激发态能量转移的理论研究
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- 英文论文题名：Theoretical Studies on the Energy Transfer of Excited States
- 论文作者：唐玉婷 ; 陈婷 ; 陈润锋 ; 黄维
- 英文论文作者：Yuting Tang ; Ting Chen ; Runfeng Chen ; Wei Huang ; Institute of Advanced Materials ; Nanjing University of Posts and Telecommunications ; Institute of Advanced Materials ; Nanjing Tech University
- 年：2016
- 作者机构：南京邮电大学信息材料与纳米技术研究院;南京工业大学先进材料研究院;
- 论文关键词：有机共轭分子 ; 激发态调控 ; 能量转移 ; 含时密度泛函理论
- 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-第二十一分会：π-共轭材料
- 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
- 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：58k
- 原文格式：O
- 会议级别：全国
摘要
有机共轭分子的激发态调控决定了有机材料的光学和电学性质,如何实现有机光电材料激发态的有效调控,一直是有机电子学研究的核心问题。近来,热激活延迟荧光(Thermally-activated delayed fluorescence,TADF)材料~([1])、杂化局域-电荷转移(Hybridized local charge-transfer,HLCT)材料~([2])及有机长余辉(Organic ultralong room-temperature phosphorescence,OURTP)材料~([3])得到广泛关注,而这三类材料中激子之间的系间窜越和反系间窜越的能量转移过程是其光电性质的关键。我们基于已有实验报道的两个TADF分子、两个HLCT分子和两个OURTP分子,分别采用合适的泛函进行激发态电子空穴分布、激发态跃迁组分以及激发态能级的计算,结合实验数据,对其发光机理进行深入研究。研究发现,能量接近、具有CT态特质且具有相同跃迁组分的激发态能级之间容易发生系间窜越和反系间窜越的能量转移过程。这些发现对有机共轭分子激发态的调控具有重要的理论意义。
As a key issue in organic electronics,excited state tuning of organic conjugated molecules is of significant importance in designing various optical and electrical properties.The recently developed thermally-activated delayed fluorescence(TADF)~([1]),hybridized local charge-transfer(HLCT)~([2]) and organic ultralong room-temperature phosphorescence(OURTP)~([3]) materials have attracted much attention due to their great application potentials and special energy transfer and exciton migration behaviours via intersystem cross(ISC) and reverse intersystem cross(RISC).Here,we present a systematic theoretical study of ISC and RISC processes in TADF,HLCT and OURTP materials through electron-hole distribution,transition configuration and energy level of the excited states based on the six reported molecules.It is found that the excited states with close energy levels,similar CT characteristics,and same transition configurations are prone to ISC and RISC.Our discovery highlights important theoretical significance for the excited states manipulating of organic conjugated molecules for diversified optoelectronic properties.
As a key issue in organic electronics,excited state tuning of organic conjugated molecules is of significant importance in designing various optical and electrical properties.The recently developed thermally-activated delayed fluorescence(TADF)~([1]),hybridized local charge-transfer(HLCT)~([2]) and organic ultralong room-temperature phosphorescence(OURTP)~([3]) materials have attracted much attention due to their great application potentials and special energy transfer and exciton migration behaviours via intersystem cross(ISC) and reverse intersystem cross(RISC).Here,we present a systematic theoretical study of ISC and RISC processes in TADF,HLCT and OURTP materials through electron-hole distribution,transition configuration and energy level of the excited states based on the six reported molecules.It is found that the excited states with close energy levels,similar CT characteristics,and same transition configurations are prone to ISC and RISC.Our discovery highlights important theoretical significance for the excited states manipulating of organic conjugated molecules for diversified optoelectronic properties.
引文
[1]Hirata S.,Sakai Y,Masui K.et al.Nat.Mater.2015,14(3):330-336.
[2]Li W.,Pan Y.,Xiao R.et al.Adv.Funct.Mater.2014,24(11):1609-1614.
[3]An Z.;Zheng C.;Tao Y et al.Nat.Mater.2015,14(7):685-690.
[2]Li W.,Pan Y.,Xiao R.et al.Adv.Funct.Mater.2014,24(11):1609-1614.
[3]An Z.;Zheng C.;Tao Y et al.Nat.Mater.2015,14(7):685-690.