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Applied Physics Express 9, 035203 (2016)
http://doi.org/10.7567/APEX.9.035203

Ab initio study of carrier mobility of few-layer InSe

Chong Sun1, Hui Xiang1, Bo Xu1*, Yidong Xia1*, Jiang Yin1,2, and Zhiguo Liu1,2
1
National Laboratory of Solid State Microstructures and Department of Materials Science and Engineering, Nanjing University, Nanjing 210093, China
2
Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China
*E-mail: xubonju@gamil.com; xiayd@nju.edu.cn
Received December 18, 2015; accepted February 1, 2016; published online February 19, 2016

On the basis of the density functional theory coupled with the Boltzmann transport equation with relaxation time approximation, we investigate the
electronic structure and predict the electron mobility of few-layer InSe. Few-layer InSe has a tunable band gap on thickness. At the same time,
it possesses a high carrier mobility on the order of 103 cm2 V%1 s%1. As we demonstrated, few-layer InSe has potential applications for next-
generation electronic materials owing to its considerable band gap and high carrier mobility. © 2016 The Japan Society of Applied Physics

he discovery of two-dimensional (2D) materials, such

T as graphene, transition metal dichalcogenide (TMD),

and boron nitride, has attracted intensive research
interest owing to their interesting electronic properties and
opened up new exciting possibilities for the development
of next-generation nanoelectronic devices.1–5) It is well
known that a high-performance device such as a field-effect
transistor (FET) requires a channel material with a moderate
electron band gap (for the capability of controlling the charge
carrier on the external field) and a reasonably high carrier
mobility (for the efficient manipulation of the carrier).6–13)
As for graphene, the carrier mobility is as high as 200 000
cm2 V−1 s−1, but the absence of a fundamental band gap
makes it unsuitable for conventional digital applications in
FETs.6–9)
Many efforts have been devoted to opening the band gap
of graphene before its industrial synthesis. The most common
strategies use chemical and physical methods, such as
oxidation,14) hydrogenation,15) and fluorination.16) However,
the controlled synthesis of large structures and=or at a large
Fig. 1. Top and side views of monolayer InSe. Yellow and purple balls
scale has been proved to be difficult, and the carrier mobility represent In and Se atoms, respectively.
obtained by these methods is very low owing to their flat
bands near the Fermi level. Recently, new 2D semicon-
ductors, such as TMDs11,12) and monolayer black phosphorus proved that the band gaps of few-layer InSe are strongly
(phosphorene),13) have been developed for this purpose. dependent on thickness. Few-layer InSe obtained by me-
However, it has been demonstrated that TMDs are undesir- chanical exfoliation shows broadband photodetection from
able materials for high-performance electronics applications visible to near-infrared regions with high responsivity.20,21)
because of their low room-temperature mobility of 50–200 Recently, some works have provided evidence that few-layer
cm2 V−1 s−1. Very recently, two-terminal measurements of InSe is a perfect candidate for use in field-effect transistors.
few-layer black phosphorus FETs have shown a carrier For example, Feng et al.22) showed that the two-terminal
mobility of 284 cm2 V−1 s−1 at room temperature,13) which room-temperature field-effect mobility of the InSe FET with
is much higher than that of TMDs FETs.12,15) However, poly(methyl methacrylate) (PMMA) coated on Al2O3 as a
the stability of few-layer black phosphorus is much less dielectric layer can reach ∼1000 cm2 V−1 s−1, which is well
than those of graphene and MoS2. Thus, the search for 2D above that of the TMDs. Sucharitakul et al.23) confirmed it
planar semiconducting materials with high carrier mobility through back gating and Hall measurement by the four-probe
is still ongoing. method, with an on=off ratio exceeding 107. Up to now,
Very recently, a new 2D metal dichalcogenide material, no direct theoretical study on the carrier mobility of InSe
InSe, has been synthesized experimentally, opening a fasci- has been carried out. In this study, by using first-principles
nating new chapter in nanoelectronic applications. Unlike calculations and deformation potential theory, we investigate
previously studied TMDs, such as MoS2 and WS2, InSe is the intrinsic carrier mobility of few-layer InSe by means
a 2D material consisting of stacked layers of Se–In–In–Se of an acoustic phonon scattering mechanism. Our results
atoms with van der Waals (vdW) bonding between quad- show that the electron mobility of few-layer InSe can reach
ruple layers (Fig. 1). Bulk InSe has a smaller electron effec- 103 cm2 V−1 s−1, suggesting that few-layer InSe is a good
tive mass17) and shows a higher carrier mobility of ∼103 candidate for next-generation electronic materials.
cm2 V−1 s−1 at room temperture,18) which makes it a potential Our density functional theory (DFT) computations are
material for high-mobility electronic devices. Mudd et al.19) performed using a plane wave basis set with a projector-
reported the successful exfoliation of thin layers of InSe and augmented plane wave (PAW), which is implemented in the
035203-1 © 2016 The Japan Society of Applied Physics
Appl. Phys. Express 9, 035203 (2016)
Vienna Ab-initio Simulation Package (VASP).24–26) The
generated gradient approximation (GGA) with the Perdew–
Bruke–Ernzerh (PBE)27) functional and a 500 eV cutoff are
adopted in all the computations. Grimme’s D2 dispersion
correction28,29) is adopted to account for long-range vdW
interactions. A supercell with a vacuum space of 25 Å along
the z-direction is employed so that the interlayer interaction
due to the periodic boundary condition can be neglected.
For geometric optimization, a k-point mesh of 13 × 13 × 1
is used; all atoms are relaxed, the final force exerted is less
than 0.001 eV=Å, and the total energy change becomes less
than 10−5 eV.
The carrier mobility (μ) is calculated on the basis of the
deformation theory proposed by Bardeen and Shockley.30) In
inorganic semiconductors, the scattering of a thermal carrier
is mainly dominated by electron–phonon coupling, because
the coherent wavelength of a thermally activated carrier is
close to the acoustic phonon wavelength and is much longer
than the typical bond length. In general, under high fields,
the dominant scattering mechanism is interband scattering
by the longitudinal optical phonons, while under a very low
field, the scattering is entirely from the acoustic phonons. The
acoustic phonon scattering could be appropriately described
using the deformation-potential theory. On the basis of the
deformation theory, the carrier mobility can be calculated
using the expression31–34)
e eħ3 C2D
¼ ¼ ; ð1Þ
m kB Tm ma E21
where e is the electron charge, ħ is Planck’s constant divided
by 2π, kB is Boltzmann’s constant, and T is temperature. m+
(mM or mK ) is the effective mass in the transport direction,
and ma is the average effective mass determined by ma ¼
ðmM mK Þ1=2 . E1 is the deformation potential constant of the
conduction-band minimum (CBM) for holes or the valence-
band maximum (VBM) for electrons along the transport
direction, defined by E1 = ΔV=(Δl=l 0). Here, ΔV is the
energy change of the CBM or VBM under proper cell com-
pression and dilatation, l0 is the lattice constant in the trans-
port direction, and Δl is the deformation of l0. The elastic
modulus C2D of the longitudinal strain in the propagation
direction of the longitudinal acoustic wave is given by
(E − E0)=S0 = C2D(Δl=l 0)2=2, where E is the total energy
and S0 is the lattice volume at equilibrium for a 2D system.
Note that Eq. (1) represents a phonon-limited scattering
model.
We first characterize the structural properties of few-layer
InSe. Bulk InSe is a layered semiconductor consisting of
weakly vdW bound Se–In–In–Se slabs. The weak interslab
interaction allows the formation of several polytypes, owing
to the possibility of different stacking sequences of slabs
along the c-direction. The γ structure is the most common
polytype for InSe. The few-layer InSe is constructed from the
γ-InSe. The optimized lattice parameters for few-layer InSe
are listed in Table I. Five configurations of few-layer InSe,
i.e., 1 to 5 layers, are investigated. From Table I, one can
see that these configurations exhibit similar crystal structures
to the corresponding layers in bulk InSe, except for some
parameter variations. In detail, lattice constant, the Se–Se
bond length, and In–In bond length are larger in the case of
the monolayer than in the rest. This phenomenon arises from
035203-2
C. Sun et al.
Table I. Calculated lattice constant (a, in Å), interlayer distance
(Δc, in Å), Se–Se bond length (Se–Se, in Å), In–In bond length (In–In, in Å),
and band gap.
a Δc Se–Se In–In
Layer number Band gap
(Å) (Å) (Å) (Å)
1 4.09 N.A. 5.18 2.83 1.44
2 4.06 3.77 5.14 2.79 0.96
3 4.04 3.73 5.12 2.77 0.81
4 4.03 3.70 5.11 2.76 0.73
5 4.03 3.70 5.11 2.76 0.68
the lack of interlayer interactions in the monolayer. For the
monolayer, the lattice constant, Se–Se bond length, and In–In
bond length are 4.09, 5.18, and 2.83 Å, respectively, which
are in good agreement with a previous report.17)
Figure 2(a) shows the calculated band structures of
monolayer InSe. It explicitly shows that monolayer InSe is
an indirect-band-gap semiconductor. The calculated band gap
is about 1.44 eV, which is in good agreement with previous
theoretical calculations using the PBE functional, and about
0.7 eV smaller than the result by HSE06.35) We find that
CBM is at the Γ point, while VBM lies between the Γ and K
points. CBM and VBM are mainly contributed by the p states
of Se and the d states of In. Similar to the monolayer InSe,
few-layer InSe is also semiconducting with indirect band
gaps, as shown in Figs. 2(b)–2(e). With increasing number
of layers, the indirect band gap continuously decreases
significantly. Note that up to the five-layer InSe from the
monolayer, CBM remains at the Γ point, and VBM is also
located between the Γ and K points. However, the exact point
of VBM is dependent on the layer number of InSe. Different
from MoS2, which shows direct to indirect band transition
with increasing layer number, InSe does not undergo any
phase transition from monolayer to five layers. However, the
band gap decreases from 1.44 eV of the monolayer to 0.69 eV
of the five-layer InSe, as illustrated in Fig. 2(f). It is clear
that CBMs show good dispersion, resulting in small effective
mass and high carrier mobility for monolayer to five-layer
InSe. In comparison with CBMs, the VBMs of few-layer
InSe show much less dispersion, leading to much larger
effective masses. For the monolayer InSe, we can estimate
the effective mass of an electron as ∼0.234m0 (where m0
is the free electron mass), in accordance with the nearly
free electron model fitting those bands, while it is about
3.16m0 for a hole, which is about 13.5 times larger than that
of an electron. A similar result is also observed in other few-
layer InSe samples. In accordance with Eq. (1), the carrier
mobility of a hole should be about two orders of magnitude
less than that of an electron, indicating that the few-layer
InSe samples should be n-type semiconductors. Thus, we
only focus our attention on the carrier mobility of an electron
in few-layer InSe.
As described in Eq. (1), the carrier mobility of a 2D
semiconductor is not completely determined by the effective
mass. The other two properties, the deformation potential
E1 and the 2D elastic modulus C2D, are also involved. To
compute C2D and E1, we dilate the lattice of the cell up to
1.5% along both Γ–K and Γ–M directions, and then calculate
the total energy and the positions of CBM and VBM with
© 2016 The Japan Society of Applied Physics
Appl. Phys. Express 9, 035203 (2016) C. Sun et al.

(a) (b) (c)

(d) (e) (f)

Fig. 2. (a)–(e) Band structures of monolayer to five-layer InSe. (f) Dependence of band gap on layer number.

Table II. Predicted electron mobility of few-layer InSe.

Effective mass m+ Elastic modulus C2D Deformation potential E1 Carrier mobility μ
Layer number Direction
(m0) (N=m) (eV) (cm2 V−1 s−1)
Γ–X 0.234 73.6 −8.90 240
1
Γ–M 0.245 74.5 −8.75 230
Γ–X 0.232 146.5 −8.95 482
2
Γ–M 0.243 148.8 −8.82 459
Γ–X 0.233 221 −9.03 726
3
Γ–M 0.243 224.3 −8.98 668
Γ–X 0.228 293.6 −8.92 1007
4
Γ–M 0.240 299.2 −8.95 920
Γ–X 0.225 368.7 −8.93 1295
5
Γ–M 0.237 373.8 −8.98 1170

respect to the dilation. All these quantities are calculated
using the PBE functional, and the corresponding values are
summarized in Table II. For monolayer InSe, the effective
masses are almost the same in the Γ–K and Γ–M directions,
and a similar behavior is also found for the elastic modulus,
resulting in almost the same electron mobilities in monolayer
InSe for Γ–K (240 cm2 V−1 s−1) and Γ–M (230 cm2 V−1 s−1)
directions. This indicates that the electron transport in
monolayer InSe is almost isotropic. It is worth mentioning
that the predicted electron mobility is higher in monolayer
InSe than in monolayer MoS2.36) For multilayer InSe, the
electron mobility is almost linear with its thickness, similar
to the result in phosphorus. For the 5-layer InSe, the electron
mobility can reach 1295 cm2 V−1 s−1, in good agreement with
the experimental values.22,23)
In summary, we have investigated the electron mobility
of few-layer InSe by first-principles calculations with the
deformation potential approximation. Our results show that
the electron transport in few-layer InSe is almost isotropic,
with a high carrier mobility (around 103 cm2 V−1 s−1), in line
with the experimental values. This indicates that few-
layer InSe is an ideal semiconducting material that has
significant potential for applications in nanoelectronics and
optoelectronics.
Acknowledgments This work was supported by the Fundamental
Research Funds for the Central Universities, a Project Funded by the Priority
Academic Program Development of Jiangsu Higher Education Institutions
(PAPD). We are grateful for the support of NSFC (11204123). The calculations
were performed on parallel computers at the High-Performance Computing Center
(HPCC) of Nanjing University.
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