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

Mustafa KURBAN

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

Makale detayları

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

Yazarlar:

Mustafa KURBAN

Yayıncı:

Kutbilge Akademisyenler Derneği

Dergi:

Bilge International Journal of Science and Technology Research 2019 Vol.3 Issue 0, pp.40-44

Belge Tipi:

Makale

Yayın Tarihi:

12/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000892951

Sıklık:

İki Yıllık

eISSN:

2651-4028

pISSN:

2651-401X

DOI:

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

Özet:

 


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).



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Makale detayları

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

Yazarlar: Mustafa KURBAN

Yayıncı: Kutbilge Akademisyenler Derneği

Dergi: Bilge International Journal of Science and Technology Research 2019 Vol.3 Issue 0, pp.40-44

Belge Tipi: Makale

Yayın Tarihi: 12/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000892951

Sıklık: İki Yıllık

eISSN: 2651-4028

pISSN: 2651-401X

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

Sayı

Yazarlar:

Mustafa KURBAN

Yayıncı:

Kutbilge Akademisyenler Derneği

Dergi:

Bilge International Journal of Science and Technology Research 2019 Vol.3 Issue 0, pp.40-44

Belge Tipi:

Makale

Yayın Tarihi:

12/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000892951

Sıklık:

İki Yıllık

eISSN:

2651-4028

pISSN:

2651-401X

DOI:

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