Electronic States of IC60 BA and PC71 BM
SHENG Chun-Qi1,3 , WANG Peng1 , SHEN Ying1 , LI Wen-Jie1 , ZHANG Wen-Hua2 , ZHU Jun-Fa2 , LAI Guo-Qiao3 , LI Hong-Nian1**
1 Department of Physics, Zhejiang University, Hangzhou 3100272 National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 2300293 Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou 310012
Abstract ：We investigate the electronic states of IC60 BA and PC71 BM 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 PC61 BM. 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 IC60 BA and PC71 BM 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 (E ICT? ), is 4.31 eV below the vacuum level for PC71 BM. The E ICT? of IC60 BA is smaller than 4.14 eV.
收稿日期: 2013-05-09
出版日期: 2013-11-30
:
71.20.Tx
(Fullerenes and related materials; intercalation compounds)
73.30.+y
(Surface double layers, Schottky barriers, and work functions)
79.60.Dp
(Adsorbed layers and thin films)
31.15.A-
(Ab initio calculations)
引用本文:
. [J]. 中国物理快报, 2013, 30(11): 117103-117103.
60 BA and PC71 BM. Chin. Phys. Lett., 2013, 30(11): 117103-117103.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/30/11/117103
或
https://cpl.iphy.ac.cn/CN/Y2013/V30/I11/117103
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2013, Vol. 30 
