Organic/inorganic hybrid materials: Challenges for ab initio methodology

Accounts of Chemical Research

Volumn 47, Issue 11, 2014, Pages 3225-3232

  Draxl, Claudia ^a   Nabok, Dmitrii ^a   Hannewald, Karsten ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84911070437     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar500096q     Document Type: Article

References (61)

1. Rand, B. P.; Burk, D. P.; Forrest, S. R. Offset energies at organic semiconductor heterojunctions and their influence on the open-circuit voltage of thin-film solar cells Phys. Rev. B 2007, 75 115327
2. Hummer, K.; Puschnig, P.; Ambrosch-Draxl, C. Ab initio study of anthracene under high pressure Phys. Rev. B 2003, 67 184105
3. Nabok, D.; Puschnig, P.; Ambrosch-Draxl, C.; Werzer, O.; Resel, R. Crystal and electronic structures of pentacene thin films from grazing-incidence x-ray diffraction and first-principles calculations Phys. Rev. B 2007, 76 235322
4. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals density functional for general geometries Phys. Rev. Lett. 2004, 92 246401
5. Nabok, D.; Puschnig, P.; Ambrosch-Draxl, C. noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique Comput. Phys. Commun. 2011, 182, 1657-1662
6. Nabok, D.; Puschnig, P.; Ambrosch-Draxl, C. Cohesive and surface energies of π-conjugated organic molecular crystals Phys. Rev. B 2008, 77 245316
7. Lu, D.; Li, Y.; Rocca, D.; Galli, G. Ab initio calculation of van der Waals bonded molecular crystals Phys. Rev. Lett. 2009, 102 206411
8. Harl, J.; Kresse, G. Accurate bulk properties from approximate many-body techniques Phys. Rev. Lett. 2009, 103 056401
9. Rohlfing, M.; Bredow, T. Binding energy of adsorbates on a noble-metal surface: Exchange and correlation effects Phys. Rev. Lett. 2008, 101 266106
10. Schimka, L.; Harl, J.; Stroppa, A.; Grüneis, A.; Marsman, A.; Mittendorfer, F.; Kresse, G. Accurate surface and adsorption energies from many-body perturbation theory Nat. Mater. 2010, 9, 741-744
11. Ruiz, V. G.; Liu, W.; Zojer, E.; Scheffler, M.; Tkatchenko, A. Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic/organic systems Phys. Rev. Lett. 2012, 108 146103
12. Tkatchenko, A.; Romaner, L.; Hofmann, O. T.; Zojer, E.; Ambrosch-Draxl, C.; Scheffler, M. Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces MRS Bull. 2010, 35, 435-442
13. Körzdörfer, T.; Kümmel, S.; Marom, N.; Kronik, L. When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors Phys. Rev. B 2009, 79 201205
14. Hedin, L. New method for calculating the one-particle Green's function with application to the electron-gas problem Phys. Rev. 1964, 139, A796-A823
15. Perdew, J. P.; Levy, M. Physical content of the exact Kohn-Sham orbital energies: Band gaps and derivative discontinuities Phys. Rev. Lett. 1983, 51, 1884-1887
16. Sham, L. J.; Schlüter, M. Density-functional theory of the energy gap Phys. Rev. Lett. 1983, 51, 1888-1891
17. Sini, G.; Sears, J. S.; Bredas, J.-L. Evaluating the performance of DFT functionals in assessing the interaction energy and ground-state charge transfer of donor/acceptor complexes: Tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) as a model case J. Chem. Theor. Comput. 2011, 7, 602-609
18. Fuchs, F.; Furthmüller, J.; Bechstedt, F.; Shishkin, M.; Kresse, G. GW calculations starting from generalized Kohn-Sham schemes Phys. Rev. B 2007, 76 115109
19. 0 demonstrated for molecules Phys. Rev. B 2012, 86 041110
20. Atalla, V.; Yoon, M.; Caruso, F.; Rinke, P.; Scheffler, M. Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach Phys. Rev. B 2013, 88 165122
21. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Challenges for density functional theory Chem. Rev. 2012, 112, 289-320
22. Onida, G.; Reining, L.; Rubio, A. Electronic excitations: Density-functional versus many-body Green's-function approaches Rev. Mod. Phys. 2002, 74, 601-659
23. Scheidemantel, T. J.; Ambrosch-Draxl, C.; Thonhauser, T.; Badding, J. V.; Sofo, J. O. Transport properties from first principles calculations Phys. Rev. B 2003, 68 125210
24. Xu, B.; Verstraete, M. J. First principles study of transport properties in Os and OsSi Phys. Rev. B 2013, 87 134302
25. Nitzan, A. Electron transmission through molecules and molecular interfaces Annu. Rev. Phys. Chem. 2001, 52, 681-750
26. Lindsay, S. M.; Ratner, M. A. Molecular transport junctions: Clearing mist Adv. Mater. 2007, 19, 23-31
27. Coropceanu, V.; Cornil, J.; da Silva Filho, D. A.; Olivier, Y.; Silbey, R.; Brédas, J.-L. Charge transport in organic semiconductors Chem. Rev. 2007, 107, 926-952
28. Ortmann, F.; Bechstedt, F.; Hannewald, K. Charge transport in organic crystals: Theory and modelling Phys. Status Solidi B 2011, 248, 511-525
29. Fratini, S.; Ciuchi, C. Dynamical mean-field theory of transport of small polarons Phys. Rev. Lett. 2003, 91 256403
30. Hannewald, K.; Bobbert, P. A. Anisotropy effects in phonon-assisted charge-carrier transport in organic molecular crystals Phys. Rev. B 2004, 69 075212
31. Troisi, A.; Orlandi, G. Charge-transport regime of crystalline organic semiconductors: Diffusion limited by thermal off-diagonal electronic disorder Phys. Rev. Lett. 2006, 96 086601
32. Ortmann, F.; Bechstedt, F.; Hannewald, K. Theory of charge transport in organic crystals: Beyond Holstein's small-polaron model Phys. Rev. B 2009, 79 235206
33. Hannewald, K.; Bobbert, P. A. Ab initio theory of charge-carrier transport in ultrapure organic crystals Appl. Phys. Lett. 2004, 85, 1535-1537
34. Ortmann, F.; Hannewald, K.; Bechstedt, F. Ab initio description and visualization of charge transport in durene crystals Appl. Phys. Lett. 2008, 93 222105
35. Ortmann, F.; Bechstedt, F.; Hannewald, K. Charge transport in organic crystals: Interplay of band transport, hopping and electron-phonon scattering New J. Phys. 2010, 12 023011
36. Cardona, M.; Thewalt, M. L. W. Isotope effects on the optical spectra of semiconductors Rev. Mod. Phys. 2005, 77, 1173-1224
37. Eiguren, A.; Ambrosch-Draxl, C. Complex quasiparticle band structure induced by electron-phonon interaction: Band splitting in the 1 × 1 H/W (110) surface Phys. Rev. Lett. 2008, 101 036402
38. Marini, A. Ab initio finite temperature excitons Phys. Rev. Lett. 2008, 101 106405
39. Choudhary, D.; Clancy, P.; Shetty, R.; Escobedo, F. A computational study of the sub-monolayer growth of pentacene Adv. Funct. Mater. 2006, 16, 1768-1775
40. Verlaak, S.; Rolin, C.; Heremans, P. Microscopic description of elementary growth processes and classification of structural defects in pentacene thin films J. Phys. Chem. B 2007, 111, 139-150
41. Puschnig, P.; Berkebile, S.; Fleming, A. J.; Koller, G.; Emtsev, K.; Seyller, T.; Riley, J. D.; Ambrosch-Draxl, C.; Netzer, F. P.; Ramsey, M. Reconstruction of molecular orbital densities from photoemission data Science 2009, 326, 702-706
42. Simbrunner, C.; Nabok, D.; Hernandez-Sosa, G.; Oehzelt, M.; Djuric, T.; Resel, R.; Romaner, L.; Puschnig, P.; Ambrosch-Draxl, C.; Salzmann, I.; Schwabegger, G.; Watzinger, I.; Sitter, H. Epitaxy of rodlike organic molecules on sheet silicates: A growth model based on experiments and simulations J. Am. Chem. Soc. 2011, 133, 3056-3062
43. Hlawacek, G.; Puschnig, P.; Frank, P.; Winkler, A.; Ambrosch-Draxl, C.; Teichert, C. Characterization of step-edge barriers in organic thin-film growth Science 2008, 321, 108-111
44. Salzmann, I.; Moser, A.; Oehzelt, M.; Breuer, T.; Feng, X.; Juang, Z.-Y.; Nabok, D.; Della Valle, R. G.; Duhm, S.; Heimel, G.; Brillante, A.; Venuti, E.; Bilotti, I.; Christodoulou, C.; Frisch, J.; Puschnig, P.; Draxl, C.; Witte, G.; Müllen, K.; Koch, N. Epitaxial growth of π-stacked perfluoropentacene on graphene-coated quartz ACS Nano 2012, 6, 10874-10883
45. Sony, P.; Puschnig, P.; Nabok, D.; Ambrosch-Draxl, C. Importance of van der Waals interaction for organic molecule-metal junctions: Adsorption of thiophene on Cu(110) as a prototype Phys. Rev. Lett. 2007, 99 176401
46. Romaner, L.; Nabok, N.; Puschnig, P.; Zojer, E.; Ambrosch-Draxl, C. Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111) New J. Phys. 2009, 11 053010
47. Heimel, G.; Romaner, L.; Bredas, J.-L.; Zojer, E. Interface energetics and level alignment at covalent metal-molecule junctions: π-Conjugated thiols on gold Phys. Rev. Lett. 2006, 96 196806
48. Tautz, F. S. Structure and bonding of large aromatic molecules on noble metal surfaces: The example of PTCDA Prog. Surf. Sci. 2007, 82, 479-520
49. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Insights into current limitations of density functional theory Science 2008, 321, 792-794
50. Neaton, J. B.; Hybertsen, M. S.; Louie, S. G. Renormalization of molecular electronic levels at metal-molecule interfaces Phys. Rev. Lett. 2006, 97 216405
51. Puschnig, P.; Amiri, P.; Draxl, C. Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory Phys. Rev. B 2012, 86 085107
52. Milko, M.; Puschnig, P.; Draxl, C. Predicting the electronic structure of weakly interacting hybrid systems: The example of nanosized peapod structures Phys. Rev. B 2012, 86 155416
53. da Silva Filho, D. A.; Kim, E.-G.; Bredas, J.-L. Transport properties in the rubrene crystal: Electronic coupling and vibrational reorganization energy Adv. Mater. 2005, 17, 1072-1076
54. Milko, M.; Puschnig, P.; Blondeau, P.; Menna, E.; Gao, J.; Loi, M. A.; Draxl, C. Evidence of hybrid excitons in weakly interacting nanopeapods J. Phys. Chem. Lett. 2013, 4, 2664-2667
55. Loi, M. A.; Gao, J.; Cordella, F.; Blondeau, P.; Menna, E.; Bártová, B.; Hébert, C.; Lazar, S.; Botton, G.; Milko; Ambrosch-Draxl, C. Encapsulation of conjugated oligomers in single walled carbon nanotubes: Towards nanohybrids for photonic devices Adv. Mater. 2010, 22, 1635-1639
56. 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
57. Hannewald, K.; Stojanovic, V. M.; Schellekens, J. M. T.; Bobbert, P. A.; Kresse, G.; Hafner, J. Theory of polaron bandwidth narrowing in organic molecular crystals Phys. Rev. B 2004, 69 075211
58. Hulea, I. N.; Fratini, S.; Xie, H.; Mulder, C. L.; Iossad, N. N.; Rastelli, G.; Ciuchi, S.; Morpurgo, A. F. Tunable Fröhlich polarons in organic single-crystal transistors Nat. Mater. 2006, 5, 982-986
59. Pecchia, A.; Di Carlo, A.; Gagliardi, A.; Sanna, S.; Fraunheim, T.; Gutierrez, R. Incoherent electron-phonon scattering in octanethiols Nano Lett. 2004, 4, 2109-2114
60. Galperin, M.; Ratner, M. A.; Nitzan, A. Molecular transport junctions: Vibrational effects J. Phys.: Condens. Matter 2007, 19 103201
61. Xu, Y.; Hofmann, O. T.; Schlesinger, R.; Winkler, S.; Frisch, J.; Niederhausen, J.; Vollmer, A.; Blumstengel, S.; Henneberger, F.; Koch, N.; Rinke, P.; Scheffler, M. Space-Charge Transfer in Hybrid Inorganic-Organic Systems Phys. Rev. Lett. 2013, 111 226802