Dirac cones in two-dimensional borane

被引:19
作者
Martinez-Canales, Miguel [1 ,2 ,3 ]
Galeev, Timur R. [4 ]
Boldyrev, Alexander I. [4 ]
Pickard, Chris J. [3 ,5 ,6 ]
机构
[1] Univ Edinburgh, SUPA, Sch Phys & Astron, Peter Guthrie Tait Rd, Edinburgh EH9 3FD, Midlothian, Scotland
[2] Univ Edinburgh, EPCC, Peter Guthrie Tait Rd, Edinburgh EH9 3FD, Midlothian, Scotland
[3] UCL, Dept Phys & Astron, Gower St, London WC1E 6BT, England
[4] Utah State Univ, Dept Chem & Biochem, Old Main Hill 0300, Logan, UT 84322 USA
[5] London Inst Math Sci, 35a South St, London W1K 2XF, England
[6] Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England
基金
美国国家科学基金会; 英国工程与自然科学研究理事会;
关键词
PSEUDOPOTENTIALS; HYDROGENATION; CRYSTAL;
D O I
10.1103/PhysRevB.96.195442
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We introduce two-dimensional borane, a single-layeredmaterial ofBHstoichiometry, with promising electronic properties. We show that, according to density functional theory calculations, two-dimensional borane is semimetallic, with two symmetry-related Dirac cones meeting right at the Fermi energy Ef. The curvature of the cones is lower than in graphene, thus closer to the ideal linear dispersion. Its structure, formed by a puckered trigonal boron network with hydrogen atoms connected to each boron atom, can be understood as distorted, hydrogenated borophene [Mannix et al., Science 350, 1513 (2015)]. Chemical bonding analysis reveals the boron layer in the network being bound by delocalized four-center two-electron s bonds. Finally, we suggest high pressure could be a feasible route to synthesize two-dimensional borane.
引用
收藏
页数:5
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