Tsague L Fomekong, Ejuh G W, Ngoupo A Teyou, Assatse Y Tadjouteu, Kamsi R A Yossa, Abe M T Ottou, Ndjaka J M B
University of Yaoundé I, Department of Physics, P.O. Box 812, Yaoundé, Cameroon.
University of Bamenda, National Higher Polytechnic Institute, Department of Electrical and Electronic Engineering, P. O. Box 39, Bambili, Cameroon.
Heliyon. 2023 Sep 3;9(9):e19647. doi: 10.1016/j.heliyon.2023.e19647. eCollection 2023 Sep.
In this paper, a systematic study of the electronic, optical, thermodynamic, optoelectronic, and nonlinear optical properties with RHF, B3LYP, wB97XD and BPBE methods using the cc-pVDZ basis set have been described to investigate the influence of fluorine (F) atom, which is an electron donor, on the circumanthracene (CH). Global reactivity descriptors, hole and electron transport properties were also calculated and compared with other studies on the same molecule. DFT/B3LYP results show that the undoped CH molecule (Egap = 2.135 eV) and its fluorine-doped derivatives (CF and CHF) are semiconducting materials. However, doping the CH molecule with the fluorine atom, partially or totally, favors the creation of a strong donor-acceptor system by considerably reducing its energy gap (Egap). The energy gap values of molecules doped using DFT/B3LYP method are 2.020 eV and 2.081 eV for the CF and CHF molecules, respectively. These gap energies are below 3 eV, which favours the electronic properties of these molecules. They can be used to design organic solar cells. The nonlinear optical parameters were calculated and compared with those of urea. The values of βmol and μ calculated for CF and CHF are higher than those of urea; this shows that these two materials have good nonlinear optical properties and therefore, are very good candidates for the design of optoelectronics and photonics devices. Futhermore, our results show that the perfluorination effect on the circumanthracene molecule increases the hole and electron reorganization energies, the vertical and adiabatic electron affinities and ionization energies, the optoelectronic and nonlinear optical properties, the transition excitation energy and the reactivity indices. The reorganization energies values suggest that these materials have promising transport properties. The natural bond orbital (NBO) analysis was also performed to determine the stability energy and charge delocalization in molecules. The theoretical results of the compounds studied in our work are in agreement with the experimental results. This confirms their molecular structures.
本文描述了使用cc-pVDZ基组，采用RHF、B3LYP、wB97XD和BPBE方法对电子、光学、热力学、光电子和非线性光学性质进行的系统研究，以探讨作为电子供体的氟（F）原子对环蒽（CH）的影响。还计算了全局反应性描述符、空穴和电子传输性质，并与对同一分子的其他研究进行了比较。DFT/B3LYP结果表明，未掺杂的CH分子（能隙Egap = 2.135 eV）及其氟掺杂衍生物（CF和CHF）是半导体材料。然而，用氟原子部分或完全掺杂CH分子，通过大幅降低其能隙（Egap），有利于形成强供体-受体体系。使用DFT/B3LYP方法掺杂的CF和CHF分子的能隙值分别为2.020 eV和2.081 eV。这些能隙能量低于3 eV，有利于这些分子的电子性质。它们可用于设计有机太阳能电池。计算了非线性光学参数，并与尿素的进行了比较。CF和CHF的βmol和μ值高于尿素；这表明这两种材料具有良好的非线性光学性质，因此是光电子和光子器件设计的极佳候选材料。此外，我们的结果表明，对环蒽分子的全氟化效应增加了空穴和电子重组能、垂直和绝热电子亲和能和电离能、光电子和非线性光学性质、跃迁激发能和反应性指数。重组能值表明这些材料具有良好的传输性质。还进行了自然键轨道（NBO）分析，以确定分子中的稳定能和电荷离域。我们工作中研究的化合物的理论结果与实验结果一致。这证实了它们的分子结构。
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