In this study, four sp³ hybrid boron nitride polymorphs were proposed based on first principles calculations. The calculation results indicated that, at ambient conditions, four polymorphs are stable based on the criteria of dynamic and mechanical stability. At ambient conditions, they are thermodynamically metastable than h-BN, but more stable under high pressure conditions. In these four boron nitride phases, atoms are assembled in cubic symmetry, which are all sp³ hybrid cubic diamond-like structures, and the results showed that the Vickers hardness of them are as hard as c-BN, indicating they are potential superhard materials. Meanwhile, these four structures are considered as wide band gap semiconductor structures with direct band gap. Therefore, these four boron nitride structures have great potential as photovoltaic electronic devices and cutting tools.

在这项研究中，基于第一性原理计算，提出了四个sp ³杂化氮化硼多晶型物。计算结果表明，根据动态和机械稳定性的标准，在环境条件下，四种多晶型物是稳定的。在环境条件下，它们比h-BN在热力学上稳定，但在高压条件下更稳定。在这四个氮化硼相中，原子以立方对称的形式组装，它们均为sp ³结果表明，它们的维氏硬度与c-BN一样高，表明它们是潜在的超硬材料。同时，这四个结构被认为是具有直接带隙的宽带隙半导体结构。因此，这四个氮化硼结构作为光伏电子器件和切削工具具有巨大的潜力。