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A computational study of anisotropic charge transport in air-stable fluorinated benzobisbenzothiophene (FBBBT) derivatives
A computational study of anisotropical charge transport properties of fluorinated benzobisbenzothiohphene derivatives ( FBBBT ) is presented. The values of I P adia of all FBBBTs are found in the range of 6.00–6.20 eV inferring the fact that the investigated compounds have ambient air-stability. In...
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Published in: | Journal of molecular modeling 2020-01, Vol.26 (1), p.14-14, Article 14 |
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Main Authors: | , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | A computational study of anisotropical charge transport properties of fluorinated benzobisbenzothiohphene derivatives (
FBBBT
) is presented. The values of
I
P
adia
of all FBBBTs are found in the range of 6.00–6.20 eV inferring the fact that the investigated compounds have ambient air-stability. In addition, the energy levels of
FBBBT
s are found to be lower than those of benzobisbenzothiophene (
BBBT
) compound indicating higher charge carrier stability in the former. Hirshfield surface analyses showed that, in all the studied compounds, the principal identifiable interaction were mostly due to F⋯H and H⋯H intermolecular couplings with no contribution from S⋯S bondings. The calculated maximum
μ
hole
(
μ
elec
) value of the compounds
FBBBT-a
and
FBBBT-b
was found to be 0.483 (0.794) cm
2
V
− 1
s
− 1
and 0.688 (0.542) cm
2
V
− 1
s
− 1
respectively in the direction of transistor channel (Φ = 93.39
∘
(273.30
∘
) for
FBBBT-a
and Φ = 92.24
∘
/272.72
∘
for
FBBBT-b
). For
FBBBT-c
, the maximum
μ
elec
(
μ
hole
) value of 0.933 (0.233) cm
2
V
− 1
s
− 1
appeared for Φ = 0
∘
/179.90
∘
. In addition, the compounds
FBBBT-a
and
FBBBT-b
possess two additional fluorine atoms attached at the X positions in the backbone, which result in an increment in
μ
elec
values (1.4 times and 0.78 times higher than
μ
hole
) in these two compounds at a particular crystal direction. |
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ISSN: | 1610-2940 0948-5023 |
DOI: | 10.1007/s00894-019-4251-9 |