Three-dimensional porous borocarbonitride BC2N with negative Poisson's ratio

Kashif Hussain; Umer Younis; Imran Muhammad; Yu Qie; Yaguang Guo; Tingwei Li; Huanhuan Xie; Qiang Sun

doi:10.1039/D0TC03832F

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Three-dimensional porous borocarbonitride BC₂N with negative Poisson's ratio

Kashif Hussain,

^a Umer Younis,

^a Imran Muhammad,

^a Yu Qie,

^a Yaguang Guo,^a Tingwei Li,^a Huanhuan Xie

^a and Qiang Sun

*^ab

Author affiliations

* Corresponding authors

^a Department of Materials Science and Engineering, Peking University, Beijing, China
E-mail: sunqiang@pku.edu.cn

^b Center for Applied Physics and Technology, Peking University, Beijing, China

Abstract

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.

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DOI: https://doi.org/10.1039/D0TC03832F
Article type: Paper
Submitted: 11 Aug 2020
Accepted: 09 Oct 2020
First published: 09 Oct 2020

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J. Mater. Chem. C, 2020,8, 15771-15777

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Three-dimensional porous borocarbonitride BC₂N with negative Poisson's ratio

K. Hussain, U. Younis, I. Muhammad, Y. Qie, Y. Guo, T. Li, H. Xie and Q. Sun, J. Mater. Chem. C, 2020, 8, 15771 DOI: 10.1039/D0TC03832F

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Journal of Materials Chemistry C

Three-dimensional porous borocarbonitride BC₂N with negative Poisson's ratio

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Three-dimensional porous borocarbonitride BC₂N with negative Poisson's ratio

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