메뉴 건너뛰기




Volumn 81, Issue 12, 2010, Pages

First-principles study of the dipole layer formation at metal-organic interfaces

Author keywords

[No Author keywords available]

Indexed keywords


EID: 77955127317     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.125403     Document Type: Article
Times cited : (57)

References (143)
  • 6
    • 0032297739 scopus 로고    scopus 로고
    • 10.1002/(SICI)1521-4095(199812)10:17<1431::AID-ADMA1431>3.0.CO;2-4
    • G. Yu, J. Wang, J. McElvain, and A. J. Heeger, Adv. Mater. 10, 1431 (1998). 10.1002/(SICI)1521-4095(199812)10:17<1431::AID-ADMA1431>3.0.CO;2-4
    • (1998) Adv. Mater. , vol.10 , pp. 1431
    • Yu, G.1    Wang, J.2    McElvain, J.3    Heeger, A.J.4
  • 7
    • 33749336982 scopus 로고    scopus 로고
    • Colloquium: Electronic transport in single-crystal organic transistors
    • DOI 10.1103/RevModPhys.78.973
    • M. E. Gershenson, V. Podzorov, and A. F. Morpurgo, Rev. Mod. Phys. 78, 973 (2006). 10.1103/RevModPhys.78.973 (Pubitemid 44496727)
    • (2006) Reviews of Modern Physics , vol.78 , Issue.3 , pp. 973-989
    • Gershenson, M.E.1    Podzorov, V.2    Morpurgo, A.F.3
  • 9
    • 0033137940 scopus 로고    scopus 로고
    • 10.1016/S0379-6779(98)00958-8
    • G. Brocks, Synth. Met. 102, 914 (1999). 10.1016/S0379-6779(98)00958-8
    • (1999) Synth. Met. , vol.102 , pp. 914
    • Brocks, G.1
  • 14
    • 0342955088 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.84.6078
    • R. T. Tung, Phys. Rev. Lett. 84, 6078 (2000). 10.1103/PhysRevLett.84.6078
    • (2000) Phys. Rev. Lett. , vol.84 , pp. 6078
    • Tung, R.T.1
  • 15
    • 0035890648 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.64.205310
    • R. T. Tung, Phys. Rev. B 64, 205310 (2001). 10.1103/PhysRevB.64.205310
    • (2001) Phys. Rev. B , vol.64 , pp. 205310
    • Tung, R.T.1
  • 19
    • 33751238791 scopus 로고    scopus 로고
    • Surface dipoles and work functions of alkylthiolates and fluorinated alkylthiolates on Au(111)
    • DOI 10.1021/jp0642847
    • P. C. Rusu and G. Brocks, J. Phys. Chem. B 110, 22628 (2006). 10.1021/jp0642847 (Pubitemid 44787589)
    • (2006) Journal of Physical Chemistry B , vol.110 , Issue.45 , pp. 22628-22634
    • Rusu, P.C.1    Brocks, G.2
  • 20
    • 34248150838 scopus 로고    scopus 로고
    • Toward control of the metal-organic interfacial electronic structure in molecular electronics: A first-principles study on self-assembled monolayers of π-conjugated molecules on noble metals
    • DOI 10.1021/nl0629106
    • G. Heimel, L. Romaner, E. Zojer, and J.-L. Brédas, Nano Lett. 7, 932 (2007). 10.1021/nl0629106 (Pubitemid 46717736)
    • (2007) Nano Letters , vol.7 , Issue.4 , pp. 932-940
    • Heimel, G.1    Romaner, L.2    Zojer, E.3    Bredas, J.-L.4
  • 21
    • 35349015836 scopus 로고    scopus 로고
    • Dipole formation at interfaces of alkanethiolate self-assembled monolayers and Ag(111)
    • DOI 10.1021/jp073420k
    • P. C. Rusu, G. Giovannetti, and G. Brocks, J. Phys. Chem. C 111, 14448 (2007). 10.1021/jp073420k (Pubitemid 47607459)
    • (2007) Journal of Physical Chemistry C , vol.111 , Issue.39 , pp. 14448-14456
    • Rusu, P.C.1    Giovannetti, G.2    Brocks, G.3
  • 22
    • 0000959967 scopus 로고    scopus 로고
    • Molecular level alignment at organic semiconductor-metal interfaces
    • DOI 10.1063/1.121940, PII S0003695198028319
    • I. G. Hill, A. Rajagopal, and A. Kahn, Appl. Phys. Lett. 73, 662 (1998). 10.1063/1.121940 (Pubitemid 128673876)
    • (1998) Applied Physics Letters , vol.73 , Issue.5 , pp. 662-664
    • Hill, I.G.1    Rajagopal, A.2    Kahn, A.3    Hu, Y.4
  • 23
    • 0011336568 scopus 로고    scopus 로고
    • 10.1002/(SICI)1521-4095(199906)11:8<605::AID-ADMA605>3.0.CO;2-Q
    • H. Ishii, K. Sugiyama, E. Ito, and K. Seki, Adv. Mater. 11, 605 (1999). 10.1002/(SICI)1521-4095(199906)11:8<605::AID-ADMA605>3.0.CO;2-Q
    • (1999) Adv. Mater. , vol.11 , pp. 605
    • Ishii, H.1    Sugiyama, K.2    Ito, E.3    Seki, K.4
  • 24
    • 28844461576 scopus 로고    scopus 로고
    • Optimized hole injection with strong electron acceptors at organic-metal interfaces
    • DOI 10.1103/PhysRevLett.95.237601, 237601
    • N. Koch, S. Duhm, J. P. Rabe, A. Vollmer, and R. L. Johnson, Phys. Rev. Lett. 95, 237601 (2005). 10.1103/PhysRevLett.95.237601 (Pubitemid 41776941)
    • (2005) Physical Review Letters , vol.95 , Issue.23 , pp. 1-4
    • Koch, N.1    Duhm, S.2    Rabe, J.P.3    Vollmer, A.4    Johnson, R.L.5
  • 25
    • 24644453131 scopus 로고    scopus 로고
    • Chemisorption at interfaces between organic semiconductors and metals: Role of the electron affinity
    • DOI 10.1016/j.apsusc.2005.02.022, PII S0169433205002229
    • M. Knupfer and T. Schwieger, Appl. Surf. Sci. 252, 77 (2005). 10.1016/j.apsusc.2005.02.022 (Pubitemid 41282696)
    • (2005) Applied Surface Science , vol.252 , Issue.1 SPEC. ISS. , pp. 77-80
    • Knupfer, M.1    Schwieger, T.2
  • 27
    • 3743067479 scopus 로고
    • 10.1103/PhysRev.138.A1689
    • V. Heine, Phys. Rev. 138, A1689 (1965). 10.1103/PhysRev.138.A1689
    • (1965) Phys. Rev. , vol.138 , pp. 1689
    • Heine, V.1
  • 29
  • 32
    • 34247248247 scopus 로고    scopus 로고
    • Energy level alignment at metal/organic semiconductor interfaces: "Pillow" effect, induced density of interface states, and charge neutrality level
    • DOI 10.1063/1.2717165
    • H. Vázquez, Y. J. Dappe, J. Ortega, and F. Flores, J. Chem. Phys. 126, 144703 (2007). 10.1063/1.2717165 (Pubitemid 46613765)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.14 , pp. 144703
    • Vazquez, H.1    Dappe, Y.J.2    Ortega, J.3    Flores, F.4
  • 36
    • 1542411499 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.69.041403
    • Y. Morikawa, H. Ishii, and K. Seki, Phys. Rev. B 69, 041403 (R) (2004). 10.1103/PhysRevB.69.041403
    • (2004) Phys. Rev. B , vol.69 , pp. 041403
    • Morikawa, Y.1    Ishii, H.2    Seki, K.3
  • 37
    • 29744449346 scopus 로고    scopus 로고
    • Vacuum level alignment at organic/metal junctions: "cushion" effect and the interface dipole
    • DOI 10.1063/1.2151253, 263502
    • G. Witte, S. Lukas, P. S. Bagus, and C. Wöll, Appl. Phys. Lett. 87, 263502 (2005). 10.1063/1.2151253 (Pubitemid 43032066)
    • (2005) Applied Physics Letters , vol.87 , Issue.26 , pp. 1-3
    • Witte, G.1    Lukas, S.2    Bagus, P.S.3    Woll, C.4
  • 41
    • 33750177202 scopus 로고    scopus 로고
    • Electrode-molecular semiconductor contacts: Work-function-dependent hole injection barriers versus Fermi-level pinning
    • DOI 10.1063/1.2364166
    • N. Koch and A. Vollmer, Appl. Phys. Lett. 89, 162107 (2006). 10.1063/1.2364166 (Pubitemid 44601686)
    • (2006) Applied Physics Letters , vol.89 , Issue.16 , pp. 162107
    • Koch, N.1    Vollmer, A.2
  • 42
    • 34447580226 scopus 로고    scopus 로고
    • 10.1002/cphc.200700177
    • N. Koch, ChemPhysChem 8, 1438 (2007). 10.1002/cphc.200700177
    • (2007) ChemPhysChem , vol.8 , pp. 1438
    • Koch, N.1
  • 47
    • 0031232824 scopus 로고    scopus 로고
    • 10.1021/cr941014o
    • S. R. Forrest, Chem. Rev. 97, 1793 (1997). 10.1021/cr941014o
    • (1997) Chem. Rev. , vol.97 , pp. 1793
    • Forrest, S.R.1
  • 49
    • 0142124361 scopus 로고    scopus 로고
    • Understanding and tuning the epitaxy of large aromatic adsorbates by molecular design
    • DOI 10.1038/nature01901
    • M. Eremtchenko, J. A. Schaefer, and F. S. Tautz, Nature (London) 425, 602 (2003). 10.1038/nature01901 (Pubitemid 37287577)
    • (2003) Nature , vol.425 , Issue.6958 , pp. 602-605
    • Eremtchenko, M.1    Schaefer, J.A.2    Tautz, F.S.3
  • 54
    • 33751120145 scopus 로고    scopus 로고
    • Free-electron-like dispersion in an organic monolayer film on a metal substrate
    • DOI 10.1038/nature05270, PII NATURE05270
    • R. Temirov, S. Soubatch, A. Luican, and F. S. Tautz, Nature (London) 444, 350 (2006). 10.1038/nature05270 (Pubitemid 44764107)
    • (2006) Nature , vol.444 , Issue.7117 , pp. 350-353
    • Temirov, R.1    Soubatch, S.2    Luican, A.3    Tautz, F.S.4
  • 60
  • 61
    • 0000907411 scopus 로고    scopus 로고
    • 6/Cu 111 system: Energetics, femtosecond dynamics, and adsorption morphology
    • DOI 10.1063/1.477468, PII S0021960698703447
    • D. Velic, A. Hotzel, M. Wolf, and G. Ertl, J. Chem. Phys. 109, 9155 (1998). 10.1063/1.477468 (Pubitemid 128672495)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.20 , pp. 9155-9165
    • Velic, D.1    Hotzel, A.2    Wolf, M.3    Ertl, G.4
  • 67
    • 10644250257 scopus 로고
    • 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 68
    • 0042113153 scopus 로고
    • 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 69
    • 26144450583 scopus 로고
    • 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 72
    • 12844286241 scopus 로고
    • 10.1103/PhysRevB.47.558
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 73
  • 74
    • 0011236321 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 75
    • 25744460922 scopus 로고
    • 10.1103/PhysRevB.50.17953
    • P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 77
  • 82
    • 4243553426 scopus 로고
    • 10.1103/PhysRevA.38.3098
    • A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 83
  • 84
    • 33745745528 scopus 로고    scopus 로고
    • Electron affinities of polycyclic aromatic hydrocarbons by means of B3LYP/6-31+G* calculations
    • DOI 10.1021/jp0605911
    • A. Modelli, L. Mussoni, and D. Fabbri, J. Phys. Chem. A 110, 6482 (2006). 10.1021/jp0605911 (Pubitemid 44020301)
    • (2006) Journal of Physical Chemistry A , vol.110 , Issue.20 , pp. 6482-6486
    • Modelli, A.1    Mussoni, L.2    Fabbri, D.3
  • 87
    • 0000799371 scopus 로고
    • 10.1088/0022-3719/15/10/029
    • M. Chelvayohan and C. H. B. Mee, J. Phys. C 15, 2305 (1982). 10.1088/0022-3719/15/10/029
    • (1982) J. Phys. C , vol.15 , pp. 2305
    • Chelvayohan, M.1    Mee, C.H.B.2
  • 91
    • 33749454599 scopus 로고
    • 10.1103/PhysRev.54.753
    • P. A. Anderson, Phys. Rev. 54, 753 (1938). 10.1103/PhysRev.54.753
    • (1938) Phys. Rev. , vol.54 , pp. 753
    • Anderson, P.A.1
  • 92
    • 0017556846 scopus 로고
    • Work function of the elements and its periodicity
    • DOI 10.1063/1.323539
    • H. B. Michaelson, J. Appl. Phys. 48, 4729 (1977). 10.1063/1.323539 (Pubitemid 8557760)
    • (1977) Journal of Applied Physics , vol.48 , Issue.11 , pp. 4729-4733
    • Michaelson Herbert, B.1
  • 94
    • 27944499327 scopus 로고    scopus 로고
    • A density functional theory study of adsorbate-induced work function change and binding energy: Olefins on Ag(111)
    • DOI 10.1080/00268970412331333609
    • M. L. Bocquet, A. M. Rappe, and H. L. Dai, Mol. Phys. 103, 883 (2005). 10.1080/00268970412331333609 (Pubitemid 41673129)
    • (2005) Molecular Physics , vol.103 , Issue.6-8 , pp. 883-890
    • Bocquet, M.-L.1    Rappe, A.M.2    Dai, H.-L.3
  • 96
    • 0035803396 scopus 로고    scopus 로고
    • Bulk and surface properties of hexagonal-close-packed Be and Mg
    • DOI 10.1088/0953-8984/13/48/303, PII S0953898401269537
    • E. Wachowicz and A. Kiejna, J. Phys.: Condens. Matter 13, 10767 (2001). 10.1088/0953-8984/13/48/303 (Pubitemid 33147379)
    • (2001) Journal of Physics Condensed Matter , vol.13 , Issue.48 , pp. 10767-10776
    • Wachowicz, E.1    Kiejna, A.2
  • 106
    • 33750194559 scopus 로고    scopus 로고
    • High resolution photoemission spectroscopy: Evidence for strong chemical interaction between Mg and 3,4,9,10-perylene-tetracarboxylic dianhydride
    • DOI 10.1063/1.2356305
    • G. Gavrila, D. R. T. Zahn, and W. Braun, Appl. Phys. Lett. 89, 162102 (2006). 10.1063/1.2356305 (Pubitemid 44601681)
    • (2006) Applied Physics Letters , vol.89 , Issue.16 , pp. 162102
    • Gavrila, G.1    Zahn, D.R.T.2    Braun, W.3
  • 111
    • 33846341484 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.75.045402
    • K. Lee, J. Yu, and Y. Morikawa, Phys. Rev. B 75, 045402 (2007). 10.1103/PhysRevB.75.045402
    • (2007) Phys. Rev. B , vol.75 , pp. 045402
    • Lee, K.1    Yu, J.2    Morikawa, Y.3
  • 117
    • 58149512234 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.101.266106
    • M. Rohlfing and T. Bredow, Phys. Rev. Lett. 101, 266106 (2008). 10.1103/PhysRevLett.101.266106
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 266106
    • Rohlfing, M.1    Bredow, T.2
  • 120
    • 0001573884 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.55.6816
    • G. Brocks, Phys. Rev. B 55, 6816 (1997). 10.1103/PhysRevB.55.6816
    • (1997) Phys. Rev. B , vol.55 , pp. 6816
    • Brocks, G.1
  • 121
    • 77955135013 scopus 로고    scopus 로고
    • Ph.D. thesis Universidad Autonoma de Madrid
    • H. Vázquez, Ph.D. thesis, Universidad Autonoma de Madrid, 2006.
    • (2006)
    • Vázquez, H.1
  • 123
    • 0036470325 scopus 로고    scopus 로고
    • Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials
    • DOI 10.1063/1.1430255
    • D. P. Chong, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 116, 1760 (2002). 10.1063/1.1430255 (Pubitemid 34159892)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.5 , pp. 1760-1772
    • Chong, D.P.1    Gritsenko, O.V.2    Baerends, E.J.3
  • 125
    • 0037042636 scopus 로고    scopus 로고
    • On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies
    • DOI 10.1063/1.1476007
    • M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 116, 9591 (2002). 10.1063/1.1476007 (Pubitemid 34690609)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.22 , pp. 9591-9601
    • Gruning, M.1    Gritsenko, O.V.2    Van Gisbergen, S.J.A.3    Jan Baerends, E.4
  • 129
    • 0000058492 scopus 로고
    • 10.1103/PhysRevB.18.7165
    • J. F. Janak, Phys. Rev. B 18, 7165 (1978). 10.1103/PhysRevB.18.7165
    • (1978) Phys. Rev. B , vol.18 , pp. 7165
    • Janak, J.F.1
  • 131
    • 77955125520 scopus 로고    scopus 로고
    • Note that the total energy of a molecular ion with N additional electrons, can be written as Etot (N) = Etot (0) + ε0 N+ 1 2 U N2
    • Note that the total energy of a molecular ion with N additional electrons, can be written as E tot (N) = E tot (0) + ε 0 N + 1 2 U N 2.
  • 133
    • 77955139607 scopus 로고    scopus 로고
    • -. Writing the total energy as in Ref. then leads to Eq..
    • -. Writing the total energy as in Ref. then leads to Eq..
  • 135
    • 0003752338 scopus 로고
    • Cambridge University Press, Cambridge
    • A. Zangwill, Physics at Surfaces (Cambridge University Press, Cambridge, 1988).
    • (1988) Physics at Surfaces
    • Zangwill, A.1
  • 136
    • 34147163521 scopus 로고    scopus 로고
    • Molecular orbital shift of perylenetetracarboxylic-dianhydride on gold
    • DOI 10.1016/j.cplett.2007.03.001, PII S0009261407002771
    • J. Kröger, H. Jensen, R. Berndt, R. Rurali, and N. Lorente, Chem. Phys. Lett. 438, 249 (2007). 10.1016/j.cplett.2007.03.001 (Pubitemid 46566438)
    • (2007) Chemical Physics Letters , vol.438 , Issue.4-6 , pp. 249-253
    • Kroger, J.1    Jensen, H.2    Berndt, R.3    Rurali, R.4    Lorente, N.5
  • 137
    • 0001597428 scopus 로고
    • 10.1103/PhysRevLett.52.465
    • J. Tersoff, Phys. Rev. Lett. 52, 465 (1984). 10.1103/PhysRevLett.52.465
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 465
    • Tersoff, J.1
  • 138
    • 26744453610 scopus 로고
    • 10.1103/PhysRevB.32.6968
    • J. Tersoff, Phys. Rev. B 32, 6968 (1985). 10.1103/PhysRevB.32.6968
    • (1985) Phys. Rev. B , vol.32 , pp. 6968
    • Tersoff, J.1
  • 139
    • 0001066224 scopus 로고
    • 10.1103/PhysRevB.13.2461
    • S. G. Louie and M. L. Cohen, Phys. Rev. B 13, 2461 (1976). 10.1103/PhysRevB.13.2461
    • (1976) Phys. Rev. B , vol.13 , pp. 2461
    • Louie, S.G.1    Cohen, M.L.2
  • 140
  • 142
    • 77955168782 scopus 로고    scopus 로고
    • Any scheme to divide a charge distribution over subsystems has an element of arbitrariness. Consequently the absolute numbers obtained for (partial) charges differ from scheme to scheme. The relative numbers obtained for different, but similar, systems, however, give a good indication of the trend. The scheme we use here follows naturally from the charge-density difference
    • Any scheme to divide a charge distribution over subsystems has an element of arbitrariness. Consequently the absolute numbers obtained for (partial) charges differ from scheme to scheme. The relative numbers obtained for different, but similar, systems, however, give a good indication of the trend. The scheme we use here follows naturally from the charge-density difference.
  • 143
    • 77955141616 scopus 로고    scopus 로고
    • In the integer charge-transfer (ICT) model, N is restricted to an integer (Refs.). In that case one needs to invoke a mixture of charged and uncharged molecules to interpret work-function pinning, Ref., which may lead to a nonuniformly charged organic layer. The ICT model is developed for organic layers that are separated from the metal by a tunnel barrier. In the cases discussed in this paper, the organic layer is in close contact with the metal and partial occupations can be achieved by hybridization of the molecular and the metal states
    • In the integer charge-transfer (ICT) model, N is restricted to an integer (Refs.). In that case one needs to invoke a mixture of charged and uncharged molecules to interpret work-function pinning, Ref., which may lead to a nonuniformly charged organic layer. The ICT model is developed for organic layers that are separated from the metal by a tunnel barrier. In the cases discussed in this paper, the organic layer is in close contact with the metal and partial occupations can be achieved by hybridization of the molecular and the metal states.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.