Department of Chemistry, National Institute of Technology (NIT), Kurukshetra 136119, India.
Laboratory of Theoretical Chemistry and Molecular Spectroscopy (LACTHESMO), National University of Science, Technology, Engineering and Mathematics (UNSTIM), BP 2282 Goho Abomey, Benin.
Spectrochim Acta A Mol Biomol Spectrosc. 2023 Apr 5;290:122266. doi: 10.1016/j.saa.2022.122266. Epub 2022 Dec 20.
The primary goal of this work is to provide a comprehensive analysis of the charge transport and optoelectronic characteristics of all the isomers of benzodifuran (BDF) for organic electronic devices in order to suggest qualified materials/candidates for organic photovoltaic devices. Density functional theory (DFT) calculations were performed for all possible isomers of BDF and results are compared with corresponding experimental known isomers. Time Dependent-Density Functional Theory (TD-DFT) is used for the calculation of the absorption and HOMO-LUMO energy levels. To characterize the electronic charge transport state in these isomers, the ionization potentials (IP), reorganization energies (hole and electron), and electron affinities (EA) of all the isomers are investigated. Comparatively, all the BDF isomers are having low electron and hole reorganization energies and hence they can be used in the organic electronic material fabrication.
这项工作的主要目标是全面分析苯并二呋喃（BDF）所有异构体的电荷输运和光电特性，以便为有机光伏器件提供合格的材料/候选材料。对 BDF 的所有可能异构体进行了密度泛函理论（DFT）计算，并将结果与相应的实验已知异构体进行了比较。使用时间相关密度泛函理论（TD-DFT）来计算吸收和 HOMO-LUMO 能级。为了表征这些异构体中的电子电荷输运状态，研究了所有异构体的电离势（IP）、重组能（空穴和电子）和电子亲和力（EA）。相比之下，所有 BDF 异构体的电子和空穴重组能都较低，因此可用于有机电子材料的制造。
