HARMOUZI, Asmaa; BOUACHRINE, Mohammed; GUIONNEAU, Philippe; FARGUES, Alexandre; BELAARAJ, Abdesselam

doi:10.1134/S0036024421090028

Métadonnées

Afficher la notice complète

Licence d’utilisation du document

HARMOUZI, Asmaa
Laboratoire de Physique des Matériaux et Modélisation des Systèmes [LP2MS]

BOUACHRINE, Mohammed
Molecular Chemistry and Natural Substances Laboratory
EST Khenifra

GUIONNEAU, Philippe
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

Langue

Article de revue

Ce document a été publié dans

Russian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii. 2021-09, vol. 95, n° 9, p. 1864-1870

MAIK Nauka/Interperiodica

Résumé en anglais

This study aims to develop a new type of semiconductor materials. In this context, the coordination complex (CH 3-CH 2-C 6 H 4-NH 2) 2 ZnBr 2 material was subjected to UV-Vis spectroscopy and the dependent theoretical density functional theory (TD-DFT) studies. The optical properties such optical absorption, band gap and molecular orbital energies are determined and discussed. The experimental results and theoretical conclusions appear to be in good agreement. Although we checked that the experimental molecular geometry is predicted correctly using the (TD-DFT) method. The molecular electrostatic potential (MEP) was calculated to predict physicochemical properties. The molecular composition of HOMO-LUMO and their band gap energies are represented in order to explain the activity of the title compound. So, the studied material seems to have a semiconductor behavior.< Réduire

Mots clés en anglais

Absorption bands

Frontier molecular orbitals

Band gap energy

TD-DFT

Métadonnées

Licence d’utilisation du document

Optical Properties of (C2H5C6H4NH2)2ZnBr2 Complex: Experimental and Quantum Chemical Studies

Langue

Ce document a été publié dans

Résumé en anglais

Mots clés en anglais

DOI

Origine

Unités de recherche