Theoretical Investigation of Efficient 3-Hydroxychromone-Based Donors for Organic Photovoltaics

In photovoltaics, small molecules may yield a comprehensive structure, greater flexibility in the manufacturing of the products, and high purity even though power conversion efficiency is lower than polymers. The production of thin-film, dye-sensitized photovoltaics, and organic photovoltaics improved cell performance. In our work, a series of derivatives based on 3-hydroxychromone (HC) have been designed (R1, R2, R3, R4, R5, R6, R7, R8, and R9). We have enhanced the efficiency of HC-based benzo-furan hydroxychromone by introducing different substitutions. Derivatives of HC appear to become the most common fluorescent sample molecules. The electronic structure and absorption, as well as fluorescence spectra of these derivatives, have been observed by applying density functional theory (DFT) and time-dependent-DFT methods to determine potential of these donors for organic photovoltaics. By using DFT and TDDFT methods, the configurations of both states S₀ and S₁, and their derivatives have been optimized consequently, through B3LYP functional at the basis set of 6–311++G(d). The functional mPW1PW91 has been chosen for calculating the absorption as well as fluorescence characteristics of each molecule. Dimethyl sulfoxide (DMSO) with the polarizable continuum model (PCM) has been used as a solvent. The findings of this study suggest that a high photovoltaic yield could be achieved by fabricating solar cells with these donor molecules in focus.