title: Dirac State in the FeB2Monolayer with Graphene-Like Boron Sheet.
abstract: By introducing the commonly utilized Fe atoms into a two-dimensional (2D) honeycomb boron network, we theoretically designed a new Dirac material of FeB2monolayer with a Fermi velocity in the same order of graphene. The electron transfer from Fe atoms to B networks not only effectively stabilizes the FeB2networks but also leads to the strong interaction between the Fe and B atoms. The Dirac state in FeB2system primarily arises from the Fe d orbitals and hybridized orbital from Fe-d and B-p states. The newly predicted FeB2monolayer has excellent dynamic and thermal stabilities and is also the global minimum of 2D FeB2system, implying its experimental feasibility. Our results are beneficial to further uncovering the mechanism of the Dirac cones and providing a feasible strategy for Dirac materials design.
authors: Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico , Rio Piedras Campus, San Juan, Puerto Rico 00931, United States.|School of Physics and Materials Science, Anhui University , Hefei 230601, China.
authors: Haijun
authors: H
authors: Zhang
authors: College of Chemistry and Materials Science, Jiangsu Key Laboratory of Biofunctional Materials, Nanjing Normal University , Nanjing, Jingsu 210023, China.
authors: Yafei
authors: Y
authors: Li
authors: Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico , Rio Piedras Campus, San Juan, Puerto Rico 00931, United States.
authors: Jianhou
authors: J
authors: Hou
authors: School of Chemistry, Physics and Mechanical Engineering Faculty, Queensland University of Technology , Garden Point Campus, Brisbane, Queensland 4001, Australia.
authors: Aijun
authors: A
authors: Du
authors: Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico , Rio Piedras Campus, San Juan, Puerto Rico 00931, United States.
authors: Zhongfang
authors: Z
authors: Chen
keywords: Dirac; FeB2; density functional theory; fermion