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A compact model system for electron–phonon calculations in discotic materials |
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| Authors: | Olga Kruglova Fokko M Mulder Arek Kotlewski Stephen J Picken Stewart Parker Mark R Johnson Gordon J Kearley |
| Institution: | aDepartment of Radiation, Radionuclides and Reactors, Faculty of Applied Sciences, Delft University of Technology, Mekelweg 15, 2629 JB Delft, The Netherlands bDepartment of Nanostructured Materials, Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands cCCLRC, The ISIS Facility, Rutherford Appleton Laboratory, Chilton, OX11 0QX, UK dInstitut Laue-Langevin (ILL), BP 156, 38042 Grenoble, Cedex 9, France |
| Abstract: | Electron–phonon coupling underlies the unwanted rapid relaxation of electrically excited states in potential organic solar-cell materials. A compact model for the vibrational dynamics of 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6) is derived from the combined use of inelastic neutron scattering (INS) spectroscopy and first-principles calculations. Because this model reproduces the essential features of the vibrational dynamics and electronic structure on the aromatic core of HAT6 it can be used as a basis for future calculations of the relaxation mechanisms of the electronically excited states. |
| Keywords: | Inelastic neutron scattering Vibrational spectroscopy Organic solar cells Ab-initio calculations |
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