Experimentally fabricated two-dimensional (2D) carbon-based nanomaterials have received significant attention because of their ultra-high physical properties, in recent years. In this manuscript, the thermal conductivity (TC) and mechanical response of 2D B3C3 and C3N3 structures are studied in detail, using molecular dynamics (MD) simulations. Their superior mechanical properties (Young’s modulus, ultimate tensile strength and failure strain) and TC make an excellent candidate for various applications of nanodevices. The mechanical properties of these 2D structures are also examined at five various temperatures up to 900 K along with the different loading directions and various strain rates from 107 to 109 s−1. MD results demonstrate that the mechanical properties of these 2D structures gradually decrease as temperature increases, due to the weakening effect of high temprerature. Additionally, when the strain rate increases, it is revealed that the mechanical properties show an increasing trend. Furthermore, at 300 K, the failure processes of these 2D structures are studied. MD simulations results demonstrate that these structures show brittle failure mechanism. On the other hand, various types of structural defects occurs during the production process and so these defects affect the physical properties of these structures adversely. Accordingly, the effects of various atom types, such as, N, B and C, vacancy defects on the mechanical properties and TC of these structures were investigated. The existence of vacancy defects in these structures reduces the TC and mechanical properties significantly by increasing the concentrations of defects. Finally, non-equilibrium MD simulations results indicate exceptionally high TC values of these structures.

中文翻译：

---

石墨烯类 B3C3 和 C3N3 的出色热机械性能

近年来，实验制造的二维 (2D) 碳基纳米材料因其超高的物理性能而备受关注。在本手稿中，使用分子动力学 (MD) 模拟详细研究了 2D B3C3 和 C3N3 结构的热导率 (TC) 和机械响应。它们卓越的机械性能（杨氏模量、极限拉伸强度和失效应变）和 TC 使其成为纳米器件各种应用的绝佳候选者。这些二维结构的机械性能也在高达 900 K 的五种不同温度下以及不同的加载方向和从 107 到 109 s-1 的各种应变率下进行了检查。MD 结果表明这些二维结构的机械性能随着温度的升高而逐渐降低，由于高温的弱化作用。此外，随着应变速率的增加，力学性能呈现增加趋势。此外，在 300 K 时，研究了这些 2D 结构的失效过程。MD 模拟结果表明这些结构表现出脆性破坏机制。另一方面，在生产过程中会出现各种类型的结构缺陷，因此这些缺陷会对这些结构的物理性能产生不利影响。因此，研究了各种原子类型，如 N、B 和 C、空位缺陷对这些结构的机械性能和 TC 的影响。这些结构中空位缺陷的存在通过增加缺陷浓度显着降低了TC和机械性能。最后，