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

IF 2.1 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Vipin Kumar , Anuj Tripathi , Simplice Koudjina , Prabhakar Chetti
{"title":"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","authors":"Vipin Kumar ,&nbsp;Anuj Tripathi ,&nbsp;Simplice Koudjina ,&nbsp;Prabhakar Chetti","doi":"10.1080/17415993.2023.2173009","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2023-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Benzodithiophene (BDT) and benzodiselenophene (BDSe) isomers’ charge transport properties for organic optoelectronic devices\",\"authors\":\"Vipin Kumar ,&nbsp;Anuj Tripathi ,&nbsp;Simplice Koudjina ,&nbsp;Prabhakar Chetti\",\"doi\":\"10.1080/17415993.2023.2173009\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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.</p></div>\",\"PeriodicalId\":17081,\"journal\":{\"name\":\"Journal of Sulfur Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2023-02-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Sulfur Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S1741599323000156\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Sulfur Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S1741599323000156","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 1

摘要

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
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Benzodithiophene (BDT) and benzodiselenophene (BDSe) isomers’ charge transport properties for organic optoelectronic devices

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.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Sulfur Chemistry
Journal of Sulfur Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
4.10
自引率
9.10%
发文量
38
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信