Electronic structure of PCBM

We have studied the electronic structure of [6,6]-phenyl-C61-butyric-acid-methyl-ester （PCBM） using synchrotron radiation photoelectron spectroscopy （PES） measurements and first-principles calculations. The PES spectrum of the entire occupied valence band is reported, which exhibits abundant spectra...

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Published inChinese physics B Vol. 21; no. 1; pp. 409 - 413
Main Author 盛春荠 王鹏 沈影 李艳君 张文华 徐法强 朱俊发 来国桥 李宏年
Format Journal Article
LanguageEnglish
Published 2012
Subjects
Backbone
Buckminsterfullerene
C60
Electrodes
Electronic structure
Energy levels
Fullerenes
Mathematical analysis
Molecular orbitals
PES
Spectra
光谱特征
分子轨道
同步辐射光电子能谱
电子结构
第一性原理计算
能量水平
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ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/21/1/017102

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Summary:We have studied the electronic structure of [6,6]-phenyl-C61-butyric-acid-methyl-ester （PCBM） using synchrotron radiation photoelectron spectroscopy （PES） measurements and first-principles calculations. The PES spectrum of the entire occupied valence band is reported, which exhibits abundant spectral features from the Fermi level to - 24 eV binding energy. All the spectral features are broadened as compared with the cases of C60. The reasons for the broadening are analysed by comparing the experimental data with the calculated energy levels and density of states. Special attention is paid to the analysis of the C60 highest occupied molecular orbitM （HOMO）-1 derived states, which can play a crucial role in the bonding at the interfaces of PCBM/polymer blenders or PCBM/electrodes. Besides the well-known energy level splitting of the C60 backbone caused by the lowered symmetry, C 2p states from the side chain mix or hybridize with the molecular orbitals of parent C60. The contribution of the O 2p states can substantially modify the PES spectrum.
Bibliography:We have studied the electronic structure of [6,6]-phenyl-C61-butyric-acid-methyl-ester （PCBM） using synchrotron radiation photoelectron spectroscopy （PES） measurements and first-principles calculations. The PES spectrum of the entire occupied valence band is reported, which exhibits abundant spectral features from the Fermi level to - 24 eV binding energy. All the spectral features are broadened as compared with the cases of C60. The reasons for the broadening are analysed by comparing the experimental data with the calculated energy levels and density of states. Special attention is paid to the analysis of the C60 highest occupied molecular orbitM （HOMO）-1 derived states, which can play a crucial role in the bonding at the interfaces of PCBM/polymer blenders or PCBM/electrodes. Besides the well-known energy level splitting of the C60 backbone caused by the lowered symmetry, C 2p states from the side chain mix or hybridize with the molecular orbitals of parent C60. The contribution of the O 2p states can substantially modify the PES spectrum.
[6,6]-phenyl-C61-butyric-acid-methyl-ester （PCBM）, electronic structure, photoelectronspectroscopy, density functional theory
11-5639/O4
Sheng Chun-Qi, Wang Peng, Shen Ying, Li yan-Jun, Zhang Wen-Hua, Xu Fa-Qiang, Zhu Jun-Fa, Lai Guo-Qiao, and Li Hong-Nian（a） Department of Physics, Zhejiang University, Hangzhou 310027, China b） Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou 310012, China c） National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China
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content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/21/1/017102