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 : 19 | Download : 12

Publication Date : 2019-07-19

Article Type : Research Paper

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