Determination the band gap energy of poly benzimidazobenzophenanthroline and comparison between HF and DFT for three different basis sets

Dyari MAMAND

Makale detayları

Determination the band gap energy of poly benzimidazobenzophenanthroline and comparison between HF and DFT for three different basis sets

Yazarlar:

Dyari MAMAND

Yayıncı:

Niyazi BULUT

Ana Başlıklar:

Fizik

Dergi:

Journal of Physical Chemistry and Functional Materials 2019 Vol.2 Issue 1, pp.32-36

Belge Tipi:

Makale

Yayın Tarihi:

7/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000492813

Sıklık:

İki Yıllık

eISSN:

2651-3080

pISSN:

2651-3080

Özet:

 


Nowadays the most important
method and stimulation approximation is Density functional theory and
Hartree-Fock approximation in quantum mechanical theory used in chemistry and
physics. For explore the electronic construction of many-body frameworks,
specific molecules, particles, atoms and the dense stages with this hypothesis.
Quantum computational theory depended on electron density. the possessions of a
many-electron framework can be controlled by utilizing functionals, for example,
functions of another function. Hypothetical examinations were performed
utilizing the Hartree-Fock hypothesis and Density Functional Theory at B3LYP
dimension of hypothesis at 3-21G, 6-31G* and 6-311G in the Gaussian program.
The assimilation and photoconduction properties of the conjugated polymer benzimidazobenzophenanthroline.
BBL, are considered. The enduring state photoconductivity was estimated as a
component of photon energy, electric field, temperature. The photocurrent
reaction as a component of energy goes before the ingestion and demonstrates an
expansive tail around the bandgap as opposed to the sharp absorption edge close
1.9 eV.


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Makale detayları

Determination the band gap energy of poly benzimidazobenzophenanthroline and comparison between HF and DFT for three different basis sets

Yazarlar: Dyari MAMAND

Yayıncı: Niyazi BULUT

Ana Başlıklar: Fizik

Dergi: Journal of Physical Chemistry and Functional Materials 2019 Vol.2 Issue 1, pp.32-36

Belge Tipi: Makale

Yayın Tarihi: 7/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000492813

Sıklık: İki Yıllık

eISSN: 2651-3080

pISSN: 2651-3080

Sayı

Yazarlar:

Dyari MAMAND

Yayıncı:

Niyazi BULUT

Ana Başlıklar:

Fizik

Dergi:

Journal of Physical Chemistry and Functional Materials 2019 Vol.2 Issue 1, pp.32-36

Belge Tipi:

Makale

Yayın Tarihi:

7/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000492813

Sıklık:

İki Yıllık

eISSN:

2651-3080

pISSN:

2651-3080