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Title: Evaluating the exfoliation of two-dimensional materials with a Green's function surface model

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Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 101 Journal Issue: 7; Journal ID: ISSN 2469-9950
American Physical Society
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United States

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An, Yipeng, Hou, Yusheng, Gong, Shijing, Wu, Ruqian, Zhao, Chuanxi, Wang, Tianxing, Jiao, Zhaoyong, Wang, Heyan, and Liu, Wuming. Evaluating the exfoliation of two-dimensional materials with a Green's function surface model. United States: N. p., 2020. Web. doi:10.1103/PhysRevB.101.075416.
An, Yipeng, Hou, Yusheng, Gong, Shijing, Wu, Ruqian, Zhao, Chuanxi, Wang, Tianxing, Jiao, Zhaoyong, Wang, Heyan, & Liu, Wuming. Evaluating the exfoliation of two-dimensional materials with a Green's function surface model. United States. doi:10.1103/PhysRevB.101.075416.
An, Yipeng, Hou, Yusheng, Gong, Shijing, Wu, Ruqian, Zhao, Chuanxi, Wang, Tianxing, Jiao, Zhaoyong, Wang, Heyan, and Liu, Wuming. Thu . "Evaluating the exfoliation of two-dimensional materials with a Green's function surface model". United States. doi:10.1103/PhysRevB.101.075416.
title = {Evaluating the exfoliation of two-dimensional materials with a Green's function surface model},
author = {An, Yipeng and Hou, Yusheng and Gong, Shijing and Wu, Ruqian and Zhao, Chuanxi and Wang, Tianxing and Jiao, Zhaoyong and Wang, Heyan and Liu, Wuming},
abstractNote = {},
doi = {10.1103/PhysRevB.101.075416},
journal = {Physical Review B},
number = 7,
volume = 101,
place = {United States},
year = {2020},
month = {2}

Journal Article:
Free Publicly Available Full Text
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DOI: 10.1103/PhysRevB.101.075416

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Works referenced in this record:

Tunable Type-II Bi VO 4 / g - C 3 N 4 Nanoheterostructures for Photocatalysis Applications
journal, April 2019

Liquid Exfoliation of Layered Materials
journal, June 2013

  • Nicolosi, V.; Chhowalla, M.; Kanatzidis, M. G.
  • Science, Vol. 340, Issue 6139, p. 1226419
  • DOI: 10.1126/science.1226419

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Atomic-scale imaging of carbon nanofibre growth
journal, January 2004

  • Helveg, Stig; López-Cartes, Carlos; Sehested, Jens
  • Nature, Vol. 427, Issue 6973
  • DOI: 10.1038/nature02278

Doping Graphene with Metal Contacts
journal, July 2008

Carrier and Polarization Dynamics in Monolayer MoS 2
journal, January 2014

Two-dimensional covalent carbon nitride nanosheets: synthesis, functionalization, and applications
journal, January 2015

  • Zhang, Jinshui; Chen, Yan; Wang, Xinchen
  • Energy & Environmental Science, Vol. 8, Issue 11
  • DOI: 10.1039/C5EE01895A

Measurement of the cleavage energy of graphite
journal, August 2015

  • Wang, Wen; Dai, Shuyang; Li, Xide
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8853

Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta
journal, March 2017

  • Papior, Nick; Lorente, Nicolás; Frederiksen, Thomas
  • Computer Physics Communications, Vol. 212
  • DOI: 10.1016/j.cpc.2016.09.022

Maximally localized Wannier functions: Theory and applications
journal, October 2012

  • Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R.
  • Reviews of Modern Physics, Vol. 84, Issue 4
  • DOI: 10.1103/RevModPhys.84.1419

Experimental realization of two-dimensional boron sheets
journal, March 2016

  • Feng, Baojie; Zhang, Jin; Zhong, Qing
  • Nature Chemistry, Vol. 8, Issue 6
  • DOI: 10.1038/nchem.2491

Graphene–nickel interfaces: a review
journal, January 2014

Negative-Differential-Resistance Devices Achieved by Band-Structure Engineering in Silicene under Periodic Potentials
journal, October 2018

Electrical control of 2D magnetism in bilayer CrI3
journal, April 2018

GeP 3 : A Small Indirect Band Gap 2D Crystal with High Carrier Mobility and Strong Interlayer Quantum Confinement
journal, February 2017

Graphene and Graphene Oxide: Synthesis, Properties, and Applications
journal, June 2010

  • Zhu, Yanwu; Murali, Shanthi; Cai, Weiwei
  • Advanced Materials, Vol. 22, Issue 35, p. 3906-3924
  • DOI: 10.1002/adma.201001068

Probing magnetism in 2D van der Waals crystalline insulators via electron tunneling
journal, May 2018

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

Type-II Ising Superconductivity in Two-Dimensional Materials with Spin-Orbit Coupling
journal, September 2019

Discovery of Weyl Nodal Lines in a Single-Layer Ferromagnet
journal, September 2019

Ab initio modeling of open systems: Charge transfer, electron conduction, and molecular switching of a C 60 device
journal, March 2001

Density-functional method for nonequilibrium electron transport
journal, March 2002

  • Brandbyge, Mads; Mozos, José-Luis; Ordejón, Pablo
  • Physical Review B, Vol. 65, Issue 16, Article No. 165401
  • DOI: 10.1103/PhysRevB.65.165401

Topological proximity effect in a topological insulator hybrid
journal, March 2015

  • Shoman, T.; Takayama, A.; Sato, T.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7547

Half Layer By Half Layer Growth of a Blue Phosphorene Monolayer on a GaN(001) Substrate
journal, January 2017

Epitaxial growth of two-dimensional stanene
journal, August 2015

  • Zhu, Feng-feng; Chen, Wei-jiong; Xu, Yong
  • Nature Materials, Vol. 14, Issue 10
  • DOI: 10.1038/nmat4384

General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function
journal, April 2016

Large Area, Few-Layer Graphene Films on Arbitrary Substrates by Chemical Vapor Deposition
journal, January 2009

  • Reina, Alfonso; Jia, Xiaoting; Ho, John
  • Nano Letters, Vol. 9, Issue 1
  • DOI: 10.1021/nl801827v

First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
journal, November 2017

Band Structure of the IV-VI Black Phosphorus Analog and Thermoelectric SnSe
journal, April 2018

Wet-chemical synthesis and applications of non-layer structured two-dimensional nanomaterials
journal, August 2015

  • Tan, Chaoliang; Zhang, Hua
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8873

A Rigorous Method of Calculating Exfoliation Energies from First Principles
journal, April 2018

Simulations of Quantum Transport in Sub-5-nm Monolayer Phosphorene Transistors
journal, August 2018

Giant Magnetic Anisotropy Induced by Ligand L S Coupling in Layered Cr Compounds
journal, May 2019

Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2
journal, October 2018

Interfacial Properties of Monolayer Antimonene Devices
journal, June 2019

Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2
journal, August 2011

  • Naguib, Michael; Kurtoglu, Murat; Presser, Volker
  • Advanced Materials, Vol. 23, Issue 37, p. 4248-4253
  • DOI: 10.1002/adma.201102306

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012

  • Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
  • Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
  • DOI: 10.1038/nnano.2012.193

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

  • Soler, José M.; Artacho, Emilio; Gale, Julian D.
  • Journal of Physics: Condensed Matter, Vol. 14, Issue 11
  • DOI: 10.1088/0953-8984/14/11/302

Controllable magnitude and anisotropy of the electrical conductivity of Hf 3 C 2 O 2 MXene
journal, March 2017

  • Zha, Xian-Hu; Zhou, Jie; Luo, Kan
  • Journal of Physics: Condensed Matter, Vol. 29, Issue 16
  • DOI: 10.1088/1361-648X/aa62da

Negative differential conductance effect and electrical anisotropy of 2D ZrB 2 monolayers
journal, December 2018

  • An, Yipeng; Jiao, Jutao; Hou, Yusheng
  • Journal of Physics: Condensed Matter, Vol. 31, Issue 6
  • DOI: 10.1088/1361-648X/aaf5b2

Calculation of angle-resolved photo emission spectra within the one-step model of photo emission—Recent developments
journal, April 2011

  • Minár, J.; Braun, J.; Mankovsky, S.
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 184, Issue 3-6
  • DOI: 10.1016/j.elspec.2011.01.009

Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface
journal, May 2009

  • Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang
  • Nature Physics, Vol. 5, Issue 6, p. 438-442
  • DOI: 10.1038/nphys1270

Quasi-Free-Standing Graphene Monolayer on a Ni Crystal through Spontaneous Na Intercalation
journal, July 2014

Germanium monosulfide monolayer: a novel two-dimensional semiconductor with a high carrier mobility
journal, January 2016

  • Li, Feng; Liu, Xiuhong; Wang, Yu
  • Journal of Materials Chemistry C, Vol. 4, Issue 11
  • DOI: 10.1039/C6TC00454G

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Potassium intercalation in graphite: A van der Waals density-functional study
journal, October 2007

Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit
journal, June 2017

  • Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén
  • Nature, Vol. 546, Issue 7657
  • DOI: 10.1038/nature22391

Unveiling the Electric-Current-Limiting and Photodetection Effect in Two-Dimensional Hydrogenated Borophene
journal, June 2019

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
journal, December 2015

The growth modes of graphene in the initial stage of a chemical vapor-deposition process
journal, January 2016

Strain-Enhanced p Doping in Monolayer MoS 2
journal, February 2018

Large Scale Growth and Characterization of Atomic Hexagonal Boron Nitride Layers
journal, August 2010

  • Song, Li; Ci, Lijie; Lu, Hao
  • Nano Letters, Vol. 10, Issue 8, p. 3209-3215
  • DOI: 10.1021/nl1022139

Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon
journal, April 2012

Black phosphorus field-effect transistors
journal, March 2014

Fermi-level pinning, charge transfer, and relaxation of spin-momentum locking at metal contacts to topological insulators
journal, August 2014

2D metal carbides and nitrides (MXenes) for energy storage
journal, January 2017

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
journal, October 2019

  • Smidstrup, Søren; Markussen, Troels; Vancraeyveld, Pieter
  • Journal of Physics: Condensed Matter, Vol. 32, Issue 1
  • DOI: 10.1088/1361-648X/ab4007