Citation: MA Yong, WANG Guang-Wei, SUN Shao-Tao, SONG Xiu-Neng. First-Principles Study on the Near-Edge X-ray Absorption Fine Structure Spectroscopy of the Fullerene-Derivative PCBM[J]. Acta Physico-Chimica Sinica, ;2015, 31(8): 1483-1488. doi: 10.3866/PKU.WHXB201505251 shu

First-Principles Study on the Near-Edge X-ray Absorption Fine Structure Spectroscopy of the Fullerene-Derivative PCBM

1.
1. School of Physics and Electronics, Shandong Normal University, Jinan 250014, P. R. China;
2. Administration Center, Shandong Academy of Information and Communication Technology, Jinan 250101, P. R. China

Received Date: 26 January 2015
Available Online: 25 May 2015
Fund Project: 国家自然科学基金(21303096, 11374195) (21303096, 11374195) 山东省优秀中青年科学家科研奖励基金(BS2013CL016) (BS2013CL016) 中国博士后科学基金(2013M541951) (2013M541951)

Fullerene-derivative [6,6]-phenyl-C₆₁-butyric acid methyl ester (PCBM) plays an important role in terms of electron transport in polymer solar cells. The electronic structure of PCBM is of much importance to investigate. In this study, the near-edge X-ray absorption fine structure spectroscopy and unoccupied orbitals of PCBM were researched with density functional theory. By comparing the calculated sum spectra of nonequivalent carbon atoms, we assigned the main resonances of PCBM. The origin of the shoulder in the right side of the first π^* resonance was analyzed, and the results showed that this absorption peak was mainly contributed by the transitions to higher unoccupied orbitals of the unmodified carbons in the C₆₀ cage.
- Density functional theory,
- X-ray,
- Fine structure,
- Fullerene-derivative,
- Full core hole
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