| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic States of IC60BA and PC71BM |
| SHENG Chun-Qi1,3, WANG Peng1, SHEN Ying1, LI Wen-Jie1, ZHANG Wen-Hua2, ZHU Jun-Fa2, LAI Guo-Qiao3, LI Hong-Nian1** |
1Department of Physics, Zhejiang University, Hangzhou 310027
2National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029
3Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou 310012
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| Cite this article: |
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SHENG Chun-Qi, WANG Peng, SHEN Ying et al 2013 Chin. Phys. Lett. 30 117103 |
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Abstract We investigate the electronic states of IC60BA and PC71BM using first-principles calculations and photoelectron spectroscopy (PES) measurements. The energy level structures for all possible isomers are reported and compared with those of C60, C70 and PC61BM. The attachment of the side chains can raise the LUMO energies and decrease the HOMO-LUMO gaps, and thus helps to increase the power-conversion efficiency of bulk heterojunction solar cells. In the PES studies, we prepared IC60BA and PC71BM films on Si:H(111) substrates to construct adsorbate/substrate interfaces describable with the integer charge-transfer (ICT) model. Successful measurements then revealed that one of the most important material properties for an electron acceptor, the energy of the negative integer charge-transfer state (EICT?), is 4.31 eV below the vacuum level for PC71BM. The EICT? of IC60BA is smaller than 4.14 eV.
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Received: 09 May 2013
Published: 30 November 2013
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| PACS: |
71.20.Tx
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(Fullerenes and related materials; intercalation compounds)
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73.30.+y
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(Surface double layers, Schottky barriers, and work functions)
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79.60.Dp
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(Adsorbed layers and thin films)
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31.15.A-
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(Ab initio calculations)
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