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• W2015303401 abstract "ABSTRACT We apply quantum-chemical techniques to investigate the variation in electronic, optical, and charge transport properties upon the change of the chemical structure of 2,1,3-benzothiadiazole-based derivative. Calculated results suggest that, with respect to the pristine molecule, the absorption/emission spectrum of phenanthrene-substituted derivative exhibits blue shift due to the increase of the energy gap for the frontier molecular orbitals involved in the absorption/emission transition. Also, phenanthrene-substituted derivative could be used as hole transport material in organic light-emitting diodes from the charge-hopping model. Finally, we found that the stability of phenanthrene-substituted derivative is better than that of the pristine molecule. KEYWORDS: 2,1,3-benzothiadiazoleelectronic and optical propertiesreorganization energystability ACKNOWLEDGMENTS We are grateful for financial support from the Education Office of Jilin Province (No. 2010142) and the Institute Foundation of Siping City (No. 2010009). In addition, we thank State Key Laboratory of Theoretical and Computational Chemistry of Jilin University for providing program supports. Notes Ev = the vertical excitation energies (in eV). λabs/λem = the maximum absorption/emission wavelength (in nm). f = the oscillator strength." @default.
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• W2015303401 date "2012-01-01" @default.
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• W2015303401 title "Electronic, Optical, and Charge Transport Properties of New 2,1,3-Benzothiadiazole-Based Derivative for Organic Light-Emitting Diodes" @default.
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• W2015303401 doi "https://doi.org/10.1080/00387010.2011.581324" @default.
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