Structural and electronic properties of the TTF/ZnO(10-10) interface: Insights from modeling

Journal of Physical Chemistry Letters

Volumn 3, Issue 1, 2012, Pages 58-63

  Nénon, Sébastien ^a   Méreau, Raphaël ^a   Salman, Seyhan ^a   Castet, Frédéric ^a   Van Regemorter, Tanguy ^b   Clima, Sergiu ^b,c   Beljonne, David ^b   Cornil, Jérôme ^b  

^a UNIVERSITÉ DE BORDEAUX   (France)

^b UNIVERSITY OF MONS   (Belgium)

^c IMEC   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STATE; BARRIER HEIGHTS; GEOMETRIC CONFIGURATIONS; HIGHEST OCCUPIED MOLECULAR ORBITAL; INORGANIC SURFACES; ORGANIC LAYERS; SELF-CONSISTENT CHARGES; TETRATHIAFULVALENES; TIGHT BINDING METHODS; ZNO;

CHARGE TRANSFER; ELECTRONIC PROPERTIES; HYBRID SYSTEMS; MOLECULAR ORBITALS; MONOLAYERS; OPTOELECTRONIC DEVICES; ZINC OXIDE;

DENSITY FUNCTIONAL THEORY;

EID: 84855453850     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz201433n     Document Type: Article

References (28)

1. 2 Films Nature 1991, 353, 737-740 (Pubitemid 21912607)
2. Braun, S.; Osikowicz, W.; Wang, Y.; Salaneck, W. R. Energy Level Alignment Regimes at Hybrid Organic-Organic and Inorganic-Organic Interfaces Org. Electron. 2007, 8, 14-20 (Pubitemid 46110878)
3. Bolink, H. J.; Coronado, E.; Repetto, D.; Sessolo, M. Air Stable Hybrid Organic-Inorganic Light Emitting Diodes Using ZnO as the Cathode App. Phys. Lett. 2007, 91, 223501-1-3
4. Khodabakhsh, S.; Poplavskyy, D.; Heutz, S.; Nelson, J.; Bradley, D. D. C.; Murata, H.; Jones, T. S. Using Self-Assembling Dipole Molecules to Improve Hole Injection in Conjugated Polymers Adv. Funct. Mater. 2004, 14, 95-100
5. Paniagua, S.; Hotchkiss, P. J.; Jones, S. C.; Marder, S. R.; Mudalige, A.; Marrikar, F. S.; Pemberton, J. E.; Armstrong, N. R. Phosphonic Acid Modification of Indium-Tin Oxide Electrodes: Combined XPS/UPS/Contact Angle Studies J. Phys. Chem. C 2008, 112, 7809-7817
6. Hotchkiss, P. J.; Li, H.; Paramonov, P. B.; Paniagua, S. A.; Jones, S. C.; Armstrong, N. R.; Brédas, J.-L.; Marder, S. R. Modification of the Surface Properties of Indium Tin Oxide with Benzylphosphonic Acids: A Joint Experimental and Theoretical Study Adv. Mater. 2009, 21, 4496-4501
7. Park, J. S.; Lee, B. R.; Lee, J. M.; Kim, J.-S.; Kim, S. O.; Song, M. H. Efficient Hybrid Organic-Inorganic Light Emitting Diodes with Self-Assembled Dipole Molecule Deposited Metal Oxides Appl. Phys. Lett. 2010, 96, 243306-1-3
8. 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 (Pubitemid 129675481)
9. Tisdale, W. A.; Muntwiler, M.; Norris, D. J.; Aydil, E. S.; Zhu, X.-Y. Electron Dynamics at the ZnO (10-10) Surface J. Phys. Chem. C 2008, 112, 14682-14692
10. Grätzel, M. Photoelectrochemical Cells Nature 2001, 414, 338-244
11. Beek, W. J. E.; Wienk, M. M.; Janssen, R. A. J. Efficient Hybrid Solar Cells from Zinc Oxide Nanoparticles and a Conjugated Polymer Adv. Mater. 2004, 16, 1009-1013
12. Bao, J.; Zimmler, M. A.; Capasso, F.; Wang, X.; Ren, Z. F. Broadband ZnO Single-Nanowire Light-Emitting Diode Nano Lett. 2006, 6, 1719-1722 (Pubitemid 44327537)
13. Wadeasa, A.; Tzamalis, G.; Sehati, P.; Nur, O.; Fahlman, M.; Willander, M.; Berggren, M.; Crispin, X. Solution Processed ZnO Nanowires/Polyfluorene Heterojunctions for Large Area Lightening Chem. Phys. Lett. 2010, 490, 200-204
14. 2 Sorption and Regeneration of ZnO Low-Temperature Sorbents: Past, Current and Perspectives Phys. Chem. Chem. Phys. 2011, 13, 3197-3209
15. Ordejón, P.; Artacho, E.; Soler, J. M. Self-Consistent Order-N Density-Functional Calculations for Very Large Systems Phys. Rev. B 1996, 53, R10441-R10444
16. Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. The SIESTA Method for ab Initio Order-N Materials Simulation J. Phys.: Condens. Matter 2002, 14, 2745-2779 (Pubitemid 34288362)
17. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties Phys. Rev. B 1998, 58, 7260-7268 (Pubitemid 128497612)
18. Aradi, B.; Hourahine, B.; Frauenheim, Th. DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method J. Phys. Chem. A 2007, 111, 5678-5684 (Pubitemid 47166771)
19. Sham, L. J.; Schlüter, M. Density-Functional Theory of the Band Gap Phys Rev B 1985, 32, 3883-3889
20. Wróbel, J.; Kurzydłowski, J. K.; Hummer, K.; Kresse, G.; Piechota, J. Calculations of ZnO Properties Using the Heyd-Scuseria-Ernzerhof Screened Hybrid Density Functional Phys. Rev. B 2009, 80, 155124-1-8
21. Moreira, N.; Dolgonos, H.; Bàlint, G.; da Rosa, A.; Frauenheim, A. L. T. Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds J. Chem. Theory Comput. 2009, 5, 605-614
22. Marana, N. L.; Longo, V. M.; Longo, E.; Martins, J. B. L.; Sambrano, J. R. Electronic and Structural Properties of the (10-10) and (11-20) ZnO Surfaces J. Phys. Chem. A 2008, 112, 8958-8963
23. Pladzyk, A.; Baranowska, K.; Gudat, D.; Godlewska, S.; Wieczerzak, M.; Chojnacki, J.; Bulman, M.; Januszewicz, K.; Dolega, A. Mixed-Ligand Complexes of Zinc(II), Cobalt(II) and Cadmium(II) with Sulfur, Nitrogen and Oxygen Ligands. Analysis of the Solid State Structure and Solution Behavior. Implications for Metal Ion Substitution in Alcohol Dehydrogenase Polyhedron 2011, 30, 1191-1200
24. Carlson, B.; Leschkies, K.; Aydil, E. S.; Zhu, X.-Y. Valence Band Alignment at Cadmium Selenide Quantum Dot and Zinc Oxide (10-10) Interfaces J. Phys. Chem. C 2008, 112, 8419-8423
25. Coffen, D. L.; Chambers, J. Q.; Williams, D. R.; Garret, P. E.; Canfield, N. D. Tetrathioethylenes J. Am. Chem. Soc. 1971, 93, 2258-2268
26. 3 Approach J. Chem. Phys. 2000, 113, 7756-7764 (Pubitemid 32023170)
27. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 (Pubitemid 126631804)
28. Crivillers, N.; Liscio, A.; Di Stasio, F.; Van Dyck, C.; Osella, S.; Cornil, D.; Mian, S.; Lazzerini, G. M.; Fenwick, O.; Orgiu, E. Photoinduced Work Function Changes by Isomerization of a Densely Packed Azobenzene-Based SAM on Au: a Joint Experimental and Theoretical Study Phys. Chem. Chem. Phys. 2011, 13, 14302-14310