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 resul...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.展开更多
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
文摘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.
