The reduction of interfacial friction among hexagonal boron nitride nanosheets (h-BNNSs) is important for their application in nanoelectromechanical systems. In this work, a novel method via adjusting the electron redistribution to reduce the interlayer friction of the h-BNNS bilayers is proposed based on the theoretical calculation of the relationship between electron distribution state and corresponding friction performance. The theoretical calculation is performed based on density functional theory with a fluoride h-BNNS bilayer as a model. Calculations suggested that fluorine atoms can strongly bond to the h-BNNS and promote electron redistribution, inducing interesting surface behaviors of the h-BNNS bilayer. Fluorine doping can reduce the interlayer friction and even make the upper layer bend when the fluorine doping ratios increase further. This bending can promote the upper layer slide relative to the lower one, achieving superlubricity. The reduction is related to the electron transfer between layers and within layers, which is caused by the change in electrostatics and van der Waals interaction between the layers that resulted from the electron redistribution. This work opens up a new strategy to control the frictional properties of two-dimensional nanomaterials and provides a favorable proof for experimental analysis.
REFERENCES
1.
R. W.
Carpick
, “Controlling friction
,” Science
313
, 184
(2006
). 2.
A.
Vanossi
, N.
Manini
, M.
Urbakh
, S.
Zapperi
, and E.
Tosatti
, “Colloquium: Modeling friction: From nanoscale to mesoscale
,” Rev. Mod. Phys.
85
, 529
(2013
). 3.
K. S.
Novoselov
, V. I.
Fal′ko
, L.
Colombo
, P. R.
Gellert
, M. G.
Schwab
, and K.
Kim
, “A roadmap for graphene
,” Nature
490
, 192
(2012
). 4.
F.
Schwierz
, “Graphene transistors
,” Nat. Nanotechnol.
5
, 487
(2010
). 5.
J. C.
Spear
, B. W.
Ewers
, and J. D.
Batteas
, “2D-nanomaterials for controlling friction and wear at interfaces
,” Nano Today
10
, 301
(2015
). 6.
C.
Lee
, Q.
Li
, W.
Kalb
, X.-Z.
Liu
, H.
Berger
, R. W.
Carpick
, and J.
Hone
, “Frictional characteristics of atomically thin sheets
,” Science
328
, 76
(2010
). 7.
T.
Filleter
, J. L.
McChesney
, A.
Bostwick
, E.
Rotenberg
, K. V.
Emtsev
, T.
Seyller
, K.
Horn
, and R.
Bennewitz
, “Friction and dissipation in epitaxial graphene films
,” Phys. Rev. Lett.
102
, 086102
(2009
). 8.
X.
Li
, Y.
Zhu
, W.
Cai
, M.
Borysiak
, B.
Han
, D.
Chen
, R. D.
Piner
, L.
Colombo
, and R. S.
Ruoff
, “Transfer of large-area graphene films for high-performance transparent conductive electrodes
,” Nano Lett.
9
, 4359
(2009
). 9.
R. H.
Savage
, “Graphite lubrication
,” J. Appl. Phys.
19
, 1
(1948
). 10.
R. D.
Arnell
and D. G.
Teer
, “Lattice parameters of graphite in relation to friction and wear
,” Nature
218
, 1155
(1968
). 11.
B. K.
Yen
, B. E.
Schwickert
, and M. F.
Toney
, “Origin of low-friction behavior in graphite investigated by surface x-ray diffraction
,” Appl. Phys. Lett.
84
, 4702
(2004
). 12.
S. R.
Cohen
, L.
Rapoport
, E. A.
Ponomarev
, H.
Cohen
, T.
Tsirlina
, R.
Tenne
, and C.
Lévy-Clément
, “The tribological behavior of type II textured MX2 (M = Mo, W; X = S, Se) films
,” Thin Solid Films
324
, 190
(1998
). 13.
L.
Rapoport
, N.
Fleischer
, and R.
Tenne
, “Fullerene-like WS2 nanoparticles: Superior lubricants for harsh conditions
,” Adv. Mater.
15
, 651
(2003
). 14.
C.
Donnet
and A.
Erdemir
, “Historical developments and new trends in tribological and solid lubricant coatings
,” Surf. Coat Technol.
180-181
, 76
(2004
). 15.
S.
Brown
, J. L.
Musfeldt
, I.
Mihut
, J. B.
Betts
, A.
Migliori
, A.
Zak
, and R.
Tenne
, “Bulk vs nanoscaleWS2: Finite size effects and solid-state lubrication
,” Nano Lett.
7
, 2365
(2007
). 16.
Q.
Cai
, S.
Mateti
, W.
Yang
, R.
Jones
, K.
Watanabe
, T.
Taniguchi
, S.
Huang
, Y.
Chen
, and L. H.
Li
, “Boron nitride nanosheets improve sensitivity and reusability of surface-enhanced Raman spectroscopy
,” Angew. Chem. Int. Ed. Engl.
55
, 8405
(2016
). 17.
Q.
Cai
, A.
Du
, G.
Gao
, S.
Mateti
, B. C. C.
Cowie
, D.
Qian
, S.
Zhang
, Y.
Lu
, L.
Fu
, T.
Taniguchi
, S.
Huang
, Y.
Chen
, R. S.
Ruoff
, and L. H.
Li
, “Molecule-induced conformational change in boron nitride nanosheets with enhanced surface adsorption
,” Adv. Funct. Mater.
26
, 8202
(2016
). 18.
A.
Rubio
, J. L.
Corkill
, and M. L.
Cohen
, “Theory of graphitic boron nitride nanotubes
,” Phys. Rev. B
49
, 5081
(1994
). 19.
Y.
Yu
, H.
Chen
, Y.
Liu
, V. S. J.
Craig
, C.
Wang
, L. H.
Li
, and Y.
Chen
, “Superhydrophobic and superoleophilic porous boron nitride nanosheet/polyvinylidene fluoride composite material for oil-polluted water cleanup
,” Adv. Mater. Interfaces
2
, 1400267
(2015
). 20.
L. H.
Li
, J.
Cervenka
, K.
Watanabe
, T.
Taniguchi
, and Y.
Chen
, “Strong oxidation resistance of atomically thin boron nitride nanosheets
,” ACS Nano
8
, 1457
(2014
). 21.
Q.
Weng
, X.
Wang
, X.
Wang
, Y.
Bando
, and D.
Golberg
, “Functionalized hexagonal boron nitride nanomaterials: Emerging properties and applications
,” Chem. Soc. Rev.
45
, 3989
(2016
). 22.
Z.
Zhang
, X. C.
Zeng
, and W.
Guo
, “Fluorinating hexagonal boron nitride into diamond-like nanofilms with tunable band gap and ferromagnetism
,” J. Am. Chem. Soc.
133
, 14831
(2011
). 23.
Y.
Zhao
, X.
Wu
, J.
Yang
, and X. C.
Zeng
, “Oxidation of a two-dimensional hexagonal boron nitride monolayer: A first-principles study
,” Phys. Chem. Chem. Phys.
14
, 5545
(2012
). 24.
B.
Huang
, H.
Xiang
, J.
Yu
, and S. H.
Wei
, “Effective control of the charge and magnetic states of transition-metal atoms on single-layer boron nitride
,” Phys. Rev. Lett.
108
, 206802
(2012
). 25.
L.
Kou
, A.
Du
, C.
Chen
, and T.
Frauenheim
, “Strain engineering of selective chemical adsorption on monolayer MoS2
,” Nanoscale
6
, 5156
(2014
). 26.
Y.
Guo
and W.
Guo
, “Insulating to metallic transition of an oxidized boron nitride nanosheet coating by tuning surface oxygen adsorption
,” Nanoscale
6
, 3731
(2014
). 27.
A.
Falin
, Q.
Cai
, E. J. G.
Santos
, D.
Scullion
, D.
Qian
, R.
Zhang
, Z.
Yang
, S.
Huang
, K.
Watanabe
, T.
Taniguchi
, M. R.
Barnett
, Y.
Chen
, R. S.
Ruoff
, and L. H.
Li
, “Mechanical properties of atomically thin boron nitride and the role of interlayer interactions
,” Nat. Commun.
8
, 15815
(2017
). 28.
Y.
Guo
, J.
Qiu
, and W.
Guo
, “Reduction of interfacial friction in commensurate graphene/h-BN heterostructures by surface functionalization
,” Nanoscale
8
, 575
(2016
). 29.
C.
Tang
, Y.
Bando
, Y.
Huang
, S.
Yue
, C.
Gu
, F.
Xu
, and D.
Golberg
, “Fluorination and electrical conductivity of BN nanotubes
,” J. Am. Chem. Soc.
127
, 6552
(2005
). 30.
S.
Radhakrishnan
, D.
Das
, A.
Samanta
, C. A.
de Los Reyes
, L.
Deng
, L. B.
Alemany
, T. K.
Weldeghiorghis
, V. N.
Khabashesku
, V.
Kochat
, Z.
Jin
, P. M.
Sudeep
, A. A.
Marti
, C. W.
Chu
, A.
Roy
, C. S.
Tiwary
, A. K.
Singh
, and P. M.
Ajayan
, “Fluorinated h-BN as a magnetic semiconductor
,” Sci. Adv.
3
, e1700842
(2017
). 31.
J.
Zhou
, Q.
Wang
, Q.
Sun
, and P.
Jena
, “Electronic and magnetic properties of a BN sheet decorated with hydrogen and fluorine
,” Phys. Rev. B
81
, 085442
(2010
). 32.
A.
Bhattacharya
, S.
Bhattacharya
, and G. P.
Das
, “Band gap engineering by functionalization of BN sheet
,” Phys. Rev. B
85
, 035415
(2012
). 33.
X.
Li
, J.
Zhao
, and J.
Yang
, “Semihydrogenated BN sheet: A promising visible-light driven photocatalyst for water splitting
,” Sci. Rep.
3
, 1858
(2013
). 34.
H.
Si
, G.
Lian
, A.
Wang
, D.
Cui
, M.
Zhao
, Q.
Wang
, and C. P.
Wong
, “Large-scale synthesis of few-layer F-BN nanocages with zigzag-edge triangular antidot defects and investigation of the advanced ferromagnetism
,” Nano Lett.
15
, 8122
(2015
). 35.
A. E.
Filippov
, M.
Dienwiebel
, J. W. M.
Frenken
, J.
Klafter
, and M.
Urbakh
, “Torque and twist against superlubricity
,” Phys. Rev. Lett.
100
, 046102
(2008
). 36.
B.
Delley
, “An all-electron numerical method for solving the local density functional for polyatomic molecules
,” J. Chem. Phys.
92
, 508
(1990
). 37.
B.
Delley
, “From molecules to solids with the DMol3 approach
,” J. Chem. Phys.
113
, 7756
(2000
). 38.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, “Generalized gradient approximation made simple
,” Phys. Rev. Lett.
77
, 3865
(1996
). 39.
S.
Grimme
, “Semiempirical GGA-type density functional constructed with a long-range dispersion correction
,” J. Comput. Chem.
27
, 1787
(2006
). 40.
X.
An
, H.
Yao
, F.
Ma
, and Z.
Lu
, “The influence of electronic transfer on friction properties of hexagonal boron nitride
,” RSC Adv.
5
, 106239
(2015
). 41.
J.
Robertson
, “Electronic structure and core exciton of hexagonal boron nitride
,” Phys. Rev. B
29
, 2131
(1984
). 42.
N.
Marom
, J.
Bernstein
, J.
Garel
, A.
Tkatchenko
, E.
Joselevich
, L.
Kronik
, and O.
Hod
, “Stacking and registry effects in layered materials: The case of hexagonal boron nitride
,” Phys. Rev. Lett.
105
, 046801
(2010
). 43.
P.
Pulay
, “Improved SCF convergence acceleration
,” J. Comput. Chem.
3
, 556
(1982
). 44.
M.
Topsakal
, E.
Aktürk
, and S.
Ciraci
, “First-principles study of two- and one-dimensional honeycomb structures of boron nitride
,” Phys. Rev. B
79
, 115442
(2009
). 45.
D. G.
Kvashnin
, P. B.
Sorokin
, G.
Seifert
, and L. A.
Chernozatonskii
, “MoS2 decoration by Mo-atoms and the MoS2–Mo–graphene heterostructure: A theoretical study
,” Phys. Chem. Chem. Phys.
17
, 28770
(2015
). 46.
C.
Ataca
, M.
Topsakal
, E.
Aktürk
, and S.
Ciraci
, “A comparative study of lattice dynamics of three- and two-dimensional MoS2
,” J. Phys. Chem. C
115
, 16354
(2011
). 47.
C.
Zhang
and Q.
Sun
, “A honeycomb BeN2 sheet with a desirable direct band gap and high carrier mobility
,” J. Phys. Chem. Lett.
7
, 2664
(2016
). 48.
H.
Zhang
, Z.
Guo
, H.
Gao
, and T.
Chang
, “Stiffness-dependent interlayer friction of graphene
,” Carbon
94
, 60
(2015
). 49.
Y.
Bai
, J.
Zhang
, Y.
Wang
, Z.
Cao
, L.
An
, B.
Zhang
, Y.
Yu
, J.
Zhang
, and C.
Wang
, “Ball milling of hexagonal boron nitride microflakes in ammonia fluoride solution gives fluorinated nanosheets that serve as effective water-dispersible lubricant additives
,” ACS Appl. Nano. Mater.
2
, 3187
(2019
). 50.
Z.
Gong
, J.
Shi
, B.
Zhang
, and J.
Zhang
, “Graphene nano scrolls responding to superlow friction of amorphous carbon
,” Carbon
116
, 310
(2017
). 51.
X.
Blase
, A.
Rubio
, S. G.
Louie
, and M. L.
Cohen
, “Quasiparticle band structure of bulk hexagonal boron nitride and related systems
,” Phys. Rev. B
51
, 6868
(1995
). 52.
P. J.
Hasnip
, K.
Refson
, M. I. J.
Probert
, J. R.
Yates
, S. J.
Clark
, and C. J.
Pickard
, “Density functional theory in the solid state
,” Philos. Trans. R. Soc. A
372
, 20130270
(2014
). © 2019 Author(s).
2019
Author(s)
You do not currently have access to this content.