CH_2,NH,and O heteroatom substitution effects on the electronic,optical,and charge transport properties of a 2,1,3-benzothiadiazole-based derivative:Insights from theory  

作　　者：HU Bo YAO Chan WANG QingWei ZHANG Hao YU JianKang 

机构地区：[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 136000,China [3]State Key Laboratory of Theoretical and Computational Chemistry,Jilin University,Changchun 130023,China [4]Institute of Applied Physics and Technology,Foundation Department of Liaoning Technical University,Huludao 123000,China

出　　处：《Science China Chemistry》2012年第7期1364-1369,共6页中国科学（化学英文版）

基　　金：support from the Education Office of Jilin Province (2010142);the Institute Foundation of Siping City (2010009);supports from State Key Laboratory of Theoretical and Computational Chemistry of Jilin University

摘　　要：A set of CH2-,NH-,and O-substituted 2,1,3-benzothiadiazole(BTD)-based derivatives have been investigated theoretically in order to explore their electronic,optical,and charge transport properties.The calculation results show that the electronic and optical properties of the pristine molecule can be easily tuned through changing the S substituent in the central aromatic ring.Based on the calculated maximum emission wavelength,we predict that CH2-,NH-,and O-substituted BTD-based derivatives could be used as red,green,and orange light-emitting materials,respectively.After CH2-,NH-or O-substitution,the oscillator strengths of the emission spectra are enhanced with respect to that of the pristine molecule,implying that these compounds have larger fluorescence intensity.Finally,it can be deduced that CH2-,NH-,and O-substituted BTD-based derivatives may act as hole transport materials in organic light-emitting diodes.A set of CH2-, NH-, and O-substituted 2,1,3-benzothiadiazole （BTD）-based derivatives have been investigated theoretically in order to explore their electronic, optical, and charge transport properties. The calculation results show that the electronic and optical properties of the pristine molecule can be easily tuned through changing the S substituent in the central aromatic ring. Based on the calculated maximum emission wavelength, we predict that CH2-, NH-, and O-substituted BTD-based derivatives could be used as red, green, and orange light-emitting materials, respectively. After CH2-, NH- or O-substitution, the oscillator strengths of the emission spectra are enhanced with respect to that of the pristine molecule, implying that these compounds have larger fluorescence intensity. Finally, it can be deduced that CH2-, NH-, and O-substituted BTD-based derivatives may act as hole transport materials in organic light-emitting diodes.

关 键 词：organic light-emitting devices （OLEDs） 2 1 3-benzothiadiazole electronic properties optical properties reorganizationenergy 

分 类 号：O484.41[理学—固体物理] TG174.42[理学—物理]