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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*,Chan Yao,Qing-wei Wang,Hao Zhang,Jian-kang Yu
Author NameAffiliationE-mail
Bo Hu* Faculty of Chemistry, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Preparation and Applications of Environmental Friendly Materials, Jilin Normal University, Ministry of Education, Siping 13600, China hubo97@yahoo.cn 
Chan Yao Faculty of Chemistry, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Preparation and Applications of Environmental Friendly Materials, Jilin Normal University, Ministry of Education, Siping 13600, China  
Qing-wei Wang Faculty of Chemistry, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Preparation and Applications of Environmental Friendly Materials, Jilin Normal University, Ministry of Education, Siping 13600, China  
Hao Zhang State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China  
Jian-kang Yu State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, ChinaInstitute 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*,姚婵,王庆伟,张浩,于健康
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
分类号: