Twelve inequivalent Dirac cones in two-dimensional ZrB2

Lopez-Bezanilla, Alejandro

doi:10.1103/PhysRevMaterials.2.011002

Title: Twelve inequivalent Dirac cones in two-dimensional ${ZrB}_{2}$

Journal Article · 29 January 2018 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.2.011002 · OSTI ID:1425268

Lopez-Bezanilla, Alejandro ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Lemont, IL (United States)

Theoretical evidence of the existence of 12 inequivalent Dirac cones at the vicinity of the Fermi energy in monolayered ZrB₂ is presented. Two-dimensional ZrB₂ is a mechanically stable d- and p-orbital compound exhibiting a unique electronic structure with two Dirac cones out of high-symmetry points in the irreducible Brillouin zone with a small electron-pocket compensation. First-principles calculations demonstrate that while one of the cones is insensitive to lattice expansion, the second cone vanishes for small perturbation of the vertical Zr position. Internal symmetry breaking with external physical stimuli, along with the relativistic effect of spin-orbit coupling, is able to remove selectively the Dirac cones. A rational explanation in terms of d- and p-orbital mixing is provided to elucidate the origin of the infrequent Dirac cones in a flat structure. In conclusion, the versatility of transition-metal d orbitals combined with the honeycomb lattice provided by the B atoms yields particular features in a two-dimensional material.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357; AC52-06NA25396

OSTI ID:: 1425268

Alternate ID(s):: OSTI ID: 1418394; OSTI ID: 1441343

Report Number(s):: LA-UR-18-20389; PRMHAR; 140881; TRN: US1802074

Journal Information:: Physical Review Materials, Vol. 2, Issue 1; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 22 works

Citation information provided by
Web of Science

References (24)

Two-dimensional silicon: the advent of silicene Grazianetti, Carlo; Cinquanta, Eugenio; Molle, Alessandro 2D Materials, Vol. 3, Issue 1 https://doi.org/10.1088/2053-1583/3/1/012001	journal	January 2016
Facilitated dπ−pπ* Transition in a Novel Organoboron π-Conjugated Polymer Including a Ruthenium−Phosphine Complex Matsumi, Noriyoshi; Chujo, Yoshiki; Lavastre, Olivier Organometallics, Vol. 20, Issue 12 https://doi.org/10.1021/om010258d	journal	June 2001
Superconductivity at 39 K in magnesium diboride Nagamatsu, Jun; Nakagawa, Norimasa; Muranaka, Takahiro Nature, Vol. 410, Issue 6824 https://doi.org/10.1038/35065039	journal	March 2001
Competition for Graphene: Graphynes with Direction-Dependent Dirac Cones Malko, Daniel; Neiss, Christian; Viñes, Francesc Physical Review Letters, Vol. 108, Issue 8 https://doi.org/10.1103/PhysRevLett.108.086804	journal	February 2012
Electronic properties of 8 − Pmmn borophene Lopez-Bezanilla, Alejandro; Littlewood, Peter B. Physical Review B, Vol. 93, Issue 24 https://doi.org/10.1103/PhysRevB.93.241405	journal	June 2016
Quantum transport in disordered graphene: A theoretical perspective Roche, Stephan; Leconte, Nicolas; Ortmann, Frank Solid State Communications, Vol. 152, Issue 15 https://doi.org/10.1016/j.ssc.2012.04.030	journal	August 2012
Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene Dávila, M. E.; Xian, L.; Cahangirov, S. New Journal of Physics, Vol. 16, Issue 9 https://doi.org/10.1088/1367-2630/16/9/095002	journal	September 2014
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs Mannix, A. J.; Zhou, X. -F.; Kiraly, B. Science, Vol. 350, Issue 6267 https://doi.org/10.1126/science.aad1080	journal	December 2015
Synthesis and Characterization of Hexagonal Boron Nitride Film as a Dielectric Layer for Graphene Devices Kim, Ki Kang; Hsu, Allen; Jia, Xiaoting ACS Nano, Vol. 6, Issue 10 https://doi.org/10.1021/nn301675f	journal	September 2012
Experimental realization of two-dimensional boron sheets Feng, Baojie; Zhang, Jin; Zhong, Qing Nature Chemistry, Vol. 8, Issue 6 https://doi.org/10.1038/nchem.2491	journal	March 2016
Dirac cones beyond the honeycomb lattice: A symmetry-based approach van Miert, Guido; Smith, Cristiane Morais Physical Review B, Vol. 93, Issue 3 https://doi.org/10.1103/PhysRevB.93.035401	journal	January 2016
Prediction of a Dirac state in monolayer TiB 2 Zhang, L. Z.; Wang, Z. F.; Du, S. X. Physical Review B, Vol. 90, Issue 16 https://doi.org/10.1103/PhysRevB.90.161402	journal	October 2014
Electron transport in diborides: Observation of superconductivity in ZrB2 Gasparov, V. A.; Sidorov, N. S.; Zver’kova, I. I. Journal of Experimental and Theoretical Physics Letters, Vol. 73, Issue 10 https://doi.org/10.1134/1.1387521	journal	May 2001
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Metallic atomically-thin layered silicon epitaxially grown on silicene/ZrB ₂ Gill, Tobias G.; Fleurence, Antoine; Warner, Ben 2D Materials, Vol. 4, Issue 2 https://doi.org/10.1088/2053-1583/aa5a80	journal	February 2017
Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004
Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon Vogt, Patrick; De Padova, Paola; Quaresima, Claudio Physical Review Letters, Vol. 108, Issue 15 https://doi.org/10.1103/PhysRevLett.108.155501	journal	April 2012
Group IV Analogs and High Pressure, High Temperature Synthesis of B _2O Hall, H. Tracy; Compton, Lane A. Inorganic Chemistry, Vol. 4, Issue 8 https://doi.org/10.1021/ic50030a027	journal	August 1965
Zirconium Diboride (0001) as an Electrically Conductive Lattice-Matched Substrate for Gallium Nitride Kinoshita, Hiroyuki; Otani, Shigeki; Kamiyama, Satoshi Japanese Journal of Applied Physics, Vol. 40, Issue Part 2, No. 12A https://doi.org/10.1143/JJAP.40.L1280	journal	December 2001
Electronic structure and scanning-tunneling-microscopy image of molybdenum dichalcogenide surfaces Kobayashi, Katsuyoshi; Yamauchi, Jun Physical Review B, Vol. 51, Issue 23 https://doi.org/10.1103/PhysRevB.51.17085	journal	June 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Germanene: the germanium analogue of graphene Acun, A.; Zhang, L.; Bampoulis, P. Journal of Physics: Condensed Matter, Vol. 27, Issue 44 https://doi.org/10.1088/0953-8984/27/44/443002	journal	October 2015
Epitaxial growth of two-dimensional stanene Zhu, Feng-feng; Chen, Wei-jiong; Xu, Yong Nature Materials, Vol. 14, Issue 10 https://doi.org/10.1038/nmat4384	journal	August 2015

Cited By (7)

Two-dimensional ZrB ₂ C ₂ with multiple tunable Dirac states Zhang, Bingwen; Li, Yuliang; Zhang, Cheng Physical Chemistry Chemical Physics, Vol. 21, Issue 43 https://doi.org/10.1039/c9cp04913d	journal	January 2019
MnB ₂ nanosheet and nanotube: stability, electronic structures, novel functionalization and application for Li-ion batteries Zhang, Bingwen; Fan, Lele; Hu, Jingsan Nanoscale, Vol. 11, Issue 16 https://doi.org/10.1039/c9nr00952c	journal	January 2019
Realizing graphene-like Dirac cones in triangular boron sheets by chemical functionalization Xu, Shao-Gang; Chen, Zhong-Jia; Zhao, Yu-Jun Journal of Materials Chemistry C, Vol. 8, Issue 8 https://doi.org/10.1039/c9tc06464h	journal	January 2020
Negative differential conductance effect and electrical anisotropy of 2D ZrB ₂ monolayers An, Yipeng; Jiao, Jutao; Hou, Yusheng Journal of Physics: Condensed Matter, Vol. 31, Issue 6 https://doi.org/10.1088/1361-648x/aaf5b2	journal	December 2018
MoB ₂ : a new multifunctional transition metal diboride monolayer An, Yipeng; Gong, Shijing; Hou, Yusheng Journal of Physics: Condensed Matter, Vol. 32, Issue 5 https://doi.org/10.1088/1361-648x/ab4e6e	journal	November 2019
Negative differential conductance effect and electrical anisotropy of 2D ZrB2 monolayers An, Yipeng; Jiao, Jutao; Hou, Yusheng arXiv https://doi.org/10.48550/arxiv.1812.01123	text	January 2018
Unveiling the Electric-current-limiting and Photodetection Effect in Two-dimensional Hydrogenated Borophene An, Yipeng; Hou, Yusheng; Wang, Hui arXiv https://doi.org/10.48550/arxiv.1905.12943	text	January 2019