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Photophysical and Electronic Properties of Five PCBM-like C-60 Derivatives: Spectral and Quantum Chemical View
Wang, Huan1,3; He, Youjun2,3; Li, Yongfang2,3; Su, Hongmei1,3
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2012-01-12
DOI10.1021/jp208520v
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
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
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.
语种英语
WOS记录号WOS:000298978000029
引用统计
被引频次:33[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138051
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Wang, Huan,He, Youjun,Li, Yongfang,&Su, Hongmei.(2012).Photophysical and Electronic Properties of Five PCBM-like C-60 Derivatives: Spectral and Quantum Chemical View.JOURNAL OF PHYSICAL CHEMISTRY A,116(1),255-262.
MLA Wang, Huan,et al."Photophysical and Electronic Properties of Five PCBM-like C-60 Derivatives: Spectral and Quantum Chemical View".JOURNAL OF PHYSICAL CHEMISTRY A 116.1(2012):255-262.
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