{"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 , Anuj Tripathi , Simplice Koudjina , 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":"44 4","pages":"Pages 462-478"},"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 , Anuj Tripathi , Simplice Koudjina , 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\":\"44 4\",\"pages\":\"Pages 462-478\"},\"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}
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.
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.