Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties

In this study, the computational studies of the PO3H2, CONHOH, and SO2H (A1-A3) molecules were investigated for optoelectronic applications on the basis of tetrahydroquinoline (C1-1) dye. Besides, a detailed calculation of the molecular structures, energy levels, driving force of injection, regeneration, non-linear optical ( NLO) property, chemical hardness, excitation binding energy, light-harvesting efficiency (LHE), absorption spectra, and photovoltaic (PV) parameters were all discussed in details using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. The optoelectronic properties of C1-1-based A1-A3 molecules are originated to be tuned by changing the position of the acceptor. To get a maximum absorption spectrum of C1-1, Becke's three-parameter and Lee-Yang-Parr (B3LYP), Coulomb-attenuating method-B3LYP (CAM-B3LYP), and Head-Gordon model (omega B97XD) were used for the TD-DFT method. Results reveal that the TD-omega B97XD and 6-31G(d) combined functionals were provided reliable effects to the C1-1. Therefore, absorption spectra of the A1-A3 dyes were followed by the TD-omega B97XD/6-31G( d) techniques. The designed A1 (PO3H2) dye displayed a smaller energy gap and red-shifted broadened spectra than the other dyes and C1-1 can be utilized to get a better PV properties. In addition, NLO properties of the A1-A3 chromophores were calculated by the polarizability and first-order hyperpolarizability. Consequently, A1 dye has a superior value of the NLO activity. This study will deliver a valuable reference to the upcoming molecular proposal of tetrahydroquinoline dyes for optoelectronic applications.

Automated summary

This study investigates the computational studies of PO3H2, CONHOH, and SO2H molecules for optoelectronic applications based on tetrahydroquinoline dye. The molecular structures, energy levels, optical properties, and photovoltaic parameters are discussed in detail using density functional theory methods. The results show that the optoelectronic properties of the molecules can be tuned by changing the acceptor position. The TD-omega B97XD and 6-31G(d) combined functionals provide reliable effects for the dye C1-1. The A1 dye with PO3H2 exhibits better photovoltaic properties. Additionally, the NLO properties of the A1-A3 chromophores are calculated. This study provides valuable reference for the molecular proposal of tetrahydroquinoline dyes in optoelectronic applications.