Magnetic multilayer edges in Bernal-stacked hexagonal boron nitride

Dogan, Mehmet; Cohen, Marvin L.

doi:10.1103/physrevb.102.155419

Magnetic multilayer edges in Bernal-stacked hexagonal boron nitride

Journal Article · Tue Oct 20 00:00:00 EDT 2020 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.102.155419· OSTI ID:1762181

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Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Single-layer h-BN is known to have edges with unique magnetism; however, in the commonly fabricated multilayer AA'-h-BN, edge relaxations occur that create interlayer bonds and eliminate the unpaired electrons at the edge. Recently, a robust method of growing the unconventional Bernal-stacked h-BN (AB-h-BN) has been reported. Here, we use theoretical approaches to investigate the nitrogen-terminated zigzag edges in AB-h-BN that can be formed in a controlled fashion using a high-energy electron beam. We find that these "open"edges remain intact in bilayer and multilayer AB-h-BN, enabling researchers potentially to investigate these edge states experimentally. We also investigate the thermodynamics of the spin configurations at the edge by constructing a lattice model that is based on parameters extracted from a set of first-principles calculations. We find that the edge spins in neighboring layers interact very weakly, resulting in a sequence of independent spin chains in multilayer samples. By solving this model using Monte Carlo simulations, we can determine nm-scale correlation lengths at liquid-N₂ temperatures and lower. At low temperatures, these edges may be utilized in magnetoresistance and spintronics applications.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1762181

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 15 Vol. 102; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (59)

Graphene nanoribbons: fabrication, properties and devices Celis, A.; Nair, M. N.; Taleb-Ibrahimi, A. Journal of Physics D: Applied Physics, Vol. 49, Issue 14 https://doi.org/10.1088/0022-3727/49/14/143001	journal	March 2016
Using Size and Composition to Assess the Quality of Lunar Impact Glass Ages Nguyen, Pham; Zellner, Nicolle Geosciences, Vol. 9, Issue 2 https://doi.org/10.3390/geosciences9020085	journal	February 2019
Spintronics: A Challenge for Materials Science and Solid-State Chemistry Felser, Claudia; Fecher, Gerhard H.; Balke, Benjamin Angewandte Chemie International Edition, Vol. 46, Issue 5 https://doi.org/10.1002/anie.200601815	journal	January 2007
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Vacancy growth and migration dynamics in atomically thin hexagonal boron nitride under electron beam irradiation Alem, Nasim; Erni, Rolf; Kisielowski, Christian physica status solidi (RRL) - Rapid Research Letters, Vol. 5, Issue 8 https://doi.org/10.1002/pssr.201105262	journal	July 2011
Theory of Ferroelectric ZrO ₂ Monolayers on Si Dogan, Mehmet; Ismail-Beigi, Sohrab The Journal of Physical Chemistry C, Vol. 123, Issue 23 https://doi.org/10.1021/acs.jpcc.9b01073	journal	May 2019
Formation and Dynamics of Electron-Irradiation-Induced Defects in Hexagonal Boron Nitride at Elevated Temperatures Pham, Thang; Gibb, Ashley L.; Li, Zhenglu Nano Letters, Vol. 16, Issue 11 https://doi.org/10.1021/acs.nanolett.6b03442	journal	October 2016
Engineering and Localization of Quantum Emitters in Large Hexagonal Boron Nitride Layers Choi, Sumin; Tran, Toan Trong; Elbadawi, Christopher ACS Applied Materials & Interfaces, Vol. 8, Issue 43 https://doi.org/10.1021/acsami.6b09875	journal	October 2016
Chemical Vapor Deposition Growth of Large Single-Crystal Mono-, Bi-, Tri-Layer Hexagonal Boron Nitride and Their Interlayer Stacking Ji, Yanxin; Calderon, Brian; Han, Yimo ACS Nano, Vol. 11, Issue 12 https://doi.org/10.1021/acsnano.7b04841	journal	October 2016
Edge Stabilities of Hexagonal Boron Nitride Nanoribbons: A First-Principles Study Mukherjee, Rajdip; Bhowmick, Somnath Journal of Chemical Theory and Computation, Vol. 7, Issue 3 https://doi.org/10.1021/ct1006345	journal	January 2011
Dots versus Antidots: Computational Exploration of Structure, Magnetism, and Half-Metallicity in Boron−Nitride Nanostructures Du, Aijun; Chen, Ying; Zhu, Zhonghua Journal of the American Chemical Society, Vol. 131, Issue 47 https://doi.org/10.1021/ja9071942	journal	December 2009
Electronic and Magnetic Properties of Zigzag Boron-Nitride Nanoribbons with Even and Odd-Line Stone-Wales (5–7 Pair) Defects Yamijala, SRKC Sharma; Pati, Swapan K. The Journal of Physical Chemistry C, Vol. 117, Issue 7 https://doi.org/10.1021/jp310614u	journal	February 2013
Magnetic Properties of Fully Bare and Half-Bare Boron Nitride Nanoribbons Lai, Lin; Lu, Jing; Wang, Lu The Journal of Physical Chemistry C, Vol. 113, Issue 6 https://doi.org/10.1021/jp8079827	journal	January 2009
Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties Barone, Veronica; Peralta, Juan E. Nano Letters, Vol. 8, Issue 8 https://doi.org/10.1021/nl080745j	journal	August 2008
Selective Sputtering and Atomic Resolution Imaging of Atomically Thin Boron Nitride Membranes Meyer, Jannik C.; Chuvilin, Andrey; Algara-Siller, Gerardo Nano Letters, Vol. 9, Issue 7 https://doi.org/10.1021/nl9011497	journal	July 2009
Controlled Radiation Damage and Edge Structures in Boron Nitride Membranes Kim, Judy S.; Borisenko, Konstantin B.; Nicolosi, Valeria ACS Nano, Vol. 5, Issue 5 https://doi.org/10.1021/nn2005443	journal	April 2011
Atomic Resolution Imaging and Topography of Boron Nitride Sheets Produced by Chemical Exfoliation Warner, Jamie H.; Rümmeli, Mark H.; Bachmatiuk, Alicja ACS Nano, Vol. 4, Issue 3 https://doi.org/10.1021/nn901648q	journal	February 2010
Selective molecular sieving through porous graphene Koenig, Steven P.; Wang, Luda; Pellegrino, John Nature Nanotechnology, Vol. 7, Issue 11 https://doi.org/10.1038/nnano.2012.162	journal	October 2012
Characterization and manipulation of individual defects in insulating hexagonal boron nitride using scanning tunnelling microscopy Wong, Dillon; Velasco, Jairo; Ju, Long Nature Nanotechnology, Vol. 10, Issue 11 https://doi.org/10.1038/nnano.2015.188	journal	August 2015
Challenges for semiconductor spintronics Awschalom, David D.; Flatté, Michael E. Nature Physics, Vol. 3, Issue 3 https://doi.org/10.1038/nphys551	journal	March 2007
Addressing the isomer cataloguing problem for nanopores in two-dimensional materials Govind Rajan, Ananth; Silmore, Kevin S.; Swett, Jacob Nature Materials, Vol. 18, Issue 2 https://doi.org/10.1038/s41563-018-0258-3	journal	January 2019
Photonics with hexagonal boron nitride Caldwell, Joshua D.; Aharonovich, Igor; Cassabois, Guillaume Nature Reviews Materials, Vol. 4, Issue 8 https://doi.org/10.1038/s41578-019-0124-1	journal	July 2019
The Edge Stresses and Phase Transitions for Magnetic BN Zigzag Nanoribbons Deng, Junkai; Yin, Yuefeng; Niu, Huanhuan Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-08364-5	journal	August 2017
Fabrication of Subnanometer-Precision Nanopores in Hexagonal Boron Nitride Gilbert, S. Matt; Dunn, Gabriel; Azizi, Amin Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-12684-x	journal	November 2017
Atomic-scale dynamics of triangular hole growth in monolayer hexagonal boron nitride under electron irradiation Ryu, Gyeong Hee; Park, Hyo Ju; Ryou, Junga Nanoscale, Vol. 7, Issue 24 https://doi.org/10.1039/C5NR01473E	journal	January 2015
Carbon- and crack-free growth of hexagonal boron nitride nanosheets and their uncommon stacking order Khan, Majharul Haque; Casillas, Gilberto; Mitchell, David R. G. Nanoscale, Vol. 8, Issue 35 https://doi.org/10.1039/C6NR04734C	journal	January 2016
Bipolar magnetic semiconductors: a new class of spintronics materials Li, Xingxing; Wu, Xiaojun; Li, Zhenyu Nanoscale, Vol. 4, Issue 18 https://doi.org/10.1039/c2nr31743e	journal	January 2012
On Next‐Nearest‐Neighbor Interaction in Linear Chain. I Majumdar, Chanchal K.; Ghosh, Dipan K. Journal of Mathematical Physics, Vol. 10, Issue 8 https://doi.org/10.1063/1.1664978	journal	August 1969
On Next‐Nearest‐Neighbor Interaction in Linear Chain. II Majumdar, Chanchal K.; Ghosh, Dipan K. Journal of Mathematical Physics, Vol. 10, Issue 8 https://doi.org/10.1063/1.1664979	journal	August 1969
Equation of State Calculations by Fast Computing Machines Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N. The Journal of Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1063/1.1699114	journal	June 1953
Planar stacking effect on elastic stability of hexagonal boron nitride Qi, Yue; Hector, Louis G. Applied Physics Letters, Vol. 90, Issue 8 https://doi.org/10.1063/1.2679007	journal	February 2007
One-dimensional model systems: Theoretical survey Bonner, Jill C. Journal of Applied Physics, Vol. 49, Issue 3 https://doi.org/10.1063/1.325026	journal	March 1978
Dynamics of the Classical Heisenberg Chain Slanic, Zoran; Gould, Harvey; Tobochnik, Jan Computers in Physics, Vol. 5, Issue 6 https://doi.org/10.1063/1.4823032	journal	January 1991
Intrinsic ferromagnetism in hexagonal boron nitride nanosheets Si, M. S.; Gao, Daqiang; Yang, Dezheng The Journal of Chemical Physics, Vol. 140, Issue 20 https://doi.org/10.1063/1.4879055	journal	May 2014
Electron beam-induced nanopores in Bernal-stacked hexagonal boron nitride Dogan, Mehmet; Gilbert, S. Matt; Pham, Thang Applied Physics Letters, Vol. 117, Issue 2 https://doi.org/10.1063/5.0010891	journal	July 2020
Emergence of magnetism in graphene materials and nanostructures Yazyev, Oleg V. Reports on Progress in Physics, Vol. 73, Issue 5 https://doi.org/10.1088/0034-4885/73/5/056501	journal	April 2010
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Alternative stacking sequences in hexagonal boron nitride Gilbert, S. Matt; Pham, Thang; Dogan, Mehmet 2D Materials, Vol. 6, Issue 2 https://doi.org/10.1088/2053-1583/ab0e24	journal	March 2019
First-principles design of spintronics materials Li, Xingxing; Yang, Jinlong National Science Review, Vol. 3, Issue 3 https://doi.org/10.1093/nsr/nww026	journal	April 2016
Self-consistent pseudopotential method for localized configurations: Molecules Cohen, Marvin L.; Schlüter, M.; Chelikowsky, James R. Physical Review B, Vol. 12, Issue 12 https://doi.org/10.1103/PhysRevB.12.5575	journal	December 1975
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Electron knock-on cross section of carbon and boron nitride nanotubes Zobelli, A.; Gloter, A.; Ewels, C. P. Physical Review B, Vol. 75, Issue 24 https://doi.org/10.1103/PhysRevB.75.245402	journal	June 2007
Atomically thin hexagonal boron nitride probed by ultrahigh-resolution transmission electron microscopy Alem, Nasim; Erni, Rolf; Kisielowski, Christian Physical Review B, Vol. 80, Issue 15 https://doi.org/10.1103/PhysRevB.80.155425	journal	October 2009
Electron knock-on damage in hexagonal boron nitride monolayers Kotakoski, J.; Jin, C. H.; Lehtinen, O. Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.113404	journal	September 2010
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Computer studies of spin and energy transport in one-dimensional Heisenberg magnets Lurie, N. A.; Huber, D. L.; Blume, M. Physical Review B, Vol. 9, Issue 5 https://doi.org/10.1103/PhysRevB.9.2171	journal	March 1974
Heterostructures of graphene and hBN: Electronic, spin-orbit, and spin relaxation properties from first principles Zollner, Klaus; Gmitra, Martin; Fabian, Jaroslav Physical Review B, Vol. 99, Issue 12 https://doi.org/10.1103/PhysRevB.99.125151	journal	March 2019
Magnetic Correlations at Graphene Edges: Basis for Novel Spintronics Devices Yazyev, Oleg V.; Katsnelson, M. I. Physical Review Letters, Vol. 100, Issue 4 https://doi.org/10.1103/PhysRevLett.100.047209	journal	January 2008
Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride Marom, Noa; Bernstein, Jonathan; Garel, Jonathan Physical Review Letters, Vol. 105, Issue 4 https://doi.org/10.1103/PhysRevLett.105.046801	journal	July 2010
Subangstrom Edge Relaxations Probed by Electron Microscopy in Hexagonal Boron Nitride Alem, Nasim; Ramasse, Quentin M.; Seabourne, Che R. Physical Review Letters, Vol. 109, Issue 20 https://doi.org/10.1103/PhysRevLett.109.205502	journal	November 2012
Stacking in Bulk and Bilayer Hexagonal Boron Nitride Constantinescu, Gabriel; Kuc, Agnieszka; Heine, Thomas Physical Review Letters, Vol. 111, Issue 3 https://doi.org/10.1103/PhysRevLett.111.036104	journal	July 2013
Absence of Ferromagnetism or Antiferromagnetism in One- or Two-Dimensional Isotropic Heisenberg Models Mermin, N. D.; Wagner, H. Physical Review Letters, Vol. 17, Issue 22 https://doi.org/10.1103/PhysRevLett.17.1133	journal	November 1966
Quantitative insights into the growth mechanisms of nanopores in hexagonal boron nitride Mouhoub, Ouafi; Martinez-Gordillo, Rafael; Nelayah, Jaysen Physical Review Materials, Vol. 4, Issue 1 https://doi.org/10.1103/PhysRevMaterials.4.014005	journal	January 2020
Spintronics: Fundamentals and applications Žutić, Igor; Fabian, Jaroslav; Das Sarma, S. Reviews of Modern Physics, Vol. 76, Issue 2 https://doi.org/10.1103/RevModPhys.76.323	journal	April 2004
Magnetism in One-Dimensional Systems—The Heisenberg Model for Infinite Spin Fisher, Michael E. American Journal of Physics, Vol. 32, Issue 5 https://doi.org/10.1119/1.1970340	journal	May 1964
Etching gas-sieving nanopores in single-layer graphene with an angstrom precision for high-performance gas mixture separation Zhao, J.; He, G.; Huang, S. Science Advances, Vol. 5, Issue 1 https://doi.org/10.1126/sciadv.aav1851	journal	January 2019
Spintronics: A Spin-Based Electronics Vision for the Future Wolf, S. A.; Awschalom, D. D.; Buhrman, R. A. Science, Vol. 294, Issue 5546, p. 1488-1495 https://doi.org/10.1126/science.1065389	journal	November 2001
Quantum Spintronics: Engineering and Manipulating Atom-Like Spins in Semiconductors Awschalom, D. D.; Bassett, L. C.; Dzurak, A. S. Science, Vol. 339, Issue 6124 https://doi.org/10.1126/science.1231364	journal	March 2013
Magnetoelectronics Prinz, G. A. Science, Vol. 282, Issue 5394 https://doi.org/10.1126/science.282.5394.1660	journal	November 1998

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