Electronic structure of PCBM

doi:10.1088/1674-1056/21/1/017102

中国物理B ›› 2012, Vol. 21 ›› Issue (1): 17102-017102.doi: 10.1088/1674-1056/21/1/017102

Electronic structure of PCBM

王鹏¹, 沈影¹, 李艳君¹, 李宏年¹, 盛春荠², 来国桥³, 张文华⁴, 徐法强⁴, 朱俊发⁴

(1)Department of Physics, Zhejiang University, Hangzhou 310027, China; (2)Department of Physics, Zhejiang University, Hangzhou 310027, China; Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University§Hangzhou 310012, China; (3)Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University，Hangzhou 310012, China; (4)National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China

收稿日期:2011-07-20 修回日期:2011-09-05 出版日期:2012-01-15 发布日期:2012-01-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11079028) and the National Synchrotron Radiation Laboratory of China.

Electronic structure of PCBM

Sheng Chun-Qi(盛春荠)^a)b), Wang Peng(王鹏)^a), Shen Ying(沈影)^a), Li Yan-Jun(李艳君)^a), Zhang Wen-Hua(张文华)^c), Xu Fa-Qiang(徐法强)^c), Zhu Jun-Fa(朱俊发)^c), Lai Guo-Qiao(来国桥)^b), and Li Hong-Nian(李宏年)^a)^†

^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

Received:2011-07-20 Revised:2011-09-05 Online:2012-01-15 Published:2012-01-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11079028) and the National Synchrotron Radiation Laboratory of China.

摘要/Abstract

摘要： 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 orbital (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.

关键词: [6, 6]-phenyl-C₆₁-butyric-acid-methyl-ester (PCBM), electronic structure, photoelectron spectroscopy, density functional theory

Abstract: 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 orbital (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.

Key words: [6,6]-phenyl-C₆₁-butyric-acid-methyl-ester (PCBM), electronic structure, photoelectron spectroscopy, density functional theory

中图分类号: (Fullerenes and related materials; intercalation compounds)

71.20.Tx

31.15.ae (Electronic structure and bonding characteristics)

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. Electronic structure of PCBM[J]. 中国物理B, 2012, 21(1): 17102-017102.

Sheng Chun-Qi(盛春荠), Wang Peng(王鹏), Shen Ying(沈影), Li Yan-Jun(李艳君), Zhang Wen-Hua(张文华), Xu Fa-Qiang(徐法强), Zhu Jun-Fa(朱俊发), Lai Guo-Qiao(来国桥), and Li Hong-Nian(李宏年) . Electronic structure of PCBM[J]. Chin. Phys. B, 2012, 21(1): 17102-017102.

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