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Carbon, Nitrogen, and Chalcogen Substitution Effects on 2,1,3-Benzothiadiazole Derivative: Theoretical Investigations of Electronic, Optical, and Charge Transport Properties
Bo Hu*1,2, Chan Yao1,2, Qing-wei Wang1,2, Hao Zhang3, Jian-kang Yu3,4
1.Faculty of Chemistry, Jilin Normal University, Siping 136000, China;2.Key Laboratory of Preparation and Applications of Environmental Friendly Materials, Jilin Normal University, Ministry of Education, Siping 13600, China;3.State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China;4.Institute of Applied Physics and Technology, The Foundation Department of Liaoning Technical University, Huludao 123000, China
Abstract:
A series of CH2, NH, O, and Se substituted 2,1,3-benzothiadiazole derivatives have been de-signed and investigated computationally to elucidate their potential as organic light-emitting materials for organic light-emitting diodes. Both ab initio Hartree-Fock and hybrid density functional methods are used. It is found that adjusting the central aromatic ring by replacing S by CH2, NH, O, and Se makes it possible to fine-tune the electronic, optical, and charge transport properties of the pristine molecule.
Key words:  Organic light-emitting diode, 2,1,3-benzothiadiazole, Electronic property, Optical property, Reorganization energy
FundProject:
碳、氮和氧族元素取代对2,1,3-苯并噻二唑衍生物的电子、光谱、电荷传输性质影响的理论研究
胡波*1,2, 姚婵1,2, 王庆伟1,2, 张浩3, 于健康3,4
1.吉林师范大学化学学院,四平136000;2.吉林师范大学环境友好材料制备与应用省部共建教育部重点实验室,四平136000;3.吉林大学理论化学计算国家重点实验室,长春130023;4.辽宁工程技术大学基础教学部应用物理与技术实验室,葫芦岛123000
摘要:
采用量子化学方法设计并研究了一系列CH2、NH、O和Se取代的2,1,3-苯并噻二唑衍生物的电子性质、光谱性质和电荷传输性质.采用的研究方法是从头算Hartree-Fock和密度泛函方法.研究结果表明,中心芳环的S原子分别被CH2、NH、O和Se取代后,母体分子的电子性质、光谱性质以及电荷传输性质得到了很好的调节.根据得到的理论研究结果,在2,1,3-苯并噻二唑衍生物基础上进行结构修饰得到的一系列分子可以作为有机发光二极管中的有机发光材料.
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
DOI:10.1088/1674-0068/25/01/25-30
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