Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC. Our results show that BC is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching , a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in and decreases to zero in . BC nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0–1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character.
REFERENCES
1.
A.
Rubio
, “Nanoscale patchworks
,” Nat. Mater.
9
, 379
(2010
). 2.
M.
Kawaguchi
, “B/C/N materials based on the graphite network
,” Adv. Mater.
9
, 615
–625
(1997
). 3.
R. B.
Kaner
, J.
Kouvetakis
, C. E.
Warble
, M. L.
Sattler
, and N.
Bartlett
, “Boron-carbon-nitrogen materials of graphite-like structure
,” Mater. Res. Bull.
22
, 399
–404
(1987
). 4.
M.
O.Watanabe
, S.
Itoh
, K.
Mizushima
, and T.
Sasaki
, “Electrical properties of BCN thin films prepared by chemical vapor deposition
,” J. Appl. Phys.
78
, 2880
–2882
(1995
). 5.
M.
Kawaguchi
, T.
Kawashima
, and T.
Nakajima
, “Syntheses and structures of new graphite-like materials of composition BCN(H) and BCN(H)
,” Chem. Mater.
8
, 1197
–1201
(1996
). 6.
J.
Kouvetakis
, T.
Sasaki
, C.
Shen
, R.
Hagiwara
, M.
Lerner
, K. M.
Krishnan
, and N.
Bartlett
, “Novel aspects of graphite intercalation by fluorine and fluorides and new B/C, C/N and B/C/N materials based on the graphite network
,” Synthetic Met.
34
, 1
–7
(1989
). 7.
T.
Sasaki
, M.
Akaishi
, S.
Yamaoka
, Y.
Fujiki
, and T.
Oikawa
, “Simultaneous crystallization of diamond and cubic boron nitride from the graphite relative boron carbide nitride (N) under high pressure/high temperature conditions
,” Chem. Mater.
5
, 695
–699
(1993
). 8.
A. Y.
Liu
, R. M.
Wentzcovitch
, and M. L.
Cohen
, “Atomic arrangement and electronic structure of N
,” Phys. Rev. B
39
, 1760
–1765
(1989
). 9.
H.
Nozaki
and S.
Itoh
, “Structural stability of BCN
,” J. Phys. Chem. Solids
57
, 41
–49
(1996
). 10.
A.
Rubio
, J. L.
Corkill
, and M. L.
Cohen
, “Theory of graphitic boron nitride nanotubes
,” Phys. Rev. B
49
, 5081
–5084
(1994
). 11.
Y.
Miyamoto
, A.
Rubio
, M. L.
Cohen
, and S. G.
Louie
, “Chiral tubules of hexagonal N
,” Phys. Rev. B
50
, 4976
–4979
(1994
). 12.
Z.
Weng-Sieh
, K.
Cherrey
, N. G.
Chopra
, X.
Blase
, Y.
Miyamoto
, A.
Rubio
, M. L.
Cohen
, S. G.
Louie
, A.
Zettl
, and R.
Gronsky
, “Synthesis of BCN nanotubules
,” Phys. Rev. B
51
, 11229
–11232
(1995
). 13.
T. B.
Martins
, R. H.
Miwa
, A. J. R.
da Silva
, and A.
Fazzio
, “Electronic and transport properties of boron-doped graphene nanoribbons
,” Phys. Rev. Lett.
98
, 196803
(2007
). 14.
M.
Deifallah
, P. F.
McMillan
, and F.
Corá
, “Electronic and structural properties of two-dimensional carbon nitride graphenes
,” J. Phys. Chem. C
112
, 5447
–5453
(2008
). 15.
D.
Wei
, Y.
Liu
, Y.
Wang
, H.
Zhang
, L.
Huang
, and G.
Yu
, “Synthesis of N-doped graphene by chemical vapor deposition and its electrical properties
,” Nano Lett.
9
, 1752
–1758
(2009
). 16.
W.-Q.
Han
, W.
Mickelson
, J.
Cumings
, and A.
Zettl
, “Transformation of nanotubes to pure BN nanotubes
,” Appl. Phys. Lett.
81
, 1110
–1112
(2002
). 17.
E.
Hernández
, C.
Goze
, P.
Bernier
, and A.
Rubio
, “Elastic properties of C and composite nanotubes
,” Phys. Rev. Lett.
80
, 4502
–4505
(1998
). 18.
M. O.
Watanabe
, S.
Itoh
, T.
Sasaki
, and K.
Mizushima
, “Visible-light-emitting layered BN semiconductor
,” Phys. Rev. Lett.
77
, 187
–189
(1996
). 19.
W. R. L.
Lambrecht
and B.
Segall
, “Anomalous band-gap behavior and phase stability of c-BN-diamond alloys
,” Phys. Rev. B
47
, 9289
–9296
(1993
). 20.
A. W.
Moore
, S. L.
Strong
, G. L.
Doll
, M. S.
Dresselhaus
, I. L.
Spain
, C. W.
Bowers
, J. P.
Issi
, and L.
Piraux
, “Properties and characterization of codeposited boron nitride and carbon materials
,” J. Appl. Phys.
65
, 5109
–5118
(1989
). 21.
A.
Essafti
, E.
Ech-chamikh
, and J. L. G.
Fierro
, “Structural and chemical analysis of amorphous B–N–C thin films deposited by RF sputtering
,” Diam. Relat. Mater.
14
, 1663
–1668
(2005
). 22.
H.
Yanagisawa
, T.
Tanaka
, Y.
Ishida
, M.
Matsue
, E.
Rokuta
, S.
Otani
, and C.
Oshima
, “Phonon dispersion curves of a honeycomb epitaxial sheet
,” Phys. Rev. Lett.
93
, 177003
(2004
). 23.
H.
Tanaka
, Y.
Kawamata
, H.
Simizu
, T.
Fujita
, H.
Yanagisawa
, S.
Otani
, and C.
Oshima
, “Novel macroscopic BC honeycomb sheet
,” Solid State Commun.
136
, 22
–25
(2005
). 24.
H.
Yanagisawa
, T.
Tanaka
, Y.
Ishida
, M.
Matsue
, E.
Rokuta
, S.
Otani
, and C.
Oshima
, “Phonon dispersion curves of stable and metastable honeycomb epitaxial sheets and their chemical bonding: Experiment and theory
,” Phys. Rev. B
73
, 045412
(2006
). 25.
D.
Tomanek
, R. M.
Wentzcovitch
, S. G.
Louie
, and M. L.
Cohen
, “Calculation of electronic and structural properties of
,” Phys. Rev. B
37
, 3134
–3136
(1988
). 26.
Y.
Ding
, Y.
Wang
, and J.
Ni
, “Electronic structures of BC nanoribbons
,” Appl. Phys. Lett.
94
, 073111
(2009
). 27.
J.
Zhu
, S.
Bhandary
, B.
Sanyal
, and H.
Ottosson
, “Interpolation of atomically thin hexagonal boron nitride and graphene: Electronic structure and thermodynamic stability in terms of all-carbon conjugated paths and aromatic hexagons
,” J. Phys. Chem. C
115
, 10264
–10271
(2011
). 28.
Q.
Peng
and S.
De
, “Tunable band gaps of mono-layer hexagonal BNC heterostructures
,” Physica E
44
, 1662
–1666
(2012
). 29.
C.
Popov
, K.
Saito
, B.
Ivanov
, Y.
Koga
, S.
Fujiwara
, and V.
Shanov
, “Chemical vapour deposition of BCN films and their laser-induced etching with SF
,” Thin Solid Films
312
, 99
–105
(1998
). 30.
A.
Perrone
, A. P
Caricato
, A.
Luches
, M.
Dinescu
, C.
Ghica
, V.
Sandu
, and A.
Andrei
, “Boron carbonitride films deposited by pulsed laser ablation
,” Appl. Surf. Sci.
133
, 239
–242
(1998
). 31.
J.
Kouvetakis
, R. B.
Kaner
, M. L.
Sattler
, and N.
Bartlett
, “A novel graphite-like material of composition BC and nitrogen–carbon graphites
,” J. Chem. Soc. Chem. Commun.
24
, 1758
–1759
(1986
). 32.
K. S.
Novoselov
, D.
Jiang
, F.
Schedin
, T. J.
Booth
, V. V.
Khotkevich
, S. V.
Morozov
, and A. K.
Geim
, “Two-dimensional atomic crystals
,” Proc. Natl. Acad. Sci. U.S.A.
102
, 10451
–10453
(2005
). 33.
Z.
Yang
and J.
Nia
, “Hydrogen storage on calcium-decorated BC sheet: A first principles study
,” Appl. Phys. Lett.
97
, 253117
(2010
). 34.
Z.
Yang
and J.
Ni
, “Li-doped BC sheet for high-capacity hydrogen storage
,” Appl. Phys. Lett.
100
, 183109
(2012
). 35.
X.
Chen
and J.
Ni
, “Fermi surface nesting and magnetic quantum phase transition in graphenelike BC: A first-principles study
,” Phys. Rev. B
88
, 115430
(2013
). 36.
F.-C.
Chuang
, Z.-Q.
Huang
, W.-H.
Lin
, M. A.
Albao
, and W.-S.
Su
, “Structural and electronic properties of hydrogen adsorptions on BC sheet and graphene: A comparative study
,” Nanotechnology
22
, 135703
(2011
). 37.
D.
Ma
, W.
Ju
, X.
Chu
, Z.
Lu
, and Z.
Fu
, “First-principles studies of Fe atoms adsorption on hydrogen-terminated boron nitride nanoribbons
,” Phys. Lett. A
377
, 1016
–1020
(2013
). 38.
Y.
Hwang
and Y.-C.
Chung
, “Comparative study of metal atom adsorption on free-standing h-BN and h-BN/Ni (111) surfaces
,” Appl. Surf. Sci.
299
, 29
–34
(2014
). 39.
Z.-R.
Ning
, Z.
Chen
, X.-j.
Du
, and R.-X.
Ran
, “Mn adsorption on C substituted BN sheet: First-principle study
,” Superlattices Microstruct.
62
, 175
–181
(2013
). 40.
Y.-J.
Liu
, B.
Gao
, D.
Xu
, H.-M.
Wang
, and J.-X.
Zhao
, “Theoretical study on Si-doped hexagonal boron nitride (h-BN) sheet: Electronic, magnetic properties, and reactivity
,” Phys. Lett. A
378
, 2989
–2994
(2014
). 41.
R. S.
Singh
, R. Y.
Tay
, W. L.
Chow
, S. H.
Tsang
, G.
Mallick
, and E. H.
Tong Teo
, “Band gap effects of hexagonal boron nitride using oxygen plasma
,” Appl. Phys. Lett.
104
, 163101
(2014
). 42.
H.
Kökten
and Ş.
Erkoç
, “Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets
,” Physica E
44
, 215
–217
(2011
). 43.
J.
Beheshtian
, A.
Sadeghi
, M.
Neek-Amal
, K. H.
Michel
, and F. M.
Peeters
, “Induced polarization and electronic properties of carbon-doped boron nitride nanoribbons
,” Phys. Rev. B
86
, 195433
(2012
). 44.
Y. F.
Zhukovskii
, S.
Piskunov
, J.
Kazerovskis
, D. V.
Makaev
, and P. N.
D’yachkov
, “Comparative theoretical analysis of BN nanotubes doped with Al, P, Ga, As, In, and Sb
,” J. Phys. Chem. C
117
, 14235
–14240
(2013
). 45.
L.
Lai
and J.
Lu
, “Half metallicity in BCN nanoribbons: Stability, electronic structures, and magnetism
,” Nanoscale
3
, 2583
–2588
(2011
). 46.
T.
Kaneko
and K.
Harigaya
, “Dependence of atomic arrangement on length of flat bands in zigzag BCN nanoribbons
,” J. Phys. Soc. Jpn.
82
, 044708
(2013
). 47.
Y.
Ding
, Y.
Wang
, and J.
Ni
, “Structural, electronic, and magnetic properties of defects in the BC sheet from first principles
,” J. Phys. Chem. C
114
, 12416
–12421
(2010
). 48.
Q.
Tang
and Z.
Zhou
, “Graphene-analogous low-dimensional materials
,” Prog. Mater. Sci.
58
, 1244
–1315
(2013
). 49.
N.
Alem
, R.
Erni
, C.
Kisielowski
, M. D.
Rossell
, W.
Gannett
, and A.
Zettl
, “Atomically thin hexagonal boron nitride probed by ultrahigh-resolution transmission electron microscopy
,” Phys. Rev. B
80
, 155425
(2009
). 50.
X.
Li
, X.
Wu
, X. C.
Zeng
, and J.
Yang
, “Band-gap engineering via tailored line defects in boron-nitride nanoribbons, sheets, and nanotubes
,” ACS Nano
6
, 4104
–4112
(2012
). 51.
Y.
Ding
and J.
Ni
, “Tuning electronic properties of hydro-boron-carbon compounds by hydrogen and boron contents: A first principles study
,” J. Phys. Chem. C
113
, 18468
–18472
(2009
). 52.
S.
Dutta
and K.
Wakabayashi
, “Edge state induced metallicity in zigzag BC ribbons
,” J. Mater. Chem. C
1
, 4854
–4857
(2013
). 53.
W. S.
Su
, C. P.
Chang
, M. F.
Lin
, and T. L.
Li
, “Electronic structures and work functions of BC nanotubes: A first-principle study
,” J. Appl. Phys.
110
, 014312
(2011
). 54.
Y.
Wang
, Y.
Li
, and Z.
Chen
, “Reducing band gap and enhancing carrier mobility of boron nitride nanoribbons by conjugated edge states
,” J. Phys. Chem. C
118
, 25051
–25056
(2014
). 55.
D.
Krepel
and O.
Hod
, “Effects of edge oxidation on the structural, electronic, and magnetic properties of zigzag boron nitride nanoribbons
,” J. Chem. Theory Comput.
10
, 373
–380
(2014
). 56.
A.
Lopez-Bezanilla
, J.
Huang
, H.
Terrones
, and B. G.
Sumpter
, “Structure and electronic properties of edge-functionalized armchair boron nitride nanoribbons
,” J. Phys. Chem. C
116
, 15675
–15681
(2012
). 57.
Q.
Tang
, J.
Bao
, Y.
Li
, Z.
Zhou
, and Z.
Chen
, “Tuning band gaps of BN nanosheets and nanoribbons via interfacial dihalogen bonding and external electric field
,” Nanoscale
6
, 8624
–8634
(2014
). 58.
A.
Bafekry
, S.
Farjami Shayesteh
, and F. M.
Peeters
, “CN monolayer: Exploring the emerging of novel electronic and magnetic properties with adatom adsorption, functionalizations, electric field, charging and strain
,” J. Phys. Chem. C
123
, 12485
–12499
(2019
). 59.
M.
Makaremi
, B.
Mortazavi
, and C. V.
Singh
, “Adsorption of metallic, metalloidic, and nonmetallic adatoms on two-dimensional CN
,” Phys. Chem. C
121
, 18575
–18583
(2017
). 60.
B.
Mortazavi
, M.
Shahrokhi
, M.
Raeisi
, X.
Zhuang
, O.
Rahaman
, L. F. C.
Pereira
, and T.
Rabczuk
, “Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC and BCN semiconductors
,” Carbon
49
, 733
–742
(2019
). 61.
A.
Bafekry
, M.
Ghergherehchi
, S.
Farjami Shayesteh
, and F. M.
Peeters
, “Adsorption of molecules on CN nanosheet: A first-principles calculations
,” Chem. Phys.
526
, 110442
(2019
). 62.
M. B.
Tagani
, “Electrical and mechanical properties of a fully hydrogenated two-dimensional polyaniline sheet
,” Comput. Mater. Sci.
153
, 126
–133
(2018
). 63.
M.
Yagmurcukardes
, C.
Bacaksiz
, R. T.
Senger
, and H.
Sahin
, “Hydrogen-induced structural transition in single layer ReS
,” 2D Mater.
4
, 035013
(2017
). 64.
A.
Bafekry
, M.
Ghergherehchi
, and S.
Farjami Shayesteh
, “Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: First-principles calculations
,” Phys. Chem. Chem. Phys.
21
, 10552
–10566
(2019
). 65.
B.
Mortazavi
, O.
Rahaman
, T.
Rabczuk
, and L. F. C.
Pereira
, “Thermal conductivity and mechanical properties of nitrogenated Holey graphene
,” Carbon
106
, 1
–8
(2016
). 66.
M. B.
Tagani
and S. I.
Vishkayi
, “Polyaniline (CN) nanoribbons: Magnetic metal, semiconductor, and half-metal
,” J. Appl. Phys.
124
, 084304
(2018
). 67.
A.
Bafekry
, B.
Mortazavi
, and S.
Farjami Shayesteh
, “Band gap and magnetism engineering in Dirac half-metallic NaC nanosheet via layer thickness, strain and point defects
,” J. Magn. Magn. Mater.
491
, 165565
(2019
). 68.
B.
Mortazavi
, “Ultra high stiffness and thermal conductivity of graphene like CN
,” Carbon
118
, 25
–34
(2017
). 69.
A.
Bafekry
, C.
Stampfl
, S.
Farjami Shayesteh
, and F. M.
Peeters
, “Exploiting the novel electronic and magnetic structure of CN via functionalization and conformation
,” Adv. Electron. Mater.
(published online 2019
).70.
M.
Yagmurcukardes
, “Monolayer fluoro-InSe: Formation of a thin monolayer via fluorination of InSe
,” Phys. Rev. B
100
, 024108
(2018
). 71.
A.
Bafekry
, S.
Farjami Shayesteh
, and F. M.
Peeters
, “Introducing novel electronic and magnetic properties in CN nanosheet by defect engineering and atom substitution
,” Phys. Chem. Chem. Phys.
21
, 21070
(2019
). 72.
Y.
Kadioglu
, F.
Ersan
, G.
Gokoglu
, O. U.
Akturk
, and E.
Akturk
, “Adsorption of alkali and alkaline-earth metal atoms on stanene: A first-principles study
,” Mater. Chem. Phys.
180
, 326
–331
(2016
). 73.
Z. H.
Ni
, T.
Yu
, Y. H.
Lu
, Y. Y.
Wang
, Y. P.
Feng
, and Z. X.
Shen
, “Uniaxial strain on graphene: Raman spectroscopy study and band-gap opening
,” ACS Nano
2
, 2301
–2305
(2008
). 74.
H. J.
Conley
, B.
Wang
, J. I.
Ziegler
, R. F.
Haglund
, S. T.
Pantelides
, and K. I.
Bolotin
, “Bandgap engineering of strained monolayer and bilayer MoS
,” Nano Lett.
13
, 3626
–3630
(2013
). 75.
A. S.
Rodin
, A.
Carvalho
, and A. H.
Castro Neto
, “Strain-induced gap modification in black phosphorus
,” Phys. Rev. Lett.
112
, 176801
(2014
). 76.
T.
Ozaki
, “Variationally optimized atomic orbitals for large-scale electronic structures
,” Phys. Rev. B
67
, 155108
(2003
). 77.
T.
Ozaki
and H.
Kino
, “Numerical atomic basis orbitals from H to Kr
,” Phys. Rev. B
69
, 195113
(2004
). 78.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, “Generalized gradient approximation made simple
,” Phys. Rev. Lett.
77
, 3865
–3868
(1996
). 79.
H. J.
Monkhorst
and J. D.
Pack
, “Special points for Brillouin-zone integrations
,” Phys. Rev. B
13
, 5188
–5192
(1976
). 80.
T.
Bučko
, J.
Hafner
, S.
Lebégue
, and J. G.
Ángyán
, “Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der Waals corrections
,” J. Phys. Chem. A
114
, 11814
–11824
(2010
). 81.
J.
Tersoff
and D. R.
Hamann
, “Theory and application for the scanning tunneling microscope
,” Phys. Rev. Lett.
50
, 1998
–2001
(1983
). 82.
I.
Horcas
, R.
Fernández
, J. M.
Gómez-Rodríguez
, J.
Colchero
, J.
Gómez-Herrero
, and A. M.
Baro
, “WSXM: A software for scanning probe microscopy and a tool for nanotechnology
,” Rev. Sci. Instrum.
78
, 013705
(2007
). 83.
N.
Troullier
and J.
Martins
, “Efficient pseudopotentials for plane-wave calculations
,” Phys. Rev. B
43
, 1993
–2006
(1991
). 84.
R. S.
Mulliken
, “Electronic population analysis on LCAO–MO molecular wave functions. IV. Bonding and antibonding in LCAO and valence-bond theories
,” J. Chem. Phys.
23
, 2343
–2346
(1955
). 85.
J. M
Soler
, E.
Artacho
, J. D.
Gale
, A.
Garcí
, J.
Junquera
, P.
Ordejón
, and D.
Sánchez-Portal
, “The SIESTA method for ab initio order-N materials simulation
,” J. Phys.: Condens. Matter
14
, 2745
(2002
). 86.
P.
Giannozzi
, S.
Baroni
, N.
Bonini
, M.
Calandra
, R.
Car
, C.
Cavazzoni
, D.
Ceresoli
, G. L.
Chiarotti
, M.
Cococcioni
, I
Dabo
, A.
Corso
, S. d.
Gironcoli
, S.
Fabris
, G.
Fratesi
, R.
Gebauer
, U.
Gerstmann
, C.
Gougoussis
, A.
Kokalj
, M.
Lazzeri
, L.
Martin-Samos
, N.
Marzari
, F.
Mauri
, R.
Mazzarello
, S.
Paolini
, A.
Pasquarello
, L.
Paulatto
, C.
Sbraccia
, S.
Scandolo
, G.
Sclauzero
, A. P
Seitsonen
, A.
Smogunov
, P.
Umari
, and R. M.
Wentzcovitch
, “QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
,” J. Phys.: Condens. Matter
21
, 395502
(2009
). 87.
N.
Marzari
, D.
Vanderbilt
, A.
De Vita
, and M. C.
Payne
, “Thermal contraction and disordering of the Al(110) surface
,” Phys. Rev. Lett.
82
, 3296
–3299
(1999
). 88.
H.
Jonsson
, G.
Mills
, and K. W.
Jacobsen
, Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions Book Classical and Quantum Dynamics in Condensed Phase Simulations
(World Scientific
, 2011
), pp. 385
–404
.89.
H. A.
Jahn
and E.
Teller
, “Stability of polyatomic molecules in degenerate electronic states—I—Orbital degeneracy
,” Proc. R. Soc. Lond. A
161
, 220
–235
(1937
). 90.
S.
Behzad
, “Mechanical control of the electro-optical properties of monolayer and bilayer BC by applying the in-plane biaxial strain
,” Surf. Sci.
665
, 37
–42
(2017
). © 2019 Author(s).
2019
Author(s)
You do not currently have access to this content.
