Density functional theory study on the electronic structures and spectral properties of 3,5-Dimethylanisole dye sensitizer for solar cell applications

Abstract

This paper provides a combination of experimental and theoretical work on the molecular structure and vibrational analysis of 3,5-Dimethyanisole (3,5-DMA). The FT-IR and FT-Raman spectra of the 3,5-DMA compound in the solid phase were observed in the 4000–400 cm−1 and 4000–100 cm−1 ranges, respectively. The structural and spectroscopic data of the molecules in the ground state were analyzed using Density Functional Theory Methods (DFT) employing B3LYP with 6–31 + G (d,p) and cc-pVTZ basis sets. DFT (B3LYP/6–31 + G (d,p) calculations were used to yield energy, optimize structures, harmonic vibrational frequencies, IR intensities, and Raman activities. Related to the theoretical analysis of 3,5-Dimethylanisole based donor-pi-acceptor (D-PI-A) dyes using time-dependent approaches, where the donor is benzene, triphenylamine (TPA) and the electron acceptor is CN, COOH, NO2. The HOMO-LUMO analysis is used to calculate the energy gap, ionization potential, electron affinity, global hardness, and chemical potential. Charge distribution analysis, Thermodynamic and magnetic properties are some of the characteristics that can be found for the title compound. Furthermore, electronic spectra and Non-Linear Optical (NLO) properties of 3,5-DMA and its dyes are simulated.