Electronic structure of PCBM

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

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.

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

Received: 20 July 2011
Revised: 05 September 2011
Accepted manuscript online:

PACS:	71.20.Tx	(Fullerenes and related materials; intercalation compounds)
	31.15.ae	(Electronic structure and bonding characteristics)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11079028) and the National Synchrotron Radiation Laboratory of China.

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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 2012 Chin. Phys. B 21 017102

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