Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation

A new series of triphenylamine (TPA)-based organic dyes (A1-A4) are characterized and implemented as photosensitizers for dye-sensitized solar cells (DSSCs). In the modern-day examines, four tuning organizations of electron acceptor were designed based on TPC-1. The dye molecules contain A1, A2, A3, and A4, linked on TPA, stilbene (St). TPA, St, and cyanoacrylic acid (CA) functioned as an electron donor (D), spacer (π), and acceptor (A), respectively, to form a D-π-A structure. The overall performance of three functionals, Becke’s three parameters, Lee-Yang and Parr (B3LYP), Coulomb-attenuating method-B3LYP (CAM-B3LYP), and Head-Gordon model (ωB97XD) has been evaluated in absorption spectra for TPC-1. The computed results of CAM-B3LYP has nearest absorption spectra for TPC-1. Consequently, CAM-B3LYP has been selected for further studied at A1-A4 dyes. Theoretical studies have been implemented to look into the photovoltaic (PV) properties of these molecules in DSSCs. Furthermore, PV presentation of dye molecules depends on the acceptor category. Electronic charge distribution and the intramolecular charge transfer (ICT) within the dye molecules have been determined through a computational approach in density functional theory (DFT) and time-dependent-DFT (TD-DFT) method. Non-linear optical (NLO) property of the designed dyes can be derived as the dipole moment, polarizability, and first-order hyperpolarizability. The calculated value of A1 dye is the best candidate for NLO activity. Moreover, PV performance of the electronic charge transfer, the driving force of electron injection, dye regeneration, and light-harvesting efficiency (LHE) have been performed in A1-A4 dyes. The calculated end result exhibits that A1 and A2 dyes have been called a great applicant for DSSC application. Finally, A1 and A2 dye molecules may act as brilliant in electron acceptors tuning for optoelectronic applications.