedithiols: Effect of Metal Work Function and Applied Bias on Tunneling Efficiency and Contact Resistance J. Am. Chem. Soc. 2004, 126, 14287-14296
16. Paulsson, M.; Datta, S. Thermoelectric Effect in Molecular Electronics Phys. Rev. B 2003, 67, 241403
17. Tan, A.; Sadat, S.; Reddy, P. Measurement of Thermopower and Current-Voltage Characteristics of Molecular Junctions to Identify Orbital Alignment Appl. Phys. Lett. 2010, 96, 013110
18. Widawsky, J. R.; Darancet, P.; Neaton, J. B.; Venkataraman, L. Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions Nano Lett. 2012, 12, 354-358
19. Malen, J. A.; Doak, P.; Baheti, K.; Tilley, T. D.; Segalman, R. A.; Majumdar, A. Identifying the Length Dependence of Orbital Alignment and Contact Coupling in Molecular Heterojunctions Nano Lett. 2009, 9, 1164-1169
20. Taylor, J.; Guo, H.; Wang, J. Ab Initio Modeling of Quantum Transport Properties of Molecular Electronic Devices Phys. Rev. B 2001, 63, 245407
21. Datta, S. Nanoscale Device Modeling: The Green's Function Method Superlattices Microstruct. 2000, 28, 253-278
22. Xue, Y.; Datta, S.; Ratner, M. A. First-Principles Based Matrix Green's Function Approach to Molecular Electronic Devices: General Formalism Chem. Phys. 2002, 281, 151-170
23. Ke, S.-H.; Yang, W.; Curtarolo, S.; Baranger, H. U. Thermopower of Molecular Junctions: an Ab Initio Study Nano Lett. 2009, 9, 1011-1014
24. Pauly, F.; Viljas, J. K.; Cuevas, J. C. Length-Dependent Conductance and Thermopower in Single-Molecule Junctions of Dithiolated Oligophenylene Derivatives: A Density Functional Study Phys. Rev. B 2008, 78, 035315
25. Quek, S. Y.; Choi, H. J.; Louie, S. G.; Neaton, J. B. Thermopower of Amine-Gold-Linked Aromatic Molecular Junctions from First Principles ACS Nano 2011, 5, 551-557
26. Shao, Y.; Fusti-Molnar, L.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P. Advances in Methods and Algorithms in a Modern Quantum Chemistry program package Phys. Chem. Chem. Phys. 2006, 8, 3172-3191
27. Becke, A. A New Mixing Of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372
28. Becke, A. Density-functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
29. Hay, P.; Wadt, W. Ab initio Effective Core Potentials for Molecular Calculations. Potentials for the Transition Metal Atoms Sc to Hg J. Chem. Phys. 1985, 82, 270
30. Wadt, W.; Hay, P. Ab initio Effective Core Potentials for Molecular Calculations. Potentials for Main Group Elements Na to Bi J. Chem. Phys. 1985, 82, 284
31. Hay, P.; Wadt, W. Ab initio Effective Core Potentials for Molecular Calculations. Potentials for K to Au Including the Outermost Core Orbitals J. Chem. Phys. 1985, 82, 299
32. Xue, Y.; Datta, S.; Ratner, M. Charge Transfer and Band Lineup in Molecular Electronic Devices: A Chemical and Numerical Interpretation J. Chem. Phys. 2001, 115, 4292
33. Xue, Y.; Ratner, M. A. Microscopic Study of Electrical Transport through Individual Molecules With Metallic Contacts. II. Effect of the Interface Structure Phys. Rev. B 2003, 68, 115407
34. Gilman, Y.; Allen, P. B.; Hybertsen, M. S. Density-Functional Study of Adsorption of Isocyanides on a Gold (111) Surface J. Phys. Chem. C 2008, 112, 3314-3320
35. Sancho, M. P. L.; Sancho, J. M. L.; Sancho, J. M. L.; Rubio, J. Highly Convergent Schemes for the Calculation of Bulk and Surface Green Functions J. Phys. F: Met. Phys. 1985, 15, 851
36. Tian, W.; Datta, S.; Hong, S.; Reifenberger, R.; Henderson, J.; Kubiak, C. Conductance Spectra of Molecular Wires J. Chem. Phys. 1998, 109, 2874
37. Reed, A.; Weinhold, F. Natural Bond Orbital Analysis of Near-Hartree-Fock Water Dimer J. Chem. Phys. 1983, 78, 4066
38. Reed, A.; Weinstock, R.; Weinhold, F. Natural Population Analysis J. Chem. Phys. 1985, 83, 735
39. Stadler, R.; Jacobsen, K. W. Fermi Level Alignment in Molecular Nanojunctions and its Relation to Charge Transfer Phys. Rev. B 2006, 74, 161405
40. Peng, G.; Strange, M.; Thygesen, K. S.; Mavrikakis, M. Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignment J. Phys. Chem. C 2009, 113, 20967-20973
41. Ishii, H.; Sugiyama, K.; Ito, E.; Seki, K. Energy Level Alignment and Interfacial Electronic Structures at Organic/Metal and Organic/Organic Interfaces Adv. Mater. 1999, 11, 605-625
42. Vázquez, H.; Dappe, Y.; Ortega, J.; Flores, F. A Unified Model for Metal/Organic Interfaces: Idis, 'Pillow' Effect and Molecular Permanent Dipoles Appl. Surf. Sci. 2007, 254, 378-382
43. Betti, M. G.; Kanjilal, A.; Mariani, C.; Vázquez, H.; Dappe, Y. J.; Ortega, J.; Flores, F. Barrier Formation at Organic Interfaces in a Cu(100)-Benzenethiolate-Pentacene Heterostructure Phys. Rev. Lett. 2008, 100, 027601
44. Léonard, F.; Tersoff, J. Role of Fermi-Level Pinning in Nanotube Schottky Diodes Phys. Rev. Lett. 2000, 84, 4693-4696
45. Crispin, X.; Geskin, V.; Crispin, A.; Cornil, J.; Lazzaroni, R.; Salaneck, W. R.; Bredas, J.-L. Characterization of the Interface Dipole at Organic/Metal Interfaces J. Am. Chem. Soc. 2002, 124, 8131-8141
46. Flores, F.; Ortega, J.; Vazquez, H. Modelling Energy Level Alignment at Organic Interfaces and Density Functional Theory Phys. Chem. Chem. Phys. 2009, 11, 8658-8675
47. Mishchenko, A.; Zotti, L. A.; Vonlanthen, D.; Burkle, M.; Pauly, F.; Cuevas, J. C.; Mayor, M.; Wandlowski, T. Single-Molecule Junctions Based on Nitrile-Terminated Biphenyls: A Promising New Anchoring Group J. Am. Chem. Soc. 2011, 133, 184-187
48. Quek, S. Y.; Venkataraman, L.; Choi, H. J.; Louie, S. G.; Hybertsen, M. S.; Neaton, J. B. Amine-Gold Linked Single-Molecule Circuits: Experiment and Theory Nano Lett. 2007, 7, 3477-3482
49. Quek, S. Y.; Choi, H. J.; Louie, S. G.; Neaton, J. B. Length Dependence of Conductance in Aromatic Single-Molecule Junctions Nano Lett. 2009, 9, 3949-3953
50. Dell'Angela, M.; Kladnik, G.; Cossaro, A.; Verdini, A.; Kamenetska, M.; Tamblyn, I.; Quek, S. Y.; Neaton, J. B.; Cvetko, D.; Morgante, A.; Venkataraman, L. Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance Nano Lett. 2010, 10, 2470-2474
51. Mulliken, R. A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities J. Chem. Phys. 1934, 2, 782
52. Prociuk, A.; Van Kuiken, B.; Dunietz, B. Benchmarking the Performance of Density Functional Theory Based Greens Function Formalism Utilizing Different Self-Energy Models in Calculating Electronic Transmission Through Molecular Systems J. Chem. Phys. 2006, 125, 204717
53. Pauly, F.; Viljas, J. K.; Cuevas, J. C. Length-Dependent Conductance and Thermopower in Single-Molecule Junctions of Dithiolated Oligophenylene Derivatives: A Density Functional Study Phys. Rev. B 2008, 78, 035315
54. Paulsson, M.; Brandbyge, M. Transmission Eigenchannels from Nonequilibrium Green's Functions Phys. Rev. B 2007, 76, 115117
55. Viljas, J. K.; Pauly, F.; Cuevas, J. C. Modeling Elastic and Photoassisted Transport in Organic Molecular Wires: Length Dependence and Current-Voltage Characteristics Phys. Rev. B 2008, 77, 155119
56. Sergueev, N.; Shin, S.; Kaviany, M.; Dunietz, B. Efficiency of Thermoelectric Energy Conversion in Biphenyl-Dithiol Junctions: Effect of Electron-Phonon Interactions Phys. Rev. B 2011, 83, 195415