Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics.

Abstract

Herein theoretical study, we designed sixteen conjugated arylated α,βunsaturated carbonyl thiophene based compounds by using density functional theory (DFT) and time-dependent (TD) density functional theory at modified Perdue Wang density functionalMPW1PW91functional with6-31G (d, p)basis set. Ground and excitedstate geometries, electronic and photophysical characteristics of designed molecules are evaluated by assuming the electron-donating and electron-withdrawing effects of the substituents that are attached to these newly designed molecules. Furthermore, calculation of vibrational spectra, time-dependent effect, isotopic substitution effect and force constant along with thermodynamic quantities are also carried out by using MOPAC (Molecular Orbital Package) with strong implementation of semi empirical Hamiltonians. The results reveal that our designed molecules can be a good candidates for electroluminescent and optoelectronic devices for further fabrication of solar cell devices.