Three-dimensional porous borocarbonitride BC2N with negative Poisson's ratio. Issue 44 (19th October 2020)

• Record Type: Journal Article
• Authors: Hussain, Kashif; Younis, Umer; Muhammad, Imran; Qie, Yu; Guo, Yaguang; Li, Tingwei; Xie, Huanhuan; Sun, Qiang
• Is Part Of: Journal of materials chemistry. Volume 8:Issue 44(2020)
• Page Start: 15771
• Page End: 15777
• Publication Date: 2020-10-19
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/d0tc03832f
• Languages: English
• ISSNs: 2050-7526

Abstract

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-BC2 N structure composed of BC2 N nanoribbons. 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-BC2 N structure composed of BC2 N nanoribbons. On the basis of detailed theoretical analysis and calculations, we find that the porous 3D-BC2 N 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-BC2 N 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.