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

Authors : Mustafa KURBAN
Pages : 40-44
Doi:10.30516/bilgesci.647894
View : 59 | Download : 15
Publication Date : 2019-12-31
Article Type : Research Paper
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 insert ignore into journalissuearticles values(SCC-DFTB); which is based on the density functional theory insert ignore into journalissuearticles values(DFT); and molecular dynamics insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(F);, Bromine insert ignore into journalissuearticles values(Br); and Iodine insert ignore into journalissuearticles values(I); was studied. Herein, the dipole moments, HOMO, LUMO, bandgap and Fermi energies were searched. Also, the absorbance has been examined by time-dependent insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(-5.44 eV);; the LUMO value was found -2.729 eV, which is coherent with the experimental LUMO value insert ignore into journalissuearticles values(-2.95 eV);. Similarly, the bandgap of F8T2 insert ignore into journalissuearticles values(2.32 eV); was found to be compatible with measured result insert ignore into journalissuearticles values(2.49 eV);. The bandgap for F8T2 increased from 2.32 eV insert ignore into journalissuearticles values(at 0 K); to 3.03 K insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(465 nm);.
Keywords : F8T2, Absorbance, Electronic structure, DFTB

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