van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers

Zhou, Songsong; Han, Jian; Dai, Shuyang; Sun, Jianwei; Srolovitz, David J.

doi:10.1103/PhysRevB.92.155438

Title: van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers

Journal Article · 14 October 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI: https://doi.org/10.1103/PhysRevB.92.155438 · OSTI ID:1371100

Zhou, Songsong ^[1]; Han, Jian ^[1]; Dai, Shuyang ^[1]; Sun, Jianwei ^[2]; Srolovitz, David J. ^[1]

Univ. of Pennsylvania, Philadelphia, PA (United States)
Temple Univ., Philadelphia, PA (United States)

The structure, thermodynamics, and band gaps in graphene/graphene, boron nitride/boron nitride, and graphene/boron nitride bilayers are determined using several different corrections to first-principles approaches to account for the dispersion interactions. While the density functional dispersion correction, van der Waals density functional, meta–generalized gradient approximation, and adiabatic fluctuation-dissipation theorem methods (ACFDT-RPA) all lead to qualitatively similar predictions, the best accuracy is obtained through the application of the computationally expensive ACFDT-RPA method. We present an accurate ACFDT-RPA-based method to determine bilayer structure, generalized stacking-fault energy (GSFE), and band gaps as a function of the relative translation states of the two layers. The GSFE data clearly identify all of the stable and metastable bilayer translations as well as the barriers between them. Furthermore, this is key for predicting the sliding, formation, and adhesion energies for homo- and hetero-bilayers, as well as for the determination of defects in such multilayer van der Waals systems. These, in turn, provide an accurate approach for determining and manipulating the spatial variation of electronic structure.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012575

OSTI ID:: 1371100

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 15 Vol. 92; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (83)

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
Density functional theory and molecular clusters Hobza, Pavel; ?poner, Ji?�; Reschel, Tom�? Journal of Computational Chemistry, Vol. 16, Issue 11 https://doi.org/10.1002/jcc.540161102	journal	November 1995
Can (semi)local density functional theory account for the London dispersion forces? Kristyán, Sándor; Pulay, Péter Chemical Physics Letters, Vol. 229, Issue 3 https://doi.org/10.1016/0009-2614(94)01027-7	journal	October 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
A generalized Peierls–Nabarro model for curved dislocations and core structures of dislocation loops in Al and Cu Xiang, Yang; Wei, He; Ming, Pingbing Acta Materialia, Vol. 56, Issue 7 https://doi.org/10.1016/j.actamat.2007.11.033	journal	April 2008
Structure and energy of (111) low-angle twist boundaries in Al, Cu and Ni Dai, Shuyang; Xiang, Yang; Srolovitz, David J. Acta Materialia, Vol. 61, Issue 4 https://doi.org/10.1016/j.actamat.2012.11.010	journal	February 2013
Atomistic, generalized Peierls–Nabarro and analytical models for (111) twist boundaries in Al, Cu and Ni for all twist angles Dai, Shuyang; Xiang, Yang; Srolovitz, David J. Acta Materialia, Vol. 69 https://doi.org/10.1016/j.actamat.2014.01.022	journal	May 2014
Treatment of Layered Structures Using a Semilocal meta-GGA Density Functional Madsen, Georg K. H.; Ferrighi, Lara; Hammer, Bjørk The Journal of Physical Chemistry Letters, Vol. 1, Issue 2 https://doi.org/10.1021/jz9002422	journal	December 2009
Imaging Stacking Order in Few-Layer Graphene Lui, Chun Hung; Li, Zhiqiang; Chen, Zheyuan Nano Letters, Vol. 11, Issue 1 https://doi.org/10.1021/nl1032827	journal	January 2011
Tunable Exciton Funnel Using Moiré Superlattice in Twisted van der Waals Bilayer Wu, Menghao; Qian, Xiaofeng; Li, Ju Nano Letters, Vol. 14, Issue 9 https://doi.org/10.1021/nl502414t	journal	August 2014
Superlubric Sliding of Graphene Nanoflakes on Graphene Feng, Xiaofeng; Kwon, Sangku; Park, Jeong Young ACS Nano, Vol. 7, Issue 2 https://doi.org/10.1021/nn305722d	journal	January 2013
Crystal Structure of Boron Nitride Pease, R. S. Nature, Vol. 165, Issue 4201 https://doi.org/10.1038/165722b0	journal	May 1950
Two-dimensional gas of massless Dirac fermions in graphene Novoselov, K. S.; Geim, A. K.; Morozov, S. V. Nature, Vol. 438, Issue 7065, p. 197-200 https://doi.org/10.1038/nature04233	journal	November 2005
Experimental observation of the quantum Hall effect and Berry's phase in graphene Zhang, Yuanbo; Tan, Yan-Wen; Stormer, Horst L. Nature, Vol. 438, Issue 7065, p. 201-204 https://doi.org/10.1038/nature04235	journal	November 2005
Direct observation of a widely tunable bandgap in bilayer graphene Zhang, Yuanbo; Tang, Tsung-Ta; Girit, Caglar Nature, Vol. 459, Issue 7248 https://doi.org/10.1038/nature08105	journal	June 2009
Dislocations in bilayer graphene Butz, Benjamin; Dolle, Christian; Niekiel, Florian Nature, Vol. 505, Issue 7484 https://doi.org/10.1038/nature12780	journal	December 2013
The rise of graphene Geim, A. K.; Novoselov, K. S. Nature Materials, Vol. 6, Issue 3, p. 183-191 https://doi.org/10.1038/nmat1849	journal	March 2007
Cross-sectional imaging of individual layers and buried interfaces of graphene-based heterostructures and superlattices Haigh, S. J.; Gholinia, A.; Jalil, R. Nature Materials, Vol. 11, Issue 9 https://doi.org/10.1038/nmat3386	journal	July 2012
Boron nitride substrates for high-quality graphene electronics Dean, C. R.; Young, A. F.; Meric, I. Nature Nanotechnology, Vol. 5, Issue 10, p. 722-726 https://doi.org/10.1038/nnano.2010.172	journal	August 2010
Observation of Van Hove singularities in twisted graphene layers Li, Guohong; Luican, A.; Lopes dos Santos, J. M. B. Nature Physics, Vol. 6, Issue 2 https://doi.org/10.1038/nphys1463	journal	November 2009
Unconventional quantum Hall effect and Berry’s phase of 2π in bilayer graphene Novoselov, K. S.; McCann, E.; Morozov, S. V. Nature Physics, Vol. 2, Issue 3 https://doi.org/10.1038/nphys245	journal	February 2006
Chiral tunnelling and the Klein paradox in graphene Katsnelson, M. I.; Novoselov, K. S.; Geim, A. K. Nature Physics, Vol. 2, Issue 9 https://doi.org/10.1038/nphys384	journal	August 2006
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Elastic Constants of Compression‐Annealed Pyrolytic Graphite Blakslee, O. L.; Proctor, D. G.; Seldin, E. J. Journal of Applied Physics, Vol. 41, Issue 8 https://doi.org/10.1063/1.1659428	journal	July 1970
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 123, Issue 17 https://doi.org/10.1063/1.2085170	journal	November 2005
Theoretical elastic behavior for hexagonal boron nitride Green, J. F.; Bolland, T. K.; Bolland, J. W. The Journal of Chemical Physics, Vol. 64, Issue 2 https://doi.org/10.1063/1.432257	journal	January 1976
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation Sun, Jianwei; Xiao, Bing; Ruzsinszky, Adrienn The Journal of Chemical Physics, Vol. 137, Issue 5 https://doi.org/10.1063/1.4742312	journal	August 2012
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence Sun, Jianwei; Haunschild, Robin; Xiao, Bing The Journal of Chemical Physics, Vol. 138, Issue 4 https://doi.org/10.1063/1.4789414	journal	January 2013
Moire bands in twisted double-layer graphene Bistritzer, R.; MacDonald, A. H. Proceedings of the National Academy of Sciences, Vol. 108, Issue 30 https://doi.org/10.1073/pnas.1108174108	journal	July 2011
Intrinsic stacking faults in body-centred cubic crystals Vítek, V. Philosophical Magazine, Vol. 18, Issue 154 https://doi.org/10.1080/14786436808227500	journal	October 1968
A review and outlook for an anomaly of scanning tunnelling microscopy (STM): superlattices on graphite Pong, Wing-Tat; Durkan, Colm Journal of Physics D: Applied Physics, Vol. 38, Issue 21 https://doi.org/10.1088/0022-3727/38/21/R01	journal	October 2005
The size of a dislocation Peierls, R. Proceedings of the Physical Society, Vol. 52, Issue 1 https://doi.org/10.1088/0959-5309/52/1/305	journal	January 1940
Dislocations in a simple cubic lattice Nabarro, F. R. N. Proceedings of the Physical Society, Vol. 59, Issue 2 https://doi.org/10.1088/0959-5309/59/2/309	journal	March 1947
The Theory of Intermolecular Forces Stone, Anthony Oxford University Press https://doi.org/10.1093/acprof:oso/9780199672394.001.0001	book	January 2013
Lattice Constants of Graphite at Low Temperatures Baskin, Y.; Meyer, L. Physical Review, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRev.100.544	journal	October 1955
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Electronic effects in scanning tunneling microscopy: Moiré pattern on a graphite surface Rong, Zhao Y.; Kuiper, Pieter Physical Review B, Vol. 48, Issue 23 https://doi.org/10.1103/PhysRevB.48.17427	journal	December 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
General-stacking-fault energies in highly strained metallic environments: Ab initio calculations Brandl, C.; Derlet, P. M.; Van Swygenhoven, H. Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/PhysRevB.76.054124	journal	August 2007
Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations Giovannetti, Gianluca; Khomyakov, Petr A.; Brocks, Geert Physical Review B, Vol. 76, Issue 7 https://doi.org/10.1103/PhysRevB.76.073103	journal	August 2007
Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory Harl, Judith; Kresse, Georg Physical Review B, Vol. 77, Issue 4 https://doi.org/10.1103/PhysRevB.77.045136	journal	January 2008
Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids Harl, Judith; Schimka, Laurids; Kresse, Georg Physical Review B, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevB.81.115126	journal	March 2010
Higher-accuracy van der Waals density functional Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.081101	journal	August 2010
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA functional study Andersen, Mie; Hornekær, Liv; Hammer, Bjørk Physical Review B, Vol. 86, Issue 8 https://doi.org/10.1103/PhysRevB.86.085405	journal	August 2012
Effect of strain on the stacking fault energy of copper: A first-principles study Branicio, P. S.; Zhang, J. Y.; Srolovitz, D. J. Physical Review B, Vol. 88, Issue 6 https://doi.org/10.1103/PhysRevB.88.064104	journal	August 2013
Theory of the Raman spectrum of rotated double-layer graphene Coh, Sinisa; Tan, Liang Z.; Louie, Steven G. Physical Review B, Vol. 88, Issue 16 https://doi.org/10.1103/PhysRevB.88.165431	journal	October 2013
Stacking textures and singularities in bilayer graphene Gong, Xingting; Mele, E. J. Physical Review B, Vol. 89, Issue 12 https://doi.org/10.1103/PhysRevB.89.121415	journal	March 2014
Ab initio theory of moiré superlattice bands in layered two-dimensional materials Jung, Jeil; Raoux, Arnaud; Qiao, Zhenhua Physical Review B, Vol. 89, Issue 20 https://doi.org/10.1103/PhysRevB.89.205414	journal	May 2014
Interpretation of van der Waals density functionals Hyldgaard, Per; Berland, Kristian; Schröder, Elsebeth Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075148	journal	August 2014
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 100, Issue 14 https://doi.org/10.1103/PhysRevLett.100.146401	journal	April 2008
Accurate Bulk Properties from Approximate Many-Body Techniques Harl, Judith; Kresse, Georg Physical Review Letters, Vol. 103, Issue 5 https://doi.org/10.1103/PhysRevLett.103.056401	journal	July 2009
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
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation Lebègue, S.; Harl, J.; Gould, Tim Physical Review Letters, Vol. 105, Issue 19 https://doi.org/10.1103/PhysRevLett.105.196401	journal	November 2010
Raman Spectroscopy Study of Rotated Double-Layer Graphene: Misorientation-Angle Dependence of Electronic Structure Kim, Kwanpyo; Coh, Sinisa; Tan, Liang Z. Physical Review Letters, Vol. 108, Issue 24 https://doi.org/10.1103/PhysRevLett.108.246103	journal	June 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
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds Sun, Jianwei; Xiao, Bing; Fang, Yuan Physical Review Letters, Vol. 111, Issue 10 https://doi.org/10.1103/PhysRevLett.111.106401	journal	September 2013
Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints Gao, Wang; Tkatchenko, Alexandre Physical Review Letters, Vol. 114, Issue 9 https://doi.org/10.1103/PhysRevLett.114.096101	journal	March 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Landau-Level Degeneracy and Quantum Hall Effect in a Graphite Bilayer McCann, Edward; Fal’ko, Vladimir I. Physical Review Letters, Vol. 96, Issue 8 https://doi.org/10.1103/PhysRevLett.96.086805	journal	March 2006
First-Principles Description of Correlation Effects in Layered Materials Marini, Andrea; García-González, P.; Rubio, Angel Physical Review Letters, Vol. 96, Issue 13 https://doi.org/10.1103/PhysRevLett.96.136404	journal	April 2006
Graphene Bilayer with a Twist: Electronic Structure Lopes dos Santos, J. M. B.; Peres, N. M. R.; Castro Neto, A. H. Physical Review Letters, Vol. 99, Issue 25 https://doi.org/10.1103/PhysRevLett.99.256802	journal	December 2007
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
Frictional Characteristics of Atomically Thin Sheets Lee, C.; Li, Q.; Kalb, W. Science, Vol. 328, Issue 5974, p. 76-80 https://doi.org/10.1126/science.1184167	journal	April 2010
Field-Effect Tunneling Transistor Based on Vertical Graphene Heterostructures Britnell, L.; Gorbachev, R. V.; Jalil, R. Science, Vol. 335, Issue 6071 https://doi.org/10.1126/science.1218461	journal	February 2012
The rise of graphene Rodgers, Peter; Geim, A. K.; Novoselov, K. S. Nanoscience and Technology: A Collection of Reviews from Nature Journals, p. 11-19 https://doi.org/10.1142/9789814287005_0002	book	August 2009
Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride Marom, Noa; Bernstein, Jonathan; Garel, Jonathan arXiv https://doi.org/10.48550/arxiv.1002.1728	text	January 2010
Moire bands in twisted double-layer graphene Bistritzer, R.; MacDonald, A. H. arXiv https://doi.org/10.48550/arxiv.1009.4203	text	January 2010
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos arXiv https://doi.org/10.48550/arxiv.1102.1358	text	January 2011
Cross-sectional imaging of individual layers and buried interfaces of graphene-based heterostructures and superlattices Haigh, S. J.; Gholinia, A.; Jalil, R. arXiv https://doi.org/10.48550/arxiv.1206.6698	text	January 2012
Semilocal and Hybrid Meta-Generalized Gradient Approximations Based on the Understanding of the Kinetic-Energy-Density Dependence Sun, Jianwei; Haunschild, Robin; Xiao, Bing arXiv https://doi.org/10.48550/arxiv.1301.2239	text	January 2013
Theory of the Raman spectrum of rotated double-layer graphene Coh, Sinisa; Tan, Liang Z.; Louie, Steven G. arXiv https://doi.org/10.48550/arxiv.1304.5002	text	January 2013
Stacking Textures and Singularities in Bilayer Graphene Gong, Xingting; Mele, E. J. arXiv https://doi.org/10.48550/arxiv.1308.5574	text	January 2013
Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene Zhang, Yuanbo; Tan, Yan-Wen; Stormer, Horst L. arXiv https://doi.org/10.48550/arxiv.cond-mat/0509355	text	January 2005
Landau level degeneracy and quantum Hall effect in a graphite bilayer McCann, Edward; Fal'ko, Vladimir I. arXiv https://doi.org/10.48550/arxiv.cond-mat/0510237	text	January 2005
Unconventional quantum Hall effect and Berry's phase of 2pi in bilayer graphene Novoselov, K. S.; McCann, E.; Morozov, S. V. arXiv https://doi.org/10.48550/arxiv.cond-mat/0602565	text	January 2006
Chiral tunneling and the Klein paradox in graphene Katsnelson, M. I.; Novoselov, K. S.; Geim, A. K. arXiv https://doi.org/10.48550/arxiv.cond-mat/0604323	text	January 2006

Cited By (14)

Energy Minimization of Two Dimensional Incommensurate Heterostructures Cazeaux, Paul; Luskin, Mitchell; Massatt, Daniel Archive for Rational Mechanics and Analysis, Vol. 235, Issue 2 https://doi.org/10.1007/s00205-019-01444-y	journal	August 2019
Atomic and electronic reconstruction at the van der Waals interface in twisted bilayer graphene Yoo, Hyobin; Engelke, Rebecca; Carr, Stephen Nature Materials, Vol. 18, Issue 5 https://doi.org/10.1038/s41563-019-0346-z	journal	April 2019
Tunable mosaic structures in van der Waals layered materials Quan, Silong; He, Linghui; Ni, Yong Physical Chemistry Chemical Physics, Vol. 20, Issue 39 https://doi.org/10.1039/c8cp04360d	journal	January 2018
Bending and interlayer shear moduli of ultrathin boron nitride nanosheet Qu, Wenyang; Bagchi, Soumendu; Chen, Xiaoming Journal of Physics D: Applied Physics, Vol. 52, Issue 46 https://doi.org/10.1088/1361-6463/ab3953	journal	August 2019
Conjugated π electron engineering of generalized stacking fault in graphene and h -BN Ouyang, Bin; Chen, Cheng; Song, J. Nanotechnology, Vol. 29, Issue 9 https://doi.org/10.1088/1361-6528/aaa663	journal	January 2018
Hybrid neural network potential for multilayer graphene Wen, Mingjian; Tadmor, Ellad B. Physical Review B, Vol. 100, Issue 19 https://doi.org/10.1103/physrevb.100.195419	journal	November 2019
Stacking in incommensurate graphene/hexagonal-boron-nitride heterostructures based on ab initio study of interlayer interaction Lebedev, Alexander V.; Lebedeva, Irina V.; Popov, Andrey M. Physical Review B, Vol. 96, Issue 8 https://doi.org/10.1103/physrevb.96.085432	journal	August 2017
Pressure dependence of the magic twist angle in graphene superlattices Carr, Stephen; Fang, Shiang; Jarillo-Herrero, Pablo Physical Review B, Vol. 98, Issue 8 https://doi.org/10.1103/physrevb.98.085144	journal	August 2018
Shear instability in twisted bilayer graphene Lin, Xianqing; Liu, Dan; Tománek, David Physical Review B, Vol. 98, Issue 19 https://doi.org/10.1103/physrevb.98.195432	journal	November 2018
Relaxation and domain formation in incommensurate two-dimensional heterostructures Carr, Stephen; Massatt, Daniel; Torrisi, Steven B. Physical Review B, Vol. 98, Issue 22 https://doi.org/10.1103/physrevb.98.224102	journal	December 2018
Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures Wen, Mingjian; Carr, Stephen; Fang, Shiang Physical Review B, Vol. 98, Issue 23 https://doi.org/10.1103/physrevb.98.235404	journal	December 2018
Stacking in incommensurate graphene/hexagonal-boron-nitride heterostructures based on ab initio study of interlayer interaction Lebedev, Alexander V.; Lebedeva, Irina V.; Popov, Andrey M. arXiv https://doi.org/10.48550/arxiv.1708.08889	text	January 2017
Atomic and electronic reconstruction at van der Waals interface in twisted bilayer graphene Yoo, Hyobin; Engelke, Rebecca; Carr, Stephen arXiv https://doi.org/10.48550/arxiv.1804.03806	text	January 2018
Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures Wen, Mingjian; Carr, Stephen; Fang, Shiang arXiv https://doi.org/10.48550/arxiv.1808.04485	text	January 2018

Similar Records

Graphene on boron-nitride: Moiré pattern in the van der Waals energy

Journal Article · 2014 · Applied Physics Letters · OSTI ID:22280531

Neek-Amal, M.; Peeters, F. M.

Origin of band gaps in graphene on hexagonal boron nitride

Journal Article · 2015 · Nature Communications · OSTI ID:1623965

Jung, Jeil; DaSilva, Ashley M.; MacDonald, Allan H.; +1 more

Stacking-engineered ferroelectricity in bilayer boron nitride

Journal Article · 2021 · Science · OSTI ID:1798525

Yasuda, Kenji; Wang, Xirui; Watanabe, Kenji; +2 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
catalysis (heterogeneous)
defects
energy storage (including batteries and capacitors)
hydrogen and fuel cells
materials and chemistry by design
mechanical behavior
solar (photovoltaic)
synthesis (novel materials)

Title: van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers

Citation Formats

References (83)

Cited By (14)

Similar Records

Related Subjects