Benzodithiophene (BDT) and benzodiselenophene (BDSe) isomers’ charge transport properties for organic optoelectronic devices

IF 2.1 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Sulfur Chemistry Pub Date : 2023-02-02 DOI:10.1080/17415993.2023.2173009

Vipin Kumar , Anuj Tripathi , Simplice Koudjina , Prabhakar Chetti

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引用次数: 1

Abstract

This study's primary objective is to give a thorough examination of the comparative charge transport and optoelectronic characteristics of all conceivable isomers of benzodithiophene (BDT) and benzodiselenophene (BDSe). Density Functional Theory (DFT) simulations have been performed on all the possible isomers of benzodithiophene (BDT) and benzodiselenophene (BDSe) and results are compared with corresponding experimental known isomers. The absorption energies and HOMO–LUMO energy levels were predicted by Time-Dependent Density Functional Theory (TD–DFT). Electron and hole Reorganization Energies (RE), Hole Extraction Potential (HEP) and Electron Extraction Potential (EEP), Ionization Potentials (IP) and Electron Affinities (EA) of all the isomers are reported. The UV–visible absorption of BDT and BDSe isomers are between 250–417 nm and 290–445 nm respectively. Comparatively, the simulated hole and electron reorganization energy of all the BDT and BDSe isomers have low values and hence expected applications in the field of Organic Optoelectronic Devices.

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苯二噻吩(BDT)和苯二噻吩(BDSe)异构体在有机光电器件中的电荷输运性质

本研究的主要目的是对苯并二噻吩（BDT）和苯并二硒（BDSe）的所有可能异构体的比较电荷传输和光电特性进行彻底的研究。对苯并二噻吩（BDT）和苯并二硒（BDSe）的所有可能的异构体进行了密度泛函理论（DFT）模拟，并将结果与相应的实验已知异构体进行比较。利用时间相关密度泛函理论（TD–DFT）预测了吸收能和HOMO–LUMO能级。报道了所有异构体的电子和空穴重组能（RE）、空穴萃取电位（HEP）和电子萃取电位（EEP）、电离电位（IP）和电子亲和性（EA）。BDT和BDSe异构体的紫外-可见吸收在250–417之间 nm和290–445 nm。相比之下，所有BDT和BDSe异构体的模拟空穴和电子重组能都具有较低的值，因此有望在有机光电器件领域得到应用。图形摘要

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来源期刊

Journal of Sulfur Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

4.10

自引率

9.10%

发文量

审稿时长

6-12 weeks

期刊介绍： The Journal of Sulfur Chemistry is an international journal for the dissemination of scientific results in the rapidly expanding realm of sulfur chemistry. The journal publishes high quality reviews, full papers and communications in the following areas: organic and inorganic chemistry, industrial chemistry, materials and polymer chemistry, biological chemistry and interdisciplinary studies directly related to sulfur science. Papers outlining theoretical, physical, mechanistic or synthetic studies pertaining to sulfur chemistry are welcome. Hence the target audience is made up of academic and industrial chemists with peripheral or focused interests in sulfur chemistry. Manuscripts that truly define the aims of the journal include, but are not limited to, those that offer: a) innovative use of sulfur reagents; b) new synthetic approaches to sulfur-containing biomolecules, materials or organic and organometallic compounds; c) theoretical and physical studies that facilitate the understanding of sulfur structure, bonding or reactivity; d) catalytic, selective, synthetically useful or noteworthy transformations of sulfur containing molecules; e) industrial applications of sulfur chemistry; f) unique sulfur atom or molecule involvement in interfacial phenomena; g) descriptions of solid phase or combinatorial methods involving sulfur containing substrates. Submissions pertaining to related atoms such as selenium and tellurium are also welcome. Articles offering routine heterocycle formation through established reactions of sulfur containing substrates are outside the scope of the journal.