In this work, we predict two novel ternary graphene-like structures, B₄P₄C₄ and B₂P₂C₈ monolayer. Their structural, mechanical and electronic properties are systematically investigated based on first-principles methods. The results show that the intrinsic and the strained materials possess excellent dynamic, thermal and mechanical stability, which provide the possibility for experimental preparation. Calculation results show that the intrinsic B₄P₄C₄ monolayer has the Dirac feature. Particularly, the intrinsic B₂P₂C₈ monolayer exhibits unique double Dirac points and non-trivial topological property. It is found that the Dirac states in B₄P₄C₄ monolayer can be effectively regulated by applying horizontal strain, exhibiting the characteristics of a semiconductor with a direct or indirect band gap even an intriguing semiconductor-metal transition. In contrast, the intrinsic B₂P₂C₈ monolayer is not sensitive to biaxial strain and its stability and semi-metal state preserve well like graphene, which benefits by its non-trivial topological property. Additionally, the calculated Young's modulus and Poisson's ratio show the mechanical anisotropy and excellent resistance of deformation of both the structures. Our work expands the 2D material family and these outstanding properties make B₄P₄C₄ and B₂P₂C₈ monolayer promising candidates for potential applications in battery, super capacitor, sensor and other fields.

在这项工作中，我们预测了两个新颖的三元石墨烯状结构，即B ₄ P ₄ C ₄和B ₂ P ₂ C ₈单层。根据第一性原理系统地研究了它们的结构，机械和电子性能。结果表明，本征和应变材料具有优异的动态，热和机械稳定性，为实验制备提供了可能。计算结果表明，本征B ₄ P ₄ C ₄单层具有狄拉克特征。特别是本征B ₂ P ₂ C ₈单分子膜具有独特的双重狄拉克点和非平凡的拓扑特性。发现通过施加水平应变可以有效地调节B ₄ P ₄ C ₄单层中的狄拉克态，表现出具有直接或间接带隙的半导体的特征，甚至是引人入胜的半导体-金属跃迁。相反，本征B ₂ P ₂ C ₈单分子层对双轴应变不敏感，其稳定性和半金属状态像石墨烯一样保存良好，这得益于其非平凡的拓扑特性。另外，计算出的杨氏模量和泊松比显示出两种结构的机械各向异性和优异的抗变形性。我们的工作扩展了2D材料家族，这些出色的性能使B ₄ P ₄ C ₄和B ₂ P ₂ C ₈单层成为电池，超级电容器，传感器和其他领域潜在应用的有希望的候选者。