The theoretical investigation of the opto-electronic properties of designed molecules having 2-(2-Methylene-3-oxo-indane-1-ylidene)malononitrile as end-capped acceptors

Abstract

<jats:title>Abstract</jats:title><jats:p>Five acceptor-donor-acceptor molecules having different core units with 2-(2-Methylene-3-oxo-indane-1-ylidene)malononitrile as end capped terminal acceptor unit were designed. The ground state geometries and electronic properties were calculated by using density functional theory (DFT) at MPW1PW91/6-31G(d,p) level of theory. The absorption spectra were computed by using time dependent DFT at MPW1PW91/6-31G(d,p) level of theory. The designed molecules have broad absorption range in visible region. M<jats:sub>3</jats:sub> shows relatively lower band gap so that having high light harvesting efficiency (LHE). The molecules consider as better hole blocking materials in term of high ionization potentials. The reorganization energies calculation of M<jats:sub>1</jats:sub>, M<jats:sub>2</jats:sub> and M<jats:sub>4</jats:sub> manifests that these molecules are the optimal candidate for electron transportation. High value of V<jats:sub>oc</jats:sub> has been observed for molecules which would favorably contribute in power conversion efficiency. M<jats:sub>1</jats:sub>, M<jats:sub>2</jats:sub>, M<jats:sub>4</jats:sub> and M<jats:sub>5</jats:sub> are more stable in terms of absolute hardness and electrostatic potential surfaces. All molecules show good opto-electronic properties in the aspect of their use in photovoltaic application.</jats:p>