- Journal of Physical Chemistry and Functional Materials
- Vol: 2 Issue: 1
- Determination the band gap energy of poly benzimidazobenzophenanthroline and comparison between HF a...
Determination the band gap energy of poly benzimidazobenzophenanthroline and comparison between HF and DFT for three different basis sets
Authors : Dyari Mamand
Pages : 32-36
View : 10 | Download : 6
Publication Date : 2019-07-19
Article Type : Research
Abstract :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.Keywords : **, hf, dft