Quantum chemical investigation of Z-shaped heptazethrenes derivatives with detailed structural parameters and singlet fission for photovoltaic applications

Abstract

A variety of organic solar cells has been discovered, but there is a need for efficient optoelectronic material to obtain high power conversion efficiency. In this study, we derived new molecules from Z-shaped heptazethrene. We measured its photovoltaic parameters, including frontier molecular orbitals (where the energy gap decreases to 16% as compared to the reference), molecular electrostatic potential maps (more nucleophilic core), the density of states (partial and total), absorbance in Vis-IR region (in the range of 650–1000 nm), transition density matrix, and hole-electron mobility in terms of reorganization energy that showed 11% higher electron mobility (λe) and 52% higher hole mobility (λh) as compared to the reference. A comparable power conversion efficiency (∼9%) is obtained from a single photon. Using the concept of singlet fission, we can increase the efficiency twice using a single photon (based on the diradical character of the molecule). The diradical character of the entitled molecules was also calculated. The designed molecules fulfil the criteria of singlet fission that generate two excited triplets from a single photon (ES1>2ET1). The designed molecules are more stable than the reference indicated by the singlet-triplet energy gap, which is 37% higher. Hence this work assists the researcher in enhancing the efficiency of the solar cell.