Designing superhard B - N compounds with distinct conductive channels through vacancy introduction strategy

Superhard B - N compounds with metallic properties are beneficial for expanding the application of boron nitride compounds in the field of electronic devices. Here, for the first time, we designed a series of B - N compounds with sp 2 - sp 3 hybridization by introducing the strategy of vacancies. The research revealed that these compounds can present the unique 1D vertical conductive channels or the 3D conductive network in the framework. Further analysis of mechanical properties reveals that with the increase in the packing density of the tetrahedral configuration, the bulk modulus of the material configuration also rises. The Vickers hardness of these materials spans from 18 to 55 GPa, strongly suggesting that they exhibit the characteristics of potential superhard materials. The supercell structure of c - BN with introduced boron vacancies is constructed to design B - N compounds that exhibit unique 1D vertical conductive channels or a 3D conductive network within the framework. • We designed a series of B N compounds with sp 2 - sp 3 hybridization by introducing the strategy of vacancies for the first time. • The proposed B N compounds can present the unique 1D vertical conductive channels or the 3D conductive network in the 3D framework. • The Vickers hardness of the proposed materials spans from 18 to 55 GPa, strongly suggesting that they exhibit the characteristics of potential superhard materials.