Surperhard Monoclinic BC 6 N Allotropes: First-principles Calculations

Via structural searching methodology and first-principles calculations, we predicted two new BC6N allotropes, a C-centered monoclinic BC6N (Cm-BC6N) and a primitive-centered monoclinic BC6N (Pm-BC6N). The lattice vibrations, elastic properties, ideal strength, theoretical hardness, and electronic structure of the predicted BC6N were investigated systematically. Our results reveal that Cm-BC6N is more favorable energetically than graphite-like g-BC6N above 20.6 GPa, which is lower than the transition pressures of r-BC6N, t-BC6N, and Pm-BC6N. Both Cm-BC6N and Pm-BC6N are indirect semiconductors with band gaps of 2.66 eV and 0.36 eV, respectively. Cm-BC6N exhibits the excellent ideal shear strength of 53.9 GPa in (011)[01 (1) over bar] much greater than that of Pm-BC6N (25.0 GPa in (010)[101] shear direction), and Cm-BC6N shows a much lower anisotropy in shear strength than Pm-BC6N. The Vickers hardness of Cm-BC6N is estimated to be above 80 GPa, which is more outstanding than those of t-BC6N and r-BC6N.