The effects of a single atom substitution and temperature on electronic and photophysical properties F8T2 organic material

Year 2019, , 40 - 44, 31.12.2019

Mustafa Kurban

https://doi.org/10.30516/bilgesci.647894

Cited By: 1

Abstract

The electronic and photophysical features
of F8T2 organic semiconductor-based
on a single atom substitution and temperature have been carried out by the
self-consistent charge density-functional based tight-binding (SCC-DFTB) which
is based on the density functional theory (DFT) and molecular dynamics (MD)
methods. First of all, the heat
treatment was carried out on the F8T2 from 50 K to 600 K. After that, the optoelectronic
features of F8T2 by substitution of some nonmetallic single atoms, such as
Fluorine (F), Bromine (Br) and Iodine (I) was studied. Herein, the dipole moments, HOMO, LUMO, bandgap and
Fermi energies were searched. Also, the absorbance has been examined by
time-dependent (TD)-DFTB. The obtained results of F8T2 were compared to
experimental results. The HOMO value
was found as -5.045 eV, which is compatible with its experimental value (-5.44
eV); the LUMO value was found -2.729 eV, which is coherent with the
experimental LUMO value (-2.95 eV). Similarly, the bandgap of F8T2 (2.32 eV) was
found to be compatible with measured result (2.49 eV). The bandgap for F8T2
increased from 2.32 eV (at 0 K) to 3.03 K (at 663.38 K) which is about 0.71 eV
wide than that of F8T2 at 0 K. The maximum absorbance is found as 437 nm which
is very well matched with experimental value (465 nm).

Keywords

F8T2, Absorbance, Electronic structure, DFTB

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