基于2，1，3-苯并噻二唑衍生物的有机发光材料的设计与性质的理论研究  

Theoretical investigation of organic light-emitting materials based on BTD-based derivative

作　　者：胡波[1,2] 齐晓影[1] 

机构地区：[1]吉林师范大学化学学院,吉林四平136000 [2]环境友好材料制备与应用省部共建教育部重点实验室,吉林师范大学,吉林四平136000

出　　处：《化学研究与应用》2012年第2期168-174,共7页Chemical Research and Application

基　　金：吉林省“十一五”科学技术研究项目(2010142)资助;四平市科技发展计划项目(2010009)资助

摘　　要：有机电致发光材料已经成为国际上的一个研究热点。利用量子化学方法研究有机电致发光材料的结构与性能间的关系已成为材料科学中不可或缺的重要手段。本文采用理论计算方法对一种2,1,3-苯并噻二唑衍生物的结构进行修饰,研究了杂原子NH、O和Se取代对电子性质、光谱性质、电荷传输性质以及稳定性的影响,这对于了解有机电致发光材料的发光机制,设计新颖的多功能材料是非常有意义的。研究结果表明,NH取代对母体分子的电子性质和光谱性质的影响最明显。NH、O和Se取代衍生物具有较小的空穴重组能,可以作为有机电致发光二极管中的空穴电荷传输材料。静电势能结果表明NH、O和Se取代衍生物的稳定性要高于母体分子的稳定性。A great interest had been devoted to the development of organic electrolumineseent materials, because of their potential applieations as highly effieient electroluminescent emitters in organic light-emitting diodes （OLEDs）. Quantum ehemieal ealeulations presented advantages on understanding strueture-property relationships and gaining the insights on the design of new organic light-e-mitting materials. In this paper, our aim was to give new insights from theory in predicting electronic, optical, charge transport prop- erties,and stability upon the heteroatoms-substitution（ NH, O, and Se）based on the 2,1,3-benzothiadiazole derivative and to con- tribute to better characterize these novel materials potentially useful in OLEDs. Our calculations showed that, NH substitution in-duces pronounced effect on the electronic and optical properties of the pristine molecule. Moreover, low reorganization energies of holes suggest designed heteroatoms-substituted derivatives could be used as hole transportation materials in OLEDs. Additionally, e- lectrostatic surface potentials indicated the stabilities of designed heteroatoms-substituted derivatives were higher than that of thepristine molecule. A detailed knowledge of these issues was essential for the understanding of OLEDs operation and for the design of novel functional materials with good performance.

关 键 词：有机电致发光 2 1 3-苯并噻二唑 电子性质 光谱性质 重组能 

分 类 号：O626[理学—有机化学]