期刊
CARBON
卷 182, 期 -, 页码 373-383出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2021.06.038
关键词
BC6N nanosheet; Mechanical properties; Thermal conductivity; Semiconductor
资金
- Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD [EXC 2122, 390833453]
Graphene-like boron carbide and carbon nitride nanosheets have attracted significant attention due to their semiconducting electronic nature and outstanding mechanical and heat transport properties. Based on density functional theory calculations, it is confirmed that the most stable form of BC6N nanosheet shows a rectangular unit cell, in accordance with an overlooked experimental finding.
In recent years, graphene-like boron carbide and carbon nitride nanosheets have attracted remarkable attentions, owing to their semiconducting electronic nature and outstanding mechanical and heat transport properties. Graphene-like BC6N is an experimentally realized layered material and most recently has been the focus of numerous theoretical studies. Interestingly, the most stable form of BC6N monolayer remains unexplored and limited information are known concerning its intrinsic physical properties. Herein, on the basis of density functional theory (DFT) calculations we confirm that the most stable form of BC6N nanosheet shows a rectangular unitcell, in accordance with an overlooked experimental finding. We found that BC6N monolayer is a semiconductor with 1.19 eV HSE06-based direct gap and yields anisotropic and excellent absorption of visible light. First-principles results highlight that BC6N nanosheet exhibits anisotropic and ultrahigh tensile strength and lattice thermal conductivity, outperforming all other fabricated 2D semiconductors. We moreover develop classical molecular dynamic models for the evaluation of heat transport and mechanical properties of BC6N nanomembranes. The presented results in this work not only shed light on the most stable configuration of BC6N nano sheet, but also confirm its outstandingly appealing electronic, optical, heat conduction and mechanical properties, extremely motivating for further theoretical and experimental endeavors. (C) 2021 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据