Impact of Cyano and Fluorine Group Functionalization on the Optoelectronic and Photovoltaic Properties of Donor-Acceptor-π-Acceptor Benzothiadiazole Derived Small Molecules: A DFT and TD-DFT Study
Year: 2023
Type: article
Abstract: Solar cells based on p-conjugated donor-acceptor (D-A) organic molecular systems are a promising alternative toconventional electrical energy generation.D-A molecular systems, which have a triphenylamine (TPA) moiety linked with a benzothiadiazole (BTD) moiety, open the potential development of new small molecule donors for bulk heterojunction (BHJ) solar cells.Here, a series of donor-acceptor-π-acceptor (D-A-π-A) small molecule donors (SMD) derived from triphenylamine (TPA) donor and benzothiadiazole (BTD) acceptor building blocks, were designed for BHJ organic solar cells.The small molecule donors SMD1-4 were studied using density functional theory (DFT) and time dependent-DFT (TDDFT) methods, to understand the effect of cyano and fluorine group functionalization on their properties.The effect of structure alteration by cyano and fluorine group functionalization on the optoelectronic properties, the calculated highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) and the HOMO-LUMO gaps were theoretically explored.The V oc (open-circuit photovoltage) and fill factor (FF) for SMD1-4 were obtained with a PC 71 BM acceptor, which showed that these organic small molecules are potential small molecule donors for organic bulk heterojunction solar cells.
Authors: Prabhat Gautam, Anurag Gautam, Neeraj Kumar
Institutions: CMR University, Malla Reddy University, OP Jindal University
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4383343794