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

Asmaa Harmouzi (1) , Mohammed Bouachrine (2, 3) , Philippe Guionneau (4) , Alexandre Fargues (4) , Abdesselam Belaaraj (1)

1 LP2MS - Laboratoire de Physique des Matériaux et Modélisation des Systèmes
2 Molecular Chemistry and Natural Substances Laboratory
3 EST Khenifra
4 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

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.

Mots clés: Absorption bands; Frontier molecular orbitals; Band gap energy; TD-DFT

Domaines: Matériaux

Asmaa Harmouzi, Mohammed Bouachrine, Philippe Guionneau, Alexandre Fargues, Abdesselam Belaaraj. Optical Properties of (C2H5C6H4NH2)2ZnBr2 Complex: Experimental and Quantum Chemical Studies. Russian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii, 2021, 95 (9), pp.1864-1870. ⟨10.1134/S0036024421090028⟩. ⟨hal-03379927⟩