Chemically functionalized diamanes - A new class of hybrid 2D materials: DFT insight into crystal, mechanical, and electronic properties

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of Physics and Chemistry of Solids Pub Date : 2024-10-22 DOI:10.1016/j.jpcs.2024.112395
R. Kevorkyants , D.S. Shtarev
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Abstract

This work describes crystal and electronic structures of a new class of 2D hybrid organic-inorganic compounds based on AB-stacked diamane. Seven members thereof are considered: methyl-, pyrrolyl-, 1,2,4-triazolyl-, phenyl-, pyridinyl-, and pyrimidinyl-substituted (two isomers) diamane. DFT calculations show that an electronic structure of diamane can be modulated by organic functional groups. The chemically functionalized diamanes are semiconductors with HSE06 electronic bandgaps falling in the range [2.09–4.91] eV. Other means of diamane electronic structure tuning include variation of coverage of a diamane surface by substituents, mixing of substituents and changing their mutual orientation. Based on the obtained results we conclude that the functionalized diamanes may serve as photovoltaic materials operable in Vis and near UV spectral regions. Owing to a similarity of the aromatics-substituted diamanes to low-dimensional hybrid metal halide perovskites with aromatic organic cations the former could be photoluminescent. An enhanced resistance of the investigated materials to water is expected.
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化学功能化二元胺--一类新型混合二维材料:晶体、机械和电子特性的 DFT 见解
这项研究描述了一类基于 AB 层二元烷的新型二维有机-无机杂化化合物的晶体和电子结构。研究考虑了其中的七个成员:甲基、吡咯基、1,2,4-三唑基、苯基、吡啶基和嘧啶基取代(两种异构体)的二烷。DFT 计算表明,二烷烃的电子结构可以通过有机官能团进行调节。化学官能化的二烷烃是半导体,其 HSE06 电子带隙在 [2.09-4.91] eV 范围内。二元胺电子结构调整的其他方法包括改变二元胺表面的取代基覆盖范围、混合取代基以及改变取代基的相互取向。根据所获得的结果,我们得出结论:功能化二元胺可作为光伏材料在可见光和近紫外光谱区工作。由于芳香族取代的二元胺与带有芳香族有机阳离子的低维混合金属卤化物包晶类似,前者可以发光。预计所研究材料的耐水性会增强。
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来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
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