Hadi Hamid, Louis Hitler, Gber Terkumbur E, Ogungbemiro Festus O
Department of Chemistry, Physical Chemistry group, Lorestan University, Khorramabad, Iran.
Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria.
Heliyon. 2023 Oct 6;9(10):e20706. doi: 10.1016/j.heliyon.2023.e20706. eCollection 2023 Oct.
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 = |E-E) 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.
尽管n-蒄低聚物（n = 1-4）具有多种电子和光学性质，包括可调节性以及用作光捕获材料的潜力，但尚未对其结构、电子和光学性质进行计算评估。在此，通过DFT/CAM-B3LYP和M062X/6-311+G理论水平，对相关材料在太阳能电池技术中的潜在应用进行了计算评估。结果表明，计算得到的n-蒄（n = 1-4）的第一频率分别为144.15、106.36、48.96和42.21。值得注意的是，计算得到的内聚能值随着蒄单元数量的增加而增加，而电子特性表明，结构的化学活性随着低聚物数量的增加而增加。两种计算技术均表明，基于外部电场（EF）效应，n-蒄低聚物的数量增加会使最高已占分子轨道（HOMO）能量增加，同时使最低未占分子轨道（LUMO）能量降低。研究结果表明，随着EF强度的增加，这些分子体系的能隙（Eg/eV = |E-E|）减小，这可归因于电子转移势垒的降低。对于所研究的化合物，4-蒄体系在546.18 nm处显示出最高的吸附波长，最高振子强度为0.2708，最低跃迁能量为2.2700 eV，源于S0-S1（H-L），与所研究的化合物相比，最大主要贡献百分比为93.34%。我们希望这项研究将有助于实验研究人员了解n-蒄，特别是4-蒄，作为一种强大材料在太阳能电池、光伏特性等多种应用中的潜力。
