We have investigated the stability and electronic structure of several 4–8 B_xC_yN_z compounds via first-principle calculations. We have done calculations for structures that vary in configuration and stoichiometry (BCN₂ and BC₂N). We have compared our results, for 4–8 structures, with that obtained for the equivalent hexagonal structures. We have found that 4–8 BCN₂ structures present an overall wider band gap and higher stability than their hexagonal counterparts. Our results indicate that the 4–8 geometry might be an alternative form of stabilizing and band gap tuning some B_xC_yN_z stoichiometries.

中文翻译：

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4–8 B _x C _y N _z单层的电子性质和稳定性

通过第一性原理计算，我们研究了几种4–8 B _x C _y N _z化合物的稳定性和电子结构。我们对结构和化学计量（BCN ₂和BC ₂ N）不同的结构进行了计算。我们将4-8个结构的结果与等效六边形结构的结果进行了比较。我们发现，4–8 BCN ₂结构比其六角结构具有更高的整体带隙和更高的稳定性。我们的结果表明，4–8几何形状可能是稳定和带隙微调某些B _x C _y N _z的替代形式 化学计量。