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Theoretical prediction of HfB₂ monolayer, a two-dimensional Dirac cone material with remarkable Fermi velocity
- Liu, Zhongfei, Wang, Peihong, Cui, Qiaoyu, Yang, Guang, Jin, Shaowei, Xiong, Kuangwei
- RSC advances 2019 v.9 no.5 pp. 2740-2745
- boron, density functional theory, graphene, prediction
- Searching for new two-dimensional (2D) Dirac cone materials has been popular since the discovery of graphene with a Dirac cone structure. Based on density functional theory (DFT) calculations, we theoretically designed a HfB₂ monolayer as a new 2D Dirac material by introducing the transition metal Hf into a graphene-like boron framework. This newly predicted HfB₂ monolayer has pronounced thermal and kinetic stabilities along with a Dirac cone with a massless Dirac fermion and Fermi velocities (3.59 × 10⁵ and 6.15 × 10⁵ m s⁻¹) comparable to that of graphene (8.2 × 10⁵ m s⁻¹). This study enriches the diversity and promotes the application of 2D Dirac cone materials.