Meng L-B, Liu D X, Ni S, Zhang Z M, Zhou W M
National Key Laboratory of Plasma Physics, Research Center of Laser Fusion, CAEP, Mianyang 621900, People's Republic of China.
Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, People's Republic of China.
J Phys Condens Matter. 2024 Oct 1;36(50). doi: 10.1088/1361-648X/ad7e73.
The striking electronic characteristics of graphene trigger immense interests and continual explora-tions for new two-dimensional (2D) Dirac materials. By first-principles electronic structure calculations, we here identify a new set of 2D semimetals in hydro-/halogen embedding trigonalborophene, namely-BX (X = H, F, Cl), that possess the graphene-like massless Dirac fermions. Owing to the central hollow B atoms strongly hybridized to the hydro-/halogen adatoms, adequate charge transfer is induced from the hollow B to the basal honeycomb B sublattice, which electronically stabilizes the 2D sheet and decisively endows a robust (intrinsic and stable-against-strains) graphene-like Dirac cone state. The predicted high energetic, dynamic and thermal stabilities, combined with pretty geometrical match to the commonly utilized Ag/Au(111) substrates, support their experimental viabilities. Our prediction provides a new branch for exploring the intriguing 2D Dirac fermionic states in versatile boron element and its derivatives.
石墨烯引人注目的电子特性引发了人们对新型二维（2D）狄拉克材料的巨大兴趣和持续探索。通过第一性原理电子结构计算，我们在此确定了一种嵌入氢/卤素的三角硼烯中的新型二维半金属，即 -BX（X = H、F、Cl），其具有类似石墨烯的无质量狄拉克费米子。由于中心空心B原子与氢/卤素吸附原子强烈杂化，从空心B到基底蜂窝状B子晶格会诱导出足够的电荷转移，这在电子层面稳定了二维薄片，并决定性地赋予其一种稳健的（本征且抗应变稳定的）类似石墨烯的狄拉克锥态。预测的高能量、动力学和热稳定性，以及与常用的Ag/Au(111) 衬底相当匹配的几何结构，支持了它们在实验中的可行性。我们的预测为探索多功能硼元素及其衍生物中有趣的二维狄拉克费米子态提供了一个新方向。
