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

Yıl 2019, Cilt: 2 Sayı: 1, 32 - 36, 19.07.2019

Dyari Mamand

Öz

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.

Anahtar Kelimeler

**, hf, dft

Kaynakça

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