Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells.

This quantum mechanical study focuses on the designing of twelve bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic properties as donor candidates for organic solar cells (OSCs) and hole transport materials (HTMs) accompanied by enhanced charge mobility for perovskite solar cells (PSCs). have been designed by the substitution of thiophene-bridged end-capped acceptors on both side terminals of reference ( are tailored by adopting the same tactic on one side terminal only. MPW1PW91/6-311G (d,p) has been employed for all computational simulations. revealed the highest λ at 639 nm in dichloromethane (DCM) solvent with the lowest of 1.78 eV and dipole moment (20.74 D) in the solvent phase, showing excellent miscibility as compared to the reference. All designed chromophores demonstrated higher estimated and power conversion efficiency (PCE) when compared to , suggesting their prominent operational efficiency. Among all, manifested the highest PCE (47.86%). portrayed the highest electron mobility (0.0041573 eV) and exhibited the highest hole mobility (0.0047178 eV). The outcomes highlight the adequacy of the planned strategies, paving a new route for the development of small-molecule HTMs for PSCs and donor contributors for OSCs.