Theoretical investigation on electronic, optical, and charge transport properties of new anthracene derivatives

[Display omitted] •The calculated absorption spectrum of AVB shows the vibrational states of the excited electronic state.•The calculated and experimental PL spectra of AVB and AV2B are in good agreement.•The higher hole mobility of AVB is obtained for higher transfer integral.•The increasing of the...

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Bibliographic Details
Published in:Computational and theoretical chemistry 2015-12, Vol.1073, p.123-130
Main Authors: Touhami, A., Chaabane, R. Ben, Allouche, A.R.
Format: Article
Language:English
Subjects:
Anthracene derivative
Charge-transport
Chemical Physics
Mobility
Physics
Time dependant density functional theory
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Summary:[Display omitted] •The calculated absorption spectrum of AVB shows the vibrational states of the excited electronic state.•The calculated and experimental PL spectra of AVB and AV2B are in good agreement.•The higher hole mobility of AVB is obtained for higher transfer integral.•The increasing of the number of PPV units and Ag3 metal leads to higher mobilities and conductivities. The electronic structures and charge transport properties of the two new anthracene-core conjugated molecules, 1-(9-anthrylvinyl)-4-benzyloxybenzene (AVB) and 1,4-bis(9-anthrylvinyl)benzene (AV2B) and its derivatives, were investigated by using density functional theory (DFT), which was compared with experimental results. AVB and AV2B derivatives were supposed to be ones of the conductive materials for organic and hybrid applications because of their optoelectronic and electrical properties. The impact of substituents on gap energies and charge mobilities were explored based on TDDFT and Marcus theories, respectively. The calculated results showed that the hole mobility for AVB was high as compared with the AV2B molecule, which was related to the electrical properties. For improving its characteristics, the charge transport properties of AV2B can be significantly tuned via introducing different substituents. Therefore, the hole reorganization energy (λ+) decreased by increasing the number of PPV units and introducing Ag3 metal, which was 0.154 for AV2BPPV3TA3 compared with 0.230 for AV2B; so the hole mobility μ+ which is in inverse ratio to λ+ will be higher.
ISSN:2210-271X
2210-2728
DOI:10.1016/j.comptc.2015.09.024