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Electronic structure and charge transfer excited states of endohedral fullerene containing electron donoracceptor complexes utilized in organic photovoltaics.

机译：电子结构和电荷转移激发态的有机光伏中使用的含内层富勒烯电子供体受体配合物。

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Organic Donor-Acceptor complexes form the main component of the organic photovoltaic devices (OPVs). The open circuit voltage of OPVs is directly related to the charge transfer excited state energies of these complexes. Currently a large number of different molecular complexes are being tested for their efficiency in photovoltaic devices. In this work, density functional theory as implemented in the NRLMOL code is used to investigate the electronic structure and related properties of these donor-acceptor complexes. The charge transfer excitation energies are calculated using the perturbative delta self-consistent field method recently developed in our group as the standard time dependent density functional approaches fail to accurately provide them. The model photovoltaics systems analyzed are as follows: Sc3N C 80--ZnTPP, Y3 N C80-- ZnTPP and Sc3 N C80-- ZnPc. In addition, a thorough analysis of the isolated donor and acceptor molecules is also provided. The studied acceptors are chosen from a class of fullerenes named trimetallic nitride endohedral fullerenes. These molecules have shown to possess advantages as acceptors such as long lifetimes of the charge-separated states.

机译：有机供体-受体配合物形成有机光伏器件（OPV）的主要成分。 OPV的开路电压与这些配合物的电荷转移激发态能量直接相关。目前，正在测试大量不同分子复合物在光伏器件中的效率。在这项工作中，使用NRLMOL代码中实现的密度泛函理论来研究这些供体-受体配合物的电子结构和相关特性。由于标准时间相关的密度泛函方法无法准确地提供它们，因此我们小组中最近开发的微扰δ自洽场方法计算了电荷转移激发能。分析的模型光伏系统如下：Sc3N C 80--ZnTPP，Y3 N C80--ZnTPP和Sc3 N C80--ZnPc。另外，还提供了对分离的供体和受体分子的全面分析。研究的受体选自一类富勒烯，称为三金属氮化物内面体富勒烯。这些分子已显示出具有作为受体的优点，例如电荷分离态的寿命长。

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作者
Amerikheirabadi, Fatemeh.;
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The University of Texas at El Paso.;

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授予单位 The University of Texas at El Paso.;
学科 Physics Condensed Matter.;Physics Molecular.;Physics Theory.
学位 M.S.
年度 2014
页码 78 p.
总页数 78
原文格式 PDF
正文语种 eng
中图分类语言学;
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1. 光电转换率超过12％的含氯非富勒烯受体基有机光伏器件 [J] . 曹睿, 李哲, 邹应萍, 中南大学学报（英文版） . 2020,第012期
2. The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C-80 (I-h) fullerenes-Zn-tetraphenyl porphyrin dyads [J] . Basurto Luis, Amerikheirabadi Fatemeh, Zope Rajendra, Physical chemistry chemical physics: PCCP . 2015,第8期

机译：内表面三金属氮化物C-80（I-h）富勒烯-Zn-四苯基卟啉二元化合物的电子结构和电荷转移激发态
3. Reactions of new organoplatinum(II) and -(IV) complexes of 1,4-diaza-1,3-butadienes with light and electrons. Emission vs photochemistry and the electronic structures of ground, reduced, oxidized, and low-lying charge-transfer excited states [J] . Kaim W., Hasenzahl S., Stoll H., Organometallics . 1998,第2期

机译：1,4-二氮杂-1,3-丁二烯的新有机铂（II）和-（IV）配合物与光和电子的反应。发射与光化学以及基态，还原态，氧化态和低态电荷转移激发态的电子结构
4. Electronic structures and ionicity in [60]fullerene/polycyclic aromatic hydrocarbon charge transfer complexes studied by UV-Vis and NMR spectroscopic techniques [J] . Bhattacharya S, Ghosh K, Bauri AK, Journal of Molecular Structure . 2006,第1a3期

机译：通过UV-Vis和NMR光谱技术研究[60]富勒烯/多环芳烃电荷转移复合物中的电子结构和离子性
5. ORGANIC FUNCTIONALIZATION OF C{sub}60 TOWARD THE SYNTHESIS OF ENDOHEDRAL FULLERENE COMPLEXES [C] . Koichi Komatsu, Yasujiro Murata, Michihisa Murata, Electrochemical Society Annual Meeting . 2005

机译：C {Sub} 60朝向胚乳富勒烯络合物合成的有机官能化
6. Structures, charge distributions, and dynamical properties of weakly bound complexes of aromatic molecules in their ground and electronically excited states [D] . Kang, Cheolhwa 2005

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7. Structure and Electronic Spectra of Purine-Methyl Viologen Charge Transfer Complexes [O] . Almaz S. Jalilov, Sameer Patwardhan, Arunoday Singh, -1

机译：嘌呤-甲基紫精电荷转移复合物的结构和电子光谱
8. Photophysics, electronic structure and picosecond excited-state dynamics of boron-nitrogen-bridged ferrocene-donor organic-acceptor charge-transfer compounds [O] . Thomson Mark David 2005

机译：硼氮桥二茂铁供体有机受体电荷转移化合物的光物理，电子结构和皮秒激发态动力学
9. Endohedral Rare-Earth Fullerene Complexes. (Reannouncement with New AvailabilityInformation) [R] . Gillan, E. G., Yeretzian, C., Min, K. S., 1992

机译：内嵌稀土富勒烯配合物。（新可用性信息的重新通知）

Electronic structure and charge transfer excited states of endohedral fullerene containing electron donoracceptor complexes utilized in organic photovoltaics.

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