有机光伏体系中的电子激发态
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- 英文论文题名：Electronic Excited States in Organic Photovoltaics
- 论文作者：马海波
- 英文论文作者：Haibo Ma ; School of Chemistry and Chemical Engineering ; Nanjing University
- 年：2016
- 作者机构：南京大学化学化工学院;
- 论文关键词：有机光伏 ; 电子激发态 ; 低标度量子化学算法 ; 激子扩散 ; 激子解离
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：O621.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：134k
- 原文格式：D
- 会议级别：全国
摘要
对有机共轭(高)分子凝聚相中的电子激发态进行表征和模拟,有助于正确理解有机光伏体系中的光电转换机制并进一步优化分子与器件设计以提高能量转化效率。但是,受限于传统激发态电子结构方法处理大体系时的昂贵计算量,此方面的定量计算目前仍很匮乏。在最近的几年中,我们结合低标度量子化学算法和模型哈密顿,对有机光伏体系(尤其是电子给体/受体界面)中的电子激发态进行了电子结构表征与经典/量子动力学模拟,对有机光电材料的光吸收/发射、激子输运、激子解离产生自由电荷等关键步骤展开了探讨。
The characterization and simulation of the electronic excited states in the condensed phase of organic molecules(or polymers) is greatly beneficial to the understanding of the optoelectronic conversion mechanism in organic photovoltaics and the further molecule and/or device optimization to enhance the power conversion efficiency.However, limited by the prohibitively expensive computational costs by the conventional electronic structure methods for the excited states in large systems, the quantitative computations in this field are nowadays still very few.In the recent years, we implemented electronic structure characterizations and classical(or quantum) dynamics simulations for the electronic excited states in organic photovoltaics(especially the electron donor/acceptor interface) by virtue of the combination between low-scaling quantum chemical methods and model Hamiltonians.Some key fundamental steps in optoelectronic conversion, e.g.photo-absorption/emission, exciton diffusion, exciton dissociation into free charges, were also discussed.
The characterization and simulation of the electronic excited states in the condensed phase of organic molecules(or polymers) is greatly beneficial to the understanding of the optoelectronic conversion mechanism in organic photovoltaics and the further molecule and/or device optimization to enhance the power conversion efficiency.However, limited by the prohibitively expensive computational costs by the conventional electronic structure methods for the excited states in large systems, the quantitative computations in this field are nowadays still very few.In the recent years, we implemented electronic structure characterizations and classical(or quantum) dynamics simulations for the electronic excited states in organic photovoltaics(especially the electron donor/acceptor interface) by virtue of the combination between low-scaling quantum chemical methods and model Hamiltonians.Some key fundamental steps in optoelectronic conversion, e.g.photo-absorption/emission, exciton diffusion, exciton dissociation into free charges, were also discussed.
引文
[1]Ma,H.;Troisi,A.Adv.Mater.2014,26:6163.
[2]Ma,H.;Qin,T.;Troisi,A.J.Chem.Theory Comput.2014,10:1272.
[3]Ma,H.;Troisi,A.J.Phys.Chem.C 2014,118:27272.
[4]Wen,J.;Luo,D.;Cheng,L.;Zhao,K.;Ma,H.Macromolecules 2016,49:1305.
[5]Chen,J.;Gong,D.;Wen,J.;Ma,H.;Cao,D.Chem.Sci.2016,7:451.
[6]Xie,X.;Ma,H.Chemistry Open 2016,xx:xxx.(DOI:10.1002/open.201500214)
[2]Ma,H.;Qin,T.;Troisi,A.J.Chem.Theory Comput.2014,10:1272.
[3]Ma,H.;Troisi,A.J.Phys.Chem.C 2014,118:27272.
[4]Wen,J.;Luo,D.;Cheng,L.;Zhao,K.;Ma,H.Macromolecules 2016,49:1305.
[5]Chen,J.;Gong,D.;Wen,J.;Ma,H.;Cao,D.Chem.Sci.2016,7:451.
[6]Xie,X.;Ma,H.Chemistry Open 2016,xx:xxx.(DOI:10.1002/open.201500214)