探索萘二炔薄片的光学特性：第一原理研究。

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2024-10-04 DOI:10.1016/j.jmgm.2024.108877

Roya Majidi

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引用次数: 0

摘要

萘二炔薄片是一种由萘环和乙炔连接组成的二维碳基结构。研究人员利用密度泛函理论研究了萘二乙烯薄片的光学特性。结果表明，这种薄片因其介电常数高而适用于储能系统。萘二炔的介电常数高于石墨烯。根据介电函数计算了折射率、吸收、反射和透射系数。在平行极化的宽能量范围内观察到了显著的光吸收现象。这种材料的透明度在其反射和透射常数中体现得非常明显，尤其是在高能量区域。研究结果表明，萘二炔薄片有望用于纳米电子学和光电子学。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Exploring the optical properties of naphdiyne sheet: First-principles study

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Exploring the optical properties of naphdiyne sheet: First-principles study

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.

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

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.