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Dirac State in the FeB<sub>2</sub> Monolayer with Graphene-Like Boron Sheet

Haijun ZhangDepartment of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, Puerto Rico 00931, United StatesYafei LiCollege of Chemistry and Materials Science, Jiangsu Key Laboratory of Biofunctional Materials, Nanjing Normal University, Nanjing, Jingsu 210023, ChinaJianhou HouDepartment of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, Puerto Rico 00931, United StatesAijun DuSchool of Chemistry, Physics and Mechanical Engineering Faculty, Queensland University of Technology, Garden Point Campus, Brisbane, Queensland 4001, AustraliaZhongfang ChenDepartment of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, Puerto Rico 00931, United States

2016en

ABI

Annotatsiya

By introducing the commonly utilized Fe atoms into a two-dimensional (2D) honeycomb boron network, we theoretically designed a new Dirac material of FeB2 monolayer with a Fermi velocity in the same order of graphene. The electron transfer from Fe atoms to B networks not only effectively stabilizes the FeB2 networks but also leads to the strong interaction between the Fe and B atoms. The Dirac state in FeB2 system primarily arises from the Fe d orbitals and hybridized orbital from Fe-d and B-p states. The newly predicted FeB2 monolayer has excellent dynamic and thermal stabilities and is also the global minimum of 2D FeB2 system, 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.

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Identifikatorlar

DOI: 10.1021/acs.nanolett.6b02335

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