Engineering and design of simple models from dye-sensitive of solar cells and photovoltaic cells applications: Theoretical study

Abstract

In this study, the optimization geometric and optoelectronic properties of new structures that based on quater[1,3,4]thiadiazole and benzothiophene were calculated by using density functional theory (DFT) and time-dependent (TDDFT) at B3LYP and the 6-31G(d) basis set. The total energy, orbital (HOMO, LUMO) distributions, the energy gaps, the maximum open circuit voltage, maximum wavelength absorption, vertical absorption energies, and oscillator strengths have been investigated and discussed. We studied and discussed effect the donor group substituents (COH, and CP) and the acceptor group substituents (Br, OH, Cl, F, and CN) on optimization geometric, electronic properties, and optical properties the molecules, we observed that the donor group substituents lead to decrease energy gap and the acceptor group substituents lead to increase energy gap. These changes give alteration of maximum wavelengths absorption from 453.1 to 559.9 nm. Therefore, these compounds have major absorption bands inside the solar spectrum, to give a present better performance for the solar cells and photovoltaic devices.