Propylenidene: A novel metallic carbon monolayer with unconventional ring topology

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-09-01 DOI:10.1016/j.ssc.2025.116121

José A.S. Laranjeira , K.A.L. Lima , Nicolas F. Martins , Luis A. Cabral , L.A. Ribeiro Junior , Julio R. Sambrano

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引用次数: 0

Abstract

Two-dimensional (2D) carbon allotropes have drawn significant interest owing to their impressive physical and chemical characteristics. Following graphene’s isolation, a wide range of 2D carbon materials has been suggested, each with distinct electronic, mechanical, and optical traits. Rational design and synthesis of new 2D carbon structures hinge on experimentally reported precursors. Here, we present a 2D carbon allotrope, propylenidene (PPD), originating from bicyclopropylidene. PPD forms a rectangular lattice with 3, 8, and 10-membered carbon rings. Density functional theory (DFT) simulations investigate its structural, electronic, mechanical, and optical properties. Our study shows PPD to be metallic. PPD exhibits absorption in the infrared and visible range, showing directional dependence in its response. Mechanically, PPD exhibits marked anisotropy; Young’s modulus (

Y

) varies between 205.83 N/m and 164.46 N/m. These findings underscore the potential of this novel monolayer in applications such as energy storage, gas sensing, and optoelectronics.

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丙烯：一种具有非常规环状拓扑结构的新型金属碳单分子层

二维（2D）碳同素异形体由于其令人印象深刻的物理和化学特性而引起了极大的兴趣。继石墨烯的分离之后，人们提出了各种各样的二维碳材料，每种材料都具有不同的电子、机械和光学特性。新的二维碳结构的合理设计和合成取决于实验报道的前驱体。在这里，我们提出了一个二维碳同素异形体，丙烯（PPD），起源于双环丙烯。PPD形成具有3元、8元和10元碳环的矩形晶格。密度泛函理论（DFT）模拟研究其结构、电子、机械和光学性质。我们的研究表明PPD是金属的。PPD在红外和可见光范围内均有吸收，其响应表现出方向依赖性。力学上，PPD表现出明显的各向异性；杨氏模量(Y)在205.83 ~ 164.46 N/m之间变化。这些发现强调了这种新型单层材料在储能、气体传感和光电子等领域的应用潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.