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

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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.

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

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Article information


Submitted
11 Aug 2020
Accepted
09 Oct 2020
First published
09 Oct 2020

J. Mater. Chem. C, 2020, Advance Article
Article type
Paper

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, Advance Article , DOI: 10.1039/D0TC03832F

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