Heliyon (Oct 2023)
Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)
Abstract
Despite the fact that n-corannulene oligomers (n = 1–4) have a variety of electronic and optical properties, including the ability to be tuned and the potential to be used as light-harvesting materials, there has not been a computational assessment of their structural, electronic, and optical properties. Herein, a computational evaluation of the concerned materials regarding their potent use in solar cell technology has been conducted via DFT/CAM-B3LYP and M062X/6-311+G level of theory. It was observed that the calculated 1st frequency of the n-Corannulene (n = 1–4) were 144.15, 106.36, 48.96 and 42.21 respectively. Notably, the computed cohesive energy value increased as the number of Corannulene units increases while the electronic characteristics revealed that the chemical activity of the structures increased as the number of oligomers rose. Both calculation techniques demonstrate that the number of n-Corannulene oligomers increases the HOMO energy while decreasing the LUMO energy based on the external electric field (EF) effect. The findings demonstrated that as EF intensity increases, the energy gap (Eg/eV = |EHOMO-ELUMO|) of these molecular systems decreases which can be attributed to a decrease in the electron transfer potential barrier. The 4-Corannulene systems showed the highest wave length of adsorption for the investigated compound at 546.18 nm, with the highest oscillator strength of 0.2708 and the lowest transition energy of 2.2700 eV, arising from S0–S1 (H-L) and the highest major percentage contribution of 93.34 % in comparison to the investigated compounds. We are hopeful that this research will help experimental researchers understand the potential of n-Corannulene, specifically 4-corannulene, as powerful material for a variety of applications ranging from solar cell, photovoltaic properties and many others.
