Charge transport, optical and nonlinear optical properties of $$\hbox {CF}_{3}$$ CF 3 -substituted acene compounds: a DFT study

Charge transport, optical and nonlinear optical properties of $$\hbox {CF}_{3}$$ CF 3... We present a density functional study to investigate the charge transport properties of $$-\hbox {CF} _{3}$$ - CF 3 -substituted pentacenes (TFMPEN) and tetracenes (TFMTET). Calculated charge carrier mobilities at different relative orientations of the dimers showed that at 3.7 Å translational spacing, the hole mobilities ( $$\mu _{\text{ h }}$$ μ h ) for TFMTET and TFMPEN molecules were found in the range of 1.43–2.16 and $$1.55{-}2.17\,\hbox {cm}^{{2}}$$ 1.55 - 2.17 cm 2 /Vs, respectively, whereas the value of electron mobility ( $$\mu _{\text{ e }}$$ μ e ) for TFMTET and TFMPEN molecules was found in the range of $$0.63{-}1.08\,\hbox {cm}^{{2}}$$ 0.63 - 1.08 cm 2 /Vs. Also at the tilting angle of $$45{^\circ }$$ 45 ∘ , $$\mu _{\text{ e }}$$ μ e for di- and tetra-TFMPEN was found to be more than $$\mu _{\text{ h }}$$ μ h by an order of $$0.2{-}0.5\,\hbox {cm}^{2}$$ 0.2 - 0.5 cm 2 /Vs indicating an enhancement in the n-type character in TFMPEN molecule for such configuration. In addition, the difference in electron and hole reorganization energy reduces with the increase of $$-\hbox {CF}_{3}$$ - CF 3 substituents, inferring an enhancement in the n-type character in the compounds. Computed optical absorption spectra of the TFMTET and TFMPEN molecules appear in both the ultraviolet (UV) and visible regions, and the associated electronic transitions are mostly $$\pi \rightarrow \pi ^{*}$$ π → π ∗ in nature, and on moving from TFMTET to TFMPEN molecules, a bathochromic shift of about $$25{-}30\,\hbox {nm}$$ 25 - 30 nm in the UV region and $$110{-}140\,\hbox {nm}$$ 110 - 140 nm in the visible region was noted at all computational levels. Values of averaged polarizability and polarizability anisotropy are found to be enhanced with substitution of $$-\hbox {CF}_{{3}}$$ - CF 3 group as well as with increase of acene rings. However, first-order hyperpolarizabilities are found to be comparatively larger in mono- and hexa- $$\hbox {CF}_{{3}}$$ CF 3 -substituted molecules than di- and tetra-CF 3-substituted molecules. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Theoretical Chemistry Accounts Springer Journals

Charge transport, optical and nonlinear optical properties of $$\hbox {CF}_{3}$$ CF 3 -substituted acene compounds: a DFT study

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Publisher
Springer Berlin Heidelberg
Copyright
Copyright © 2017 by Springer-Verlag GmbH Germany
Subject
Chemistry; Theoretical and Computational Chemistry; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Atomic/Molecular Structure and Spectra
ISSN
1432-881X
eISSN
1432-2234
D.O.I.
10.1007/s00214-017-2131-x
Publisher site
See Article on Publisher Site

Abstract

We present a density functional study to investigate the charge transport properties of $$-\hbox {CF} _{3}$$ - CF 3 -substituted pentacenes (TFMPEN) and tetracenes (TFMTET). Calculated charge carrier mobilities at different relative orientations of the dimers showed that at 3.7 Å translational spacing, the hole mobilities ( $$\mu _{\text{ h }}$$ μ h ) for TFMTET and TFMPEN molecules were found in the range of 1.43–2.16 and $$1.55{-}2.17\,\hbox {cm}^{{2}}$$ 1.55 - 2.17 cm 2 /Vs, respectively, whereas the value of electron mobility ( $$\mu _{\text{ e }}$$ μ e ) for TFMTET and TFMPEN molecules was found in the range of $$0.63{-}1.08\,\hbox {cm}^{{2}}$$ 0.63 - 1.08 cm 2 /Vs. Also at the tilting angle of $$45{^\circ }$$ 45 ∘ , $$\mu _{\text{ e }}$$ μ e for di- and tetra-TFMPEN was found to be more than $$\mu _{\text{ h }}$$ μ h by an order of $$0.2{-}0.5\,\hbox {cm}^{2}$$ 0.2 - 0.5 cm 2 /Vs indicating an enhancement in the n-type character in TFMPEN molecule for such configuration. In addition, the difference in electron and hole reorganization energy reduces with the increase of $$-\hbox {CF}_{3}$$ - CF 3 substituents, inferring an enhancement in the n-type character in the compounds. Computed optical absorption spectra of the TFMTET and TFMPEN molecules appear in both the ultraviolet (UV) and visible regions, and the associated electronic transitions are mostly $$\pi \rightarrow \pi ^{*}$$ π → π ∗ in nature, and on moving from TFMTET to TFMPEN molecules, a bathochromic shift of about $$25{-}30\,\hbox {nm}$$ 25 - 30 nm in the UV region and $$110{-}140\,\hbox {nm}$$ 110 - 140 nm in the visible region was noted at all computational levels. Values of averaged polarizability and polarizability anisotropy are found to be enhanced with substitution of $$-\hbox {CF}_{{3}}$$ - CF 3 group as well as with increase of acene rings. However, first-order hyperpolarizabilities are found to be comparatively larger in mono- and hexa- $$\hbox {CF}_{{3}}$$ CF 3 -substituted molecules than di- and tetra-CF 3-substituted molecules.

Journal

Theoretical Chemistry AccountsSpringer Journals

Published: Aug 21, 2017

References

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