{"title":"Exploring the optical properties of naphdiyne sheet: First-principles study","authors":"Roya Majidi","doi":"10.1016/j.jmgm.2024.108877","DOIUrl":null,"url":null,"abstract":"<div><div>Naphdiyne sheet is a two-dimensional carbon-based structure composed of naphthyl rings and acetylenic linkages. The optical characteristics of naphdiyne sheets are investigated using density functional theory. The results showed that this sheet is suitable for energy storage systems due to its high dielectric constant. The dielectric constant of naphdiyne is higher than that of graphene. The refractive index, absorption, reflection, and transmission coefficients are calculated based on the dielectric function. A notable optical absorption is observed across a wide energy range for parallel polarization. The transparency of this material is evident in its reflection and transmission constants, particularly in high-energy regions. The findings suggest that the naphdiyne sheets hold promise for use in nanoelectronics and optoelectronics.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"133 ","pages":"Article 108877"},"PeriodicalIF":2.7000,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics & modelling","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1093326324001773","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
引用次数: 0
Abstract
Naphdiyne sheet is a two-dimensional carbon-based structure composed of naphthyl rings and acetylenic linkages. The optical characteristics of naphdiyne sheets are investigated using density functional theory. The results showed that this sheet is suitable for energy storage systems due to its high dielectric constant. The dielectric constant of naphdiyne is higher than that of graphene. The refractive index, absorption, reflection, and transmission coefficients are calculated based on the dielectric function. A notable optical absorption is observed across a wide energy range for parallel polarization. The transparency of this material is evident in its reflection and transmission constants, particularly in high-energy regions. The findings suggest that the naphdiyne sheets hold promise for use in nanoelectronics and optoelectronics.
期刊介绍：
The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design.
As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.
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