{"title":"Charge transport and nonlinear optical characteristics of sumanene and heterosumanenes","authors":"Prabhakar Chetti","doi":"10.1007/s12034-025-03420-7","DOIUrl":null,"url":null,"abstract":"<div><p>The main motive of this work is to offer a thorough study of charge transport, optoelectronic and nonlinear optical (NLO) properties of sumanene and its heteroaromatic analogues for organic electronic devices. Density functional theory (DFT) calculations were conducted on sumanene and its heteroaromatic counterparts. The obtained findings were then compared to the known experimental data. The absorption characteristics are simulated using time-dependent-DFT. Reorganization energies (hole and electron), ionization potentials, HOMO–LUMO energy levels, electron affinities, NLO properties of all the molecules are inspected. All of the heteroaromatic analogues of sumanene and its derivatives have low electron and hole reorganization energy, making them suitable for use in the organic electronic devices.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Bulletin of Materials Science","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s12034-025-03420-7","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The main motive of this work is to offer a thorough study of charge transport, optoelectronic and nonlinear optical (NLO) properties of sumanene and its heteroaromatic analogues for organic electronic devices. Density functional theory (DFT) calculations were conducted on sumanene and its heteroaromatic counterparts. The obtained findings were then compared to the known experimental data. The absorption characteristics are simulated using time-dependent-DFT. Reorganization energies (hole and electron), ionization potentials, HOMO–LUMO energy levels, electron affinities, NLO properties of all the molecules are inspected. All of the heteroaromatic analogues of sumanene and its derivatives have low electron and hole reorganization energy, making them suitable for use in the organic electronic devices.
期刊介绍：
The Bulletin of Materials Science is a bi-monthly journal being published by the Indian Academy of Sciences in collaboration with the Materials Research Society of India and the Indian National Science Academy. The journal publishes original research articles, review articles and rapid communications in all areas of materials science. The journal also publishes from time to time important Conference Symposia/ Proceedings which are of interest to materials scientists. It has an International Advisory Editorial Board and an Editorial Committee. The Bulletin accords high importance to the quality of articles published and to keep at a minimum the processing time of papers submitted for publication.
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