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: |
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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[1] Hummelen L C, Knight B W, Lepeq F, Wudl F, Yao J and Wilkins C L 1995 J. Org. Chem. 60 532 [2] Zhao G J, He Y J and Li Y F 2010 Adv. Mater. 22 4355 [3] He Z C, Zhong C M, Huang X, Wong W Y, Wu H B, Chen L W, Su S J and Cao Y 2011 Adv. Mater. 23 4636 [4] Dou L T, You J B, Yang J, Chen C C, He Y J, Murase S, Moriarty T, Emery K, Li G and Yang Y 2012 Nat. Photon. 6 180 [5] Wienk M M, Kroon J M, Verhees W J H, Knol J, Hummelen J C, Hal P A van and Janssen R A J 2003 Angew. Chem. Int. Ed. 42 3371 [6] He Y J, Chen H Y, Hou J H and Li Y F 2010 J. Am. Chem. Soc. 132 1377 [7] Lof R W, Veenendaal M A van, Koopmans B and Sawatzky G A 1992 Phys. Rev. Lett. 68 3924 [8] Knupfer M, Poirier D M and Weaver J H 1994 Phys. Rev. B 49 2281 [9] Dresselhaus M S, Dresselhaus G and Eklund P C 1996 Science of Fullerenes and Carbon Nanotubes (New York: Academic) [10] Olthof S, Meerheim R, Schober M and Leo K 2009 Phys. Rev. B 79 245308 [11] Tengstedt C, Osikowicz W, Salaneck W R, Parker I D, Hsu C H and Fahlman M 2006 Appl. Phys. Lett. 88 053502 [12] Osikowicz W, Jong M P de and Salaneck W R 2007 Adv. Mater. 19 4213 [13] Xu Z, Chen L M, Chen M H, Li G and Yang Y 2009 Appl. Phys. Lett. 95 013301 [14] Braun S, Salaneck W R and Fahlman M 2009 Adv. Mater. 21 1450 [15] Guan Z L, Kim J B, Loo Y L and Kahn A 2011 J. Appl. Phys. 110 043719 [16] Ratcliff E L, Meyer J and Steirer K X, Armstrong N R, Olson D and Kahn A 2012 Org. Electron. 13 744 [17] Delley B 1990 J. Chem. Phys. 92 508 [18] Delley B 2000 J. Chem. Phys. 113 7756 [19] Becke A D 1988 J. Chem. Phys. 88 1053 [20] Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785 [21] Hirsch A, Lamparth I and Karfunkel H R 1994 Angew. Chem. Int. Ed. 33 437 [22] Lu Q, Schuster D I and Wilson S R 1996 J. Org. Chem. 61 4764 [23] Mas-Torrent M, Rodrguez-Mias R A, Solà M, Molins M A, Pons M, Vidal-Gancedo J, Veciana J and Rovira C 2002 J. Org. Chem. 67 566 [24] Li H N, Wang X X, He S L, Zhang H J, Li H Y and Bao S N 2004 Chin. Phys. 13 1941 [25] Sheng C Q, Wang P, Shen Y, Li Y J, Zhang W H, Xu F Q, Zhu J F, Lai G Q and Li H N 2012 Chin. Phys. B 21 017102 [26] Nelson J 2011 Mater. Today 14 462 [27] Gao C, Qu B, Chen D, Cong Z Y, Liu J Q, Chen J, An Z W, Chen Z J, Xiao L X, Wei W and Gong Q H 2012 React. Funct. Polym. 72 122 [28] N ápoles-Duarte J M, Reyes-Reyes M, Ricardo-Chavez J L, Garibay-Alonso R and López-Sandoval R 2008 Phys. Rev. B 78 035425 [29] écija D, Otero R, S ánchez L, Gallego J M, Wang Y, Alcamí M, Martín F, Martín N and Miranda R 2007 Angew. Chem. Int. Ed. 46 7874 [30] Wang Y, Alcamí M and Martín F 2008 ChemPhysChem 9 1030 [31] Wang P, Ni J F, Meng L, Wang X B, Sheng C Q, Zhang W H, Xu Y, Xu F Q, Zhu J F and Li H N 2012 Carbon 50 1762 |
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