Based on first-principles calculations, we predict that the recently synthesized two-dimensional (2D) NbSe2 can be changed from the metallic to the semiconducting phase upon the adsorption of H with an indirect bandgap of 2.99 eV. The bandgap opening of the 2D NbSe2 only occurs when the hydrogen coverage is high, and it is sensitive to mechanical strain. The hydrogenated 2D NbSe2 is dynamically stable under a tensile strain of up to 9%, whereas a compressive strain leads to instability of the system. The optical spectra obtained from the GW-Bethe–Salpeter equation calculations suggest that 2D NbSe2 is highly isotropic, and it will not affect the polarization of light along the x- or y-direction. The optical bandgap, describing the transition energy of the exciton, is sensitive to the mechanical strain with the calculated exciton binding energy of ∼0.42 eV. These intriguing properties suggest that H functionalized 2D NbSe2, grown on a substrate with a larger lattice parameter, can be used to modulate the bandgap of NbSe2. This is beneficial in developing a nanoscale field effect and optoelectronic devices.
REFERENCES
1.
H.
Li
, M. E.
Pam
, Y.
Shi
, and H. Y.
Yang
, “A review on the research progress of tailoring photoluminescence of monolayer transition metal dichalcogenides
,” FlatChem.
4
, 48
(2017
). 2.
W.
Choi
, N.
Choudhary
, G. H.
Han
, J.
Park
, D.
Akinwande
, and Y. H.
Lee
, “Recent development of two-dimensional transition metal dichalcogenides and their applications
,” Mater. Today
20
, 116
(2017
). 3.
Z.
Zhang
, P.
Yang
, M.
Hong
, S.
Jiang
, G.
Zhao
, J.
Shi
, Q.
Xie
, and Y.
Zhang
, “Recent progress in the controlled synthesis of 2D metallic transition metal dichalcogenides
,” Nanotechnology
30
, 182002
(2019
). 4.
X.
Duan
, C.
Wang
, A.
Pan
, R.
Yu
, and X.
Duan
, “Two-dimensional transition metal dichalcogenides as atomically thin semiconductors: Opportunities and challenges
,” Chem. Soc. Rev.
44
, 8859
(2015
). 5.
H.
Li
, J.-K.
Huang
, Y.
Shi
, and L.-J.
Li
, “Toward the growth of high mobility 2D transition metal dichalcogenide semiconductors
,” Adv. Mater. Interfaces
6
, 1900220
(2019
). 6.
X.
Xi
, Z.
Wang
, W.
Zhao
, J.-H.
Park
, K. T.
Law
, H.
Berger
, L.
Forró
, J.
Shen
, and M. F.
Mak
, “Ising pairing in superconducting NbSe2 atomic layers
,” Nat. Phys.
12
, 139
(2016
). 7.
M. M.
Ugeda
, A. J.
Bradley
, Y.
Zhang
, S.
Onishi
, Y.
Chen
, W.
Ruan
, C.
Ojeda-Aristizabal
, H.
Ryu
, M. T.
Edmonds
, H.-Z.
Tsai
, A.
Riss
, S.-K.
Mo
, D.
Lee
, A.
Zettl
, Z.
Hussain
, Z.-X.
Shen
, and M. F.
Crommie
, “Characterization of collective ground states in single-layer NbSe2
,” Nat. Phys.
12
, 92
(2016
). 8.
X.
Xi
, L.
Zhao
, Z.
Wang
, H.
Berger
, L.
Forró
, J.
Shan
, and K. F.
Mak
, “Strongly enhanced charge-density-wave order in monolayer NbSe2
,” Nat. Nanotechnol.
10
, 765
(2015
). 9.
C.-S.
Lian
, C.
Si
, and W.
Duan
, “Unveiling charge-density wave, superconductivity, and their competitive nature in two-dimensional NbSe2
,” Nano Lett.
18
, 2924
(2018
). 10.
H.
Wang
, X.
Huang
, J.
Lin
, J.
Cui
, Y.
Chen
, C.
Zhu
, F.
Liu
, Q.
Zeng
, J.
Zhou
, P.
Yu
, X.
Wang
, H.
He
, S. H.
Tsang
, W.
Gao
, K.
Suenaga
, F.
Ma
, C.
Yang
, L.
Lu
, T.
Yu
, E. H. T.
Teo
, G.
Liu
, and Z.
Liu
, “High-quality monolayer superconductor NbSe2 grown by chemical vapour deposition
,” Nat. Commun.
8
, 394
(2017
). 11.
Y.
Nakata
, K.
Sugawara
, S.
Ichinokura
, Y.
Okada
, T.
Hitosugi
, T.
Koretsune
, K.
Ueno
, S.
Hasegawa
, T.
Takahashi
, and T.
Sato
, “Anisotropic band splitting in monolayer NbSe2: Implications for superconductivity and charge density wave
,” npj 2D Mater. Appl.
2
, 12
(2018
). 12.
F.
Zheng
and J.
Feng
, “Electron-phonon coupling and the coexistence of superconductivity and charge-density wave in monolayer NbSe2
,” Phys. Rev. B
99
, 161119
(2019
). 13.
J. A.
Silva-Guillén
, P.
Ordejón
, F.
Guinea
, and E.
Canadell
, “Electronic structure of 2H-NbSe2 single-layers in the CDW state
,” 2D Mater
. 3
, 035028
(2016
). 14.
F.
Zheng
, Z.
Zhou
, X.
Liu
, and J.
Feng
, “First-principles study of charge and magnetic ordering in monolayer NbSe2
,” Phys. Rev. B
97
, 081101(R)
(2018
). 15.
F.
Weber
, S.
Rosenkranz
, R.
Heid
, and A. H.
Said
, “Superconducting energy gap of 2H-NbSe2 in phonon spectroscopy
,” Phys. Rev. B
94
, 140504(R)
(2016
). 16.
Y.
Zhou
, Z.
Wang
, P.
Yang
, X.
Zu
, L.
Yang
, X.
Sun
, and F.
Gao
, “Tensile strain switched ferromagnetism in layered NbS2 and NbSe2
,” ACS Nano
6
(11
), 9727
(2012
). 17.
P.
Manchanda
and P.
Skomski
, “Defect-induced magnetism in two-dimensional NbSe2
,” Superlattices Microstruct.
101
, 349
(2017
). 18.
X.
Lv
, W.
Wei
, Q.
Sun
, B.
Huang
, and Y.
Dai
, “A first-principles study of NbSe2 monolayer as anode materials for rechargeable lithium-ion and sodium-ion batteries
,” J. Phys. D Appl. Phys.
50
, 235501
(2017
). 19.
N. E.
Staley
, J.
Wu
, P.
Eklund
, Y.
Liu
, L.
Li
, and Z.
Xu
, “Electric field effect on superconductivity in atomically thin flakes of NbSe2
,” Phys. Rev. B.
80
, 184505
(2009
). 20.
M. S.
El-Bana
, D.
Wolverson
, S.
Russo
, G.
Balakrishnan
, D. M.
Paul
, and S. J.
Bending
, “Superconductivity in two-dimensional NbSe2 field effect transistors
,” Supercond. Sci. Technol.
26
, 125020
(2013
). 21.
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
(2005
). 22.
J. N.
Coleman
et al. “Two-dimensional nanosheets produced by liquid exfoliation of layered materials
,” Science
331
, 568
(2011
). 23.
T.
Hotta
, T.
Takuda
, S.
Zhao
, K.
Watanabe
, T.
Taniguchi
, H.
Shinohara
, and R.
Kitaura
, “Molecular beam epitaxy growth of monolayer niobium diselenide flakes
,” Appl. Phys. Lett.
109
, 133101
(2016
). 24.
N.
Gao
, W. T.
Zheng
, and Q.
Jiang
, “Density functional theory calculations for two-dimensional silicene with halogen functionalization
,” Phys. Chem. Chem. Phys.
14
, 257
(2012
). 25.
Y.
Ma
, Y.
Dai
, M.
Guo
, C.
Niu
, and B.
Huang
, “Intriguing behavior of halogenated two-dimensional Tin
,” J. Phys. Chem. C
116
, 12977
(2012
). 26.
P.
Zhang
, X. D.
Li
, C. H.
Hu
, S. Q.
Wu
, and Z. Z.
Zhu
, “First-principles studies of the hydrogenation effects in silicene sheets
,” Phys. Lett. A
376
, 1230
(2012
). 27.
Z.-W.
Teng
, C.-S.
Liu
, and Y.-H.
Yan
, “A CO monolayer: First-principles design of a new direct band-gap semiconductor with excellent mechanical properties
,” Nanoscale
9
, 5445
(2017
). 28.
G.
Wang
, G. R.
Pandey
, and S. P.
Karna
, “Atomically thin group V elemental films: Theoretical investigations of antimonene allotropes
,” ACS Appl. Mater. Interfaces
7
, 11490
(2015
). 29.
N.
Sanders
, D.
Bayerl
, G.
Shi
, A. K.
Mengle
, and E.
Kioupakis
, “Electronic and optical properties of two-dimensional GaN from first principles
,” Nano Lett.
17
, 7345
(2017
). 30.
Z. Q.
Wang
, T.-Y.
Lü
, W.-Q.
Wang
, Y. P.
Feng
, and J.-C.
Zheng
, “Band gap opening in 8-pmmn borophene by hydrogenation
,” ACS Appl. Electron. Mater.
1
, 667
(2019
). 31.
P.
Giannozzi
et al. “QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
,” J. Phys. Condens. Matter.
21
, 395502
(2009
). 32.
P.
Giannozzi
et al. “Advanced capabilities for materials modelling with quantum ESPRESSO
,” J. Phys. Condens. Matter
29
, 465901
(2017
). 33.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, “Generalized gradient approximation made simple
,” Phys. Rev. Lett.
77
, 3865
(1996
). 34.
D.
Sangalli
et al. “Many-body perturbation theory calculations using the yambo code
,” J. Phys. Condens. Matter
31
, 325902
(2019
). 35.
A.
Marini
, C.
Hogan
, M.
Grüning
, and D.
Varsano
, “yambo: An ab initio tool for excited state calculations
,” Comput. Phys. Commun.
180
, 1392
(2009
). 36.
Q.
Pang
, C.-L.
Zhang
, L.
Li
, Z.-Q.
Fu
, X.-M.
Wei
, and Y.-L.
Song
, “Adsorption of alkali metal atoms on germanene: A first-principles study
,” Appl. Surface Sci.
314
, 15
(2014
). 37.
K. H.
Yeoh
, K.-H.
Chew
, T. L.
Yoon
, Rusi
, and D. S.
Ong
, “First-principles study of monolayer Be2C as an anode material for lithium-ion batteries
,” J. Appl. Phys.
126
, 125302
(2019
). 38.
Y.
Cai
, Z.
Bai
, H.
Pan
, Y. P.
Feng
, B. I.
Yakobson
, and Y.
Zhang
, “Constructing metallic nanoroad on MoS2 monolayer via hydrogenation
,” Nanoscale
6
, 1691
(2014
). 39.
D. Y.
Qiu
, F. H.
da Jornada
, and S. G.
Louie
, “Optical spectrum of MoS2: Many-body effects and diversity of exciton states
,” Phys. Rev. Lett.
111
, 216805
(2013
). 40.
J. H.
Choi
, P.
Cui
, H.
Lan
, and Z.
Zhang
, “Linear scaling of the exciton binding energy versus the band gap of two-dimensional materials
,” Phys. Rev. Lett.
115
, 066403
(2015
). 41.
L.
Xu
, M.
Yang
, S. J.
Wang
, and Y. P.
Feng
, “Electronic and optical properties of the monolayer group-IV monochalcogenides MX(M = Ge, Sn; X = S, Se, Te)
,” Phys. Rev. B
95
, 235434
(2017
). 42.
M. S.
Khan
, A.
Srivastava
, and R.
Pandey
, “Electronic properties of a pristine and NH3/NO2 adsorbed buckled arsenene monolayer
,” RSC Adv.
6
, 72634
(2016
). 43.
T.
Liu
, Y.
Chen
, M.
Zhang
, L.
Yuan
, C.
Zhang
, J.
Wang
, and J.
Fan
, “A first-principles study of gas molecule adsorption on borophene
,” AIP Adv.
7
, 125007
(2017
). © 2020 Author(s).
2020
Author(s)
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