Three-dimensional porous borocarbonitride BC2N with negative Poisson's ratio,Journal of Materials Chemistry C

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Three-dimensional porous borocarbonitride BC2N with negative Poisson's ratio
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2020-10-09 , DOI: 10.1039/d0tc03832f
Kashif Hussain _{1,

2,

3,

4} , Umer Younis _{1,

2,

3,

4} , Imran Muhammad _{1,

2,

3,

4} , Yu Qie _{1,

2,

3,

4} , Yaguang Guo _{1,

2,

3,

4} , Tingwei Li _{1,

2,

3,

4} , Huanhuan Xie _{1,

2,

3,

4} , Qiang Sun _{1,

2,

3,

4,

5}

Affiliation

Motivated by the recent synthesis of three-dimensional (3D) porous borocarbonitride (Angew. Chem., Int. Ed., 2019, 58, 6033–6037), we propose a porous 3D-BC₂N structure composed of BC₂N nanoribbons. On the basis of detailed theoretical analysis and calculations, we find that the porous 3D-BC₂N is dynamically stable with cohesive energy of 9.52 eV per atom and a Zener anisotropic factor of 2.72. This system exhibits a Pugh's ratio of 0.529 and hardness of 23.9 GPa, it also shows an indirect band gap of 2.056 eV with good absorption in ultraviolet regions. More importantly, the porous 3D-BC₂N is found to be the first borocarbonitride with a negative Poisson's ratio of −0.08. Our study expands the borocarbonitride family with new features.

中文翻译：

泊松比为负的三维多孔硼碳氮化物BC2N

由最近的合成动机三维（3D）多孔borocarbonitride（Angew化学杂志，诠释。埃德，2019年，58，6033-6037），我们提出了一种多孔3D-BC ₂ BC组成N结构₂ Ñ纳米带。在详细的理论分析和计算的基础上，我们发现多孔3D-BC ₂ N是动态稳定的，内聚能为每原子9.52 eV，齐纳各向异性系数为2.72。该系统的Pugh比为0.529，硬度为23.9 GPa，它的间接带隙为2.056 eV，在紫外区域具有良好的吸收性。更重要的是，多孔3D-BC ₂发现N是第一个负碳泊松比为-0.08的硼碳氮化物。我们的研究以新功能扩展了硼碳氮化物家族。

更新日期：2020-10-19

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