posted on 2021-02-17, 15:11authored byBaozhong Li, Kun Luo, Junyun Chen, Chenlong Xie, Yufei Gao, Li Zhu, Quan Huang, Mengdong Ma, Yang Zhang, Zhisheng Zhao, Julong He, Yongjun Tian
Here
a series of sp2–sp3 BxNx+1 (x = 1, 2,
3, 4, 5, 6) structures was constructed. These structures
can be viewed as diamond-like BN blocks connected by single N–N
bonds. Elastic constants and phonon dispersion curves confirm that
all of the proposed structures are mechanically and dynamically stable.
These structures all possess metallicity originating from the conductive
channels formed by sp2-hybridized N atoms and adjacent
sp3-hybridized B and N atoms. These structures exhibit
tunable mechanical properties with a regular change in the sp2/sp3 ratio. The theoretical Vickers hardness increases
and the ductility decreases as the number of diamond-like BN blocks
increases, gradually approaching those of c-BN. Moreover,
the convex hull at ambient pressure and 50 GPa indicates that high
pressure is beneficial in the synthesis of these B–N phases.
The simulated X-ray diffraction patterns of these structures were
also calculated to provide more information for further experiments.