| 1. |
- Mason, M.G., et al.
(författare)
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Interfacial chemistry of Alq3 and LiF with reactive metals
- 2001
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 89:5, s. 2756-2765
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure and chemistry of interfaces between tris-(8-hydroxyquinoline) aluminum (Alq3) and representative group IA and IIA metals, Al, and Al/LiF have been studied by x-ray and ultraviolet photoelectron spectroscopies. Quantum-chemical calculations at the density functional theory level predict that the Alq3 radical anion is formed upon reaction with the alkali metals. In this case, up to three metal atoms can react with a given Alq3 molecule to form the trivalent anion. The anion formation results in a splitting of the N 1 s core level and formation of a new feature in the previously forbidden energy gap. Virtually identical spectra are observed in the Al/LiF/Alq3 system, leading to the conclusion that the radical anion is also formed when all three of these constituents are present. This is support by a simple thermodynamic model based on bulk heats of formation. In the absence of LiF or similar material, the reaction of Al with Alq3 appears to be destructive, with the deposited Al reacting directly with the quinolate oxygen. We proposed that in those circumstances where the radical anion is formed, it and not the cathode metal are responsible for the electron injection properties. This is borne out by producing excellent injecting contacts when Ag and Au are used as the metallic component of the cathode structure. © 2001 American Institute of Physics.
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| 2. |
- Crispin, Annica, et al.
(författare)
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Influence of dopant on the electronic structure of spiro-oligophenyl-based disordered organic semiconductors
- 2002
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 116:18, s. 8159-8167
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Tidskriftsartikel (refereegranskat)abstract
- The influence of the dopant on the electronic structure of spiro-oligophenyl-based disordered organic semiconductors was studied by means of photoelectron spectroscopy. With lithium atoms as dopants, two charges were stored on the same spiro branch in the form of bipolarons, for spiro-quarterphenyl and spiro-sexiphenyl. For doping with the sodium atoms, the size of the counter ions made it less energetically desirable to store two charges onto a single branch, and the charged species were polarons independent of the level of doping which was confirmed by optical absorption data.
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| 3. |
- Keil, M., et al.
(författare)
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High levels of alkali-metal storage in thin films of hexa-peri-hexabenzocoronene
- 2002
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 116:24, s. 10854-10860
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Tidskriftsartikel (refereegranskat)abstract
- The results of the doping of molecular solid films of the medium-sized aromatic hydrocarbon hexa-peri-hexabenzocoronene (HBC), using lithium or sodium atoms were presented. The evolution of the valence band electronic structure was monitored by x-ray photoelectron spectroscopy and studied by ultraviolet photoelectron spectroscopy. Results indicated that n-doping depended on the type of alkali-metal atom employed and on the molecular order of the film. The smaller Li ion was found to have a stronger influence on the electronic structure than Na ions. These results revealed the potential use of the graphene materials in lithium-ion batteries with a high charge-storage capacity.
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| 4. |
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| 5. |
- Crispin, Xavier, et al.
(författare)
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Characterization of the interface dipole at organic/metal interfaces
- 2002
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 124:27, s. 8131-8141
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Tidskriftsartikel (refereegranskat)abstract
- In organics-based (opto)electronic devices, the interface dipoles formed at the organic/metal interfaces play a key role in determining the barrier for charge (hole or electron) injection between the metal electrodes and the active organic layers. The origin of this dipole is rationalized here from the results of a joint experimental and theoretical study based on the interaction between acrylonitrile, a p-conjugated molecule, and transition metal surfaces (Cu, Ni, and Fe). The adsorption of acrylonitrile on these surfaces is investigated experimentally by photoelectron spectroscopies, while quantum mechanical methods based on density functional theory are used to study the systems theoretically. It appears that the interface dipole formed at an organic/metal interface can be divided into two contributions: (i) the first corresponds to the "chemical" dipole induced by a partial charge transfer between the organic layers and the metal upon chemisorption of the organic molecules on the metal surface, and (ii) the second relates to the change in metal surface dipole because of the modification of the metal electron density tail that is induced by the presence of the adsorbed organic molecules. Our analysis shows that the charge injection barrier in devices can be tuned by modulating various parameters: the chemical potential of the bare metal (given by its work function), the metal surface dipole, and the ionization potential and electron affinity of the organic layer.
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| 6. |
- Crispin, Xavier, 1972-, et al.
(författare)
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Electronic delocalization in discotic liquid crystals : A joint experimental and theoretical study
- 2004
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 126:38, s. 11889-11899
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Tidskriftsartikel (refereegranskat)abstract
- Discotic liquid crystals emerge as very attractive materials for organic-based (opto)electronics as they allow efficient charge and energy transport along self-organized molecular columns. Here, angle-resolved photoelectron spectroscopy (ARUPS) is used to investigate the electronic structure and supramolecular organization of the discotic molecule, hexakis(hexylthio)diquinoxalino[2,3-a:2′,3′-c]phenazine, deposited on graphite. The ARUPS data reveal significant changes in the electronic properties when going from disordered to columnar phases, the main feature being a decrease in ionization potential by 1.8 eV following the appearance of new electronic states at low binding energy. This evolution is rationalized by quantum-chemical calculations performed on model stacks containing from two to six molecules, which illustrate the formation of a quasi-band structure with Bloch-like orbitals delocalized over several molecules in the column. The ARUPS data also point to an energy dispersion of the upper π-bands in the columns by some 1.1 eV, therefore highlighting the strongly delocalized nature of the π-electrons along the discotic stacks.
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| 7. |
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| 8. |
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| 9. |
- Greczynski, G., et al.
(författare)
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Electronic structure of pristine and sodium doped poly(p-pyridine)
- 2001
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 114:9, s. 4243-4252
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Tidskriftsartikel (refereegranskat)abstract
- Ultraviolet spectroscopy (UPS) and x-ray photoelectron spectroscopy (XPS) were used to study the valence electronic structures of pristine and sodium doped poly (p-pyridine) (PPY). The UPS spectra were analyzed by studying the density-of-valence-states (DOVS) derived from quantum chemical calculations. The electronic band structure of the PPY chains was also theoretically investigated using the valence effective Hamiltonian (VEH) method. The theoretical approach was found to be more accurate in describing the electronic structure of PPY.
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| 10. |
- Karazazi, Y., et al.
(författare)
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Influence of contact geometry and molecular derivatization on the interfacial interactions between gold and conjugated wires
- 2004
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Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 387:4-6, s. 502-508
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Tidskriftsartikel (refereegranskat)abstract
- Self-assembled monolayers made of thiolated conjugated wires attached on gold surfaces currently attract a considerable interest in the field of nanoelectronics. The interactions taking place at the metal/molecule interface govern the electronic structure of the complex, and hence the barriers for charge injection from the electrodes to the molecules. Considering benzenethiol as a prototype molecule, we investigate here the way the electronic structure is affected by the nature of the anchoring site of the sulfur atom on the gold surface and by the relative orientation of the molecule with respect to the surface. We also assess whether the changes in the molecular electronic properties upon substitution are similar for the isolated molecule and for the molecule attached on the gold surface. Our results provide strong evidences that, in order to introduce functionalities and/or improve charge injection in molecular devices, the electronic properties of conjugated molecular wires can be tailored by derivatization independently of the metal electrodes. copy,
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