{"title":"Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers","authors":"","doi":"10.1016/j.cplett.2024.141644","DOIUrl":null,"url":null,"abstract":"<div><div>To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424005864","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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