Recently, a new two-dimensional allotrope of carbon (biphenylene) was experimentally synthesized. Using first-principles calculations, we systematically investigated the structural, mechanical, electronic, and HER properties of biphenylene. A large cohesive energy, absence of imaginary phonon frequencies, and an ultrahigh melting point up to 4500 K demonstrate its high stability. Biphenylene exhibits a maximum Young’s modulus of 259.7 N/m, manifesting its robust mechanical performance. Furthermore, biphenylene was found to be metallic with a n-type Dirac cone, and it exhibited improved HER performance over that of graphene. Our findings suggest that biphenylene is a promising material with potential applications in many important fields, such as chemical catalysis.

最近，通过实验合成了一种新的二维碳同素异形体（亚联苯）。使用第一性原理计算，我们系统地研究了联苯的结构、机械、电子和 HER 特性。大内聚能、无虚声子频率和高达 4500 K 的超高熔点证明了其高稳定性。联苯的最大杨氏模量为 259.7 N/m，显示出其强大的机械性能。此外，联苯被发现是具有 n 型狄拉克锥体的金属，并且与石墨烯相比，它表现出更好的 HER 性能。我们的研究结果表明，联苯是一种很有前途的材料，在许多重要领域都有潜在的应用，例如化学催化。