Control of single-molecule junction conductance of porphyrins via a transition-metal center

Nano Letters

Volumn 14, Issue 9, 2014, Pages 5365-5370

  Liu, Zhen Fei ^a   Wei, Sujun ^b   Yoon, Hongsik ^c   Adak, Olgun ^d   Ponce, Ingrid ^d   Jiang, Yivan ^b   Jang, Woo Dong ^c   Campos, Luis M ^b   Venkataraman, Latha ^d   Neaton, Jeffrey B ^a,e,f  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b Department of Chemistry Columbia University ^*  (United States)

^c Yonsei University   (South Korea)

^d Department of Earth and Environmental Sciences   (United States)

^e UNIVERSITY OF CALIFORNIA   (United States)

^f Kavli Energy Nanosciences Institute at Berkeley   (United States)

Author keywords

density functional theory; nonequilibrium Green's function; Porphyrins and metalloporphyrins; range separated hybrid functional; self energy correction; single molecule junction conductance

Indexed keywords

CALCULATIONS; ELECTRONIC STRUCTURE; EXPERIMENTS; GREEN'S FUNCTION; INTERFACE STATES; IONIZATION OF GASES; MOLECULES; PORPHYRINS; TRANSITION METALS;

HYBRID FUNCTIONAL; METALLO-PORPHYRINS; NON-EQUILIBRIUM GREEN'S FUNCTION; SELF-ENERGY CORRECTIONS; SINGLE-MOLECULE JUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84907870028     PISSN: 15306984     EISSN: 15306992     Source Type: Journal    
DOI: 10.1021/nl5025062     Document Type: Article

References (65)

1. Hasobe, T. J. Phys. Chem. Lett. 2013, 4, 1771
2. Yoon, H.; Lim, J. M.; Gee, H.-C.; Lee, C.-H.; Jeong, Y.-H.; Kim, D.; Jang, W.-D. J. Am. Chem. Soc. 2014, 136, 1672
3. Jeong, Y.-H.; Son, M.; Yoon, H.; Kim, P.; Lee, D.-H.; Kim, D.; Jang, W.-D. Angew. Chem. 2014, 126, 7045-7048
4. Kim, J.-H.; Jeong, Y.-H.; Yoon, H.-J.; Tran, H.; Campos, L.; Jang, W.-D. Chem. Commun. 2014, 10.1039/C4CC05261G
5. The Porphyrin Handbook; Kadish, K.; Guilard, R.; Smith, K. M., Eds.; Academic Press: San Diego, CA, 2002; Phthalocyanines: Spectroscopic and Electrochemical Characterization, Vol. 16.
6. Hagfeldt, A.; Boschloo, G.; Sun, L.; Kloo, L.; Pettersson, H. Chem. Rev. 2010, 110, 6595-6663
7. Scharber, M. C.; Mühlbacher, D.; Koppe, M.; Denk, P.; Waldauf, C.; Heeger, A. J.; Brabec, C. J. Adv. Mater. 2006, 18, 789-794
8. Jiang, J.-X.; Wang, C.; Laybourn, A.; Hasell, T.; Clowes, R.; Khimyak, Y. Z.; Xiao, J.; Higgins, S. J.; Adams, D. J.; Cooper, A. I. Angew. Chem., Int. Ed. 2011, 50, 1072
9. Xu, B. Q.; Tao, N. J. Science 2003, 301, 1221-1223
10. Venkataraman, L.; Klare, J. E.; Nuckolls, C.; Hybertsen, M. S.; Steigerwald, M. L. Nature 2006, 442, 904-907
11. Widawsky, J. R.; Kamenetska, M.; Klare, J.; Nuckolls, C.; Steigerwald, M. L.; Hybertsen, M. S.; Venkataraman, L. Nanotechnology 2009, 20, 434009
12. Reddy, P.; Jang, S. Y.; Segalman, R. A.; Majumdar, A. Science 2007, 315, 1568
13. Sedghi, G.; Garcia-Suarez, V. M.; Esdaile, L. J.; Anderson, H. L.; Lambert, C. J.; Martin, S.; Bethell, D.; Higgins, S. J.; Elliott, M.; Bennett, N.; Macdonald, J. E.; Nichols, R. J. Nat. Nanotechnol. 2011, 6, 517
14. Li, Z.; Borguet, E. J. Am. Chem. Soc. 2012, 134, 63
15. Li, Z.; Smeu, M.; Ratner, M. A.; Borguet, E. J. Phys. Chem. C 2013, 117, 14890
16. Perrin, M. L.; Verzijl, C. J. O.; Martin, C. A.; Shaikh, A. J.; Eelkema, R.; van Esch, J. H.; van Ruitenbeek, J. M.; Thijssen, J. M.; van der Zant, H. S. J.; Dulić, D. Nat. Nanotechnol. 2013, 8, 282-287
17. Widawsky, J. R.; Darancet, P.; Neaton, J. B.; Venkataraman, L. Nano Lett. 2012, 12, 354
18. Ribeiro, F. J.; Lu, W.; Bernholc, J. ACS Nano 2008, 2, 1517
19. Park, J.; Pasupathy, A. N.; Goldsmith, J. I.; Chang, C.; Yaish, Y.; Petta, J. R.; Rinkoski, M.; Sethna, J. P.; na, H. D. A.; McEuen, P. L.; Ralph, D. C. Nature 2002, 722-725
20. Chen, Y.; Prociuk, A.; Perrine, T.; Dunietz, B. D. Phys. Rev. B 2006, 74, 245320
21. Kondo, H.; Kino, H.; Nara, J.; Ohno, T. Appl. Surf. Sci. 2008, 254, 7985-7988
22. Salazar-Salinas, K.; Jauregui, L. A.; Kubli-Garfias, C.; Seminario, J. M. J. Chem. Phys. 2009, 130, 105101
23. Cho, W. J.; Cho, Y.; Min, S. K.; Kim, W. Y.; Kim, K. S. J. Am. Chem. Soc. 2011, 133, 9364-9369
24. Zhao, A.; Li, Q.; Chen, L.; Xiang, H.; Wang, W.; Pan, S.; Wang, B.; Xiao, X.; Yang, J.; Hou, J. G.; Zhu, Q. Science 2005, 309, 1542-1544
25. Schmaus, S.; Bagrets, A.; Nahas, Y.; Yamada, T. K.; Bork, A.; Bowen, M.; Beaurepaire, E.; Evers, F.; Wulfhekel, W. Nat. Nanotechnol. 2011, 6, 185-189
26. Gorjizadeh, N.; Quek, S. Y. Nanotechnology 2013, 24, 415201
27. Park, Y. S.; Widawsky, J. R.; Kamenetska, M.; Steigerwald, M. L.; Hybertsen, M. S.; Nuckolls, C.; Venkataraman, L. J. Am. Chem. Soc. 2009, 131, 10820-10821
28. The porphyrin handbook; Kadish, K. M.; Smith, K. M.; Guilard, R., Eds.; Academic Press: San Diego, CA, 2000; Vol. 3.
29. Khandelwal, S. C.; Roebber, J. L. Chem. Phys. Lett. 1975, 34, 355-359
30. Landauer, R. IBM J. Res. Dev. 1957, 1, 223-231
31. Fisher, D. S.; Lee, P. A. Phys. Rev. B 1981, 23, 6851-6854
32. Meir, Y.; Wingreen, N. S. Phys. Rev. Lett. 1992, 68, 2512-2515
33. Haug, H. J. W.; Jauho, A.-P. Quantum Kinetics in Transport and Optics of Semiconductors, 2 nd ed.; Springer: Berlin, 2007.
34. Di Ventra, M.; Pantelides, S. T.; Lang, N. D. Phys. Rev. Lett. 2000, 84, 979-982
35. Dreizler, R. M.; Gross, E. K. U. Density functional theory: An approach to the quantum many-body problem; Springer-Verlag: Berlin, 1990.
36. Burke, K. J. Chem. Phys. 2012, 136, 150901
37. Becke, A. D. J. Chem. Phys. 2014, 140, 18A301
38. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
40. 1997, 78, 1396. (E)
41. Neaton, J. B.; Hybertsen, M. S.; Louie, S. G. Phys. Rev. Lett. 2006, 97, 216405
42. 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. Nano Lett. 2010, 10, 2470-2474
43. Quek, S. Y.; Venkataraman, L.; Choi, H. J.; Louie, S. G.; Hybertsen, M. S.; Neaton, J. B. Nano Lett. 2007, 7, 3477-3482
44. Lindsay, S. M.; Ratner, M. A. Adv. Mater. 2007, 19, 23
45. Koentopp, M.; Chang, C.; Burke, K.; Car, R. J. Phys.: Condens. Matter 2008, 20, 083203
46. Thygesen, K. S.; Rubio, A. Phys. Rev. B 2008, 77, 115333
47. Quek, S. Y.; Choi, H. J.; Louie, S. G.; Neaton, J. B. Nano Lett. 2009, 9, 3949-3953
48. Darancet, P.; Widawsky, J. R.; Choi, H. J.; Venkataraman, L.; Neaton, J. B. Nano Lett. 2012, 12, 6250-6254
49. Quek, S. Y.; Kamenetska, M.; Steigerwald, M. L.; Choi, H. J.; Louie, S. G.; Hybertsen, M. S.; Neaton, J. B.; Venkataraman, L. Nat. Nanotechnol. 2009, 4, 230-234
50. Svane, A.; Gunnarsson, O. Phys. Rev. Lett. 1990, 65, 1148-1151
51. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048-5079
52. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
53. Liao, M.-S.; Scheiner, S. J. Chem. Phys. 2002, 117, 205-219
54. Marom, N.; Hod, O.; Scuseria, G. E.; Kronik, L. J. Chem. Phys. 2008, 128, 164107
55. Marom, N.; Kronik, L. Appl. Phys. A: Mater. Sci. Process. 2009, 95, 159-163
56. Stein, T.; Eisenberg, H.; Kronik, L.; Baer, R. Phys. Rev. Lett. 2010, 105, 266802
57. Refaely-Abramson, S.; Sharifzadeh, S.; Govind, N.; Autschbach, J.; Neaton, J. B.; Baer, R.; Kronik, L. Phys. Rev. Lett. 2012, 109, 226405
58. Refaely-Abramson, S.; Sharifzadeh, S.; Jain, M.; Baer, R.; Neaton, J. B.; Kronik, L. Phys. Rev. B 2013, 88, 081204
59. Venkataraman, L.; Klare, J. E.; Tam, I. W.; Nuckolls, C.; Hybertsen, M. S.; Steigerwald, M. L. Nano Lett. 2006, 6, 458-462
60. Soler, J. M.; Artacho, E.; Gale, J. D.; Garca, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745
61. Brandbyge, M.; Mozos, J.-L.; Ordejón, P.; Taylor, J.; Stokbro, K. Phys. Rev. B 2002, 65, 165401
62. Paulsson, M.; Brandbyge, M. Phys. Rev. B 2007, 76, 115117
63. Shao, Y. Phys. Chem. Chem. Phys. 2006, 8, 3172
64. Fatemi, V.; Kamenetska, M.; Neaton, J. B.; Venkataraman, L. Nano Lett. 2011, 11, 1988
65. Biller, A.; Tamblyn, I.; Neaton, J. B.; Kronik, L. J. Chem. Phys. 2011, 135, 164706