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题名: Photophysical and Electronic Properties of Five PCBM-like C-60 Derivatives: Spectral and Quantum Chemical View
作者: Wang, Huan1, 3;  He, Youjun2, 3;  Li, Yongfang2, 3;  Su, Hongmei1, 3
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2012-01-12
DOI: 10.1021/jp208520v
卷: 116, 期:1, 页:255-262
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: By means of transient UV-visible absorption spectra/fluorescence, spectra, combined with electronic structure calculations, the present work focuses on characterizing the photophysical and electronic properties of five PCBM-like, C-60 derivatives (F1, F2, F3, F4, and F5) and understanding how these properties are expected to affect the photovoltaic performance of polymer solar cells,(PSCs) with those molecules as acceptors. Spectral data reveal that the fluorescence quantum yields (Phi(F)) are enhanced and the triplet quantum yields (Phi(T)) are lowered for the five PCBM-like C-60 derivatives as compared to those, of the pristine C-60, suggesting that functionalization of a C=C double bond perturbs the fullerene's pi-system and breaks the I-h symmetry of pristine C-60, which results in. modifications of photophysical properties of the ftillerene derivatives. PBEPBE/ 6-311G(d,p)//PBEPBE/6-31G(d) level of electronic structure calculations yields the HOMO-LUMO gaps and LUMO energies; showing that the electron withdrawing effect induced by the side chain functional groups perturbs LUMO energies, from which different open circuit voltages V-oc are resulted. The predicted V-oc. from our calculation agrees with previous experiment results Basically, we found that functionalization of a C=C double bond sustains the fullerene sfructure and its electron affinitive properties. Adducted side chains contribute to adjust the HOMO-LUMO gap and LUMO levels of the acceptors to improve Open Circuit, voltage. The results could provide fundamental insights for understanding how structural modifications influence the photovoltaic, Performance, which paves a way for guiding the synthesis of new fullerene derivatives with improved performance in polymer solar cells.
关键词[WOS]: POLYMER SOLAR-CELLS ;  OPEN-CIRCUIT VOLTAGE ;  FUNCTIONALIZED FULLERENE DERIVATIVES ;  ORGANIC PHOTOVOLTAIC DEVICES ;  METHANOFULLERENE DERIVATIVES ;  CONVERSION EFFICIENCY ;  PULSE-RADIOLYSIS ;  BOND LENGTHS ;  ACCEPTOR ;  MOLECULES
语种: 英语
WOS记录号: WOS:000298978000029
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138051
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
2.Chinese Acad Sci, CAS Key Lab Organ Solids, Inst Chem, Beijing 100190, Peoples R China
3.Chinese Acad Sci, Beijing Natl Lab Mol Sci BNLMS, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Wang, Huan,He, Youjun,Li, Yongfang,et al. Photophysical and Electronic Properties of Five PCBM-like C-60 Derivatives: Spectral and Quantum Chemical View[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(1):255-262.
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