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The International Conference on Theoretical and Applied Physics IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1011 (2018)
1234567890 ‘’“” 012070 doi:10.1088/1742-6596/1011/1/012070

Effect of external electric field on spin-orbit splitting of the

two-dimensional tungsten dichalcogenides WX2 (X = S, Se)

Y Affandi1, M A U Absor1* and K Abraha1

1
Department of Physics, Universitas Gadjah Mada, BLS 12 Yogyakarta, Indonesia

*Email : [email protected]

Abstract. Tungsten dichalcogenides WX2 (X=S, Se) monolayer (ML) attracted much attention
due their large spin splitting, which is promising for spintronics applications. However,
manipulation of the spin splitting using an external electric field plays a crucial role in the
spintronic device operation, such as the spin-field effect transistor. By using first-principles
calculations based on density functional theory (DFT), we investigate the impact of external
electric field on the spin splitting properties of the WX2 ML. We find that large spin-splitting
up to 441 meV and 493 meV is observed on the K point of the valence band maximum, for the
case of the WS2 and WSe2 ML, respectively. Moreover, we also find that the large spin-orbit
splitting is also identified in the conduction band minimum around Q points with energy
splitting of 285 meV and 270 meV, respectively. Our calculation also show that existence of
the direct semiconducting – indirect semiconducting – metallic transition by applying the
external electric field. Our study clarify that the electric field plays a significant role in spin-
orbit interaction of the WX2 ML, which has very important implications in designing future
spintronic devices.

1. Introduction
Recent discovery of graphene as a pioneer of a two-dimensional material with an extraordinary
electronic, optical and magnetic properties motivates researchers to find new materials of two-
dimensional structures. Especially in spintronics applications, these new materials are including
topological insulators, Dirac materials and majonara fermions [1–3]. In addition to these materials, the
two-dimensional material of transition metal dichalcogenides (TMDs) has also attracted much
attention recently due to its unique properties such as large spin-splitting, spin-valley coupling and the
sensitivity of its electronic structure [4–6]. Bulk TMDs have a MX2 stoichiometry with M is a
transition metal atoms and X is a chalcogen atoms. In contrast to bulk TMDs which have an indirect
band gap with valence band maximum (VBM) at the Γ point and conduction band minimum (CBM) at
the Q point, monolayer (ML) TMDs has a direct band gap with VBM and CBM are centered at the K
point. This transition from indirect to direct band gap is due to missing of van der Waals interactions
[4,7,8], which has important implications in photonics, optoelectronics, and sensing devices [7].
Another unique phenomenon in ML TMDs is emergence of spin-splitting in the VBM and CBM.
Especially the WS2 and WSe2 ML which attracted much attention since their spin-splitting are
predicted to be the largest among the ML families of TMDs [4]. In the WX2 (X = S, Se) ML, the
maximum spin-splitting is observed at K point of the VBM, which varies from 426 to 463 meV [4,6].
This large spin-splitting is believed to be responsible for inducing some interesting phenomena such as
spin Hall effect, spin-dependent selection rule for optical transition, and magnetoelectric effect in

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The International Conference on Theoretical and Applied Physics IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1011 (2018)
1234567890 ‘’“” 012070 doi:10.1088/1742-6596/1011/1/012070

TMDs [9]. It is also reported that the large spin-splitting is also observed at the Q point of the CBM,
which is from ranging 200 to 330 meV. This splitting is also plays important role in the properties of
spintronics such as spin-conserving scattering [5]. However, the electronic structure of WX2 ML is
sensitive to some external treatments such as external electric field [10]. Therefore it is important to
clarify the electric field effect on the spin-splitting properties of the WX2 ML material, which is
expected to be useful for designing spintronic devices.
In this paper, we report fully relativistic calculations within density functional theory on electronic
properties of the WS2 and WSe2 ML. For all such systems, we clarified the emergence of spin splitting
in the VBM and CBM. We have also examined the electronic structure and the spin-splitting
properties of the WX2 ML by applying electric field. Finally, the possibility of implementing such
systems for spintronics will be discussed.

2. Computational Method
4
Crystal structure of the bulk WX2 (X = S, Se) has a hexagonal structure (2H) with P63/mmc ( 𝐷6ℎ )
point group symmetry. It consists of several layers X-W-X characterized by a weak van der Waals
interaction. Each layer consists of W atom layer that is sandwiched by two X atoms with a strong
covalent bonding. Due to the weak van der Waals interaction, it is possible to create WX2 ML by using
micromechanical cleavage and liquid exfoliation [11].
In contrast to the bulk WX2, inversion symmetry is broken in the WX2 ML (figure 1. (a)), thus
1 1
reduces its symmetry becomes P6m2 ( 𝐷3ℎ ). The 𝐷3ℎ symmetry itself consists of 𝐶3𝑣 and mirror
symmetry Mxy (figure 1. (a)). The k space in first Brillouin zone characterizing the crystal structures of
the WX2 ML is shown in figure 1. (b). Electronic structure calculations are carried-out using density
functional theory within the generalized gradient approximation (GGA) [12] as implemented in the
OpenMX code [13]. We use norm-conserving pseudo-potentials, and the wave functions are expanded
by the linear combination of multiple pseudo-atomic orbitals (LCPAOs) generated using a
confinement scheme [14,15]. The orbitals are specified by W7.0-s2p2d1, S9.0-s1p1d1 and Se9.0-s1p1d1,
which means that the cut off radii are 7.0, 9.0, and 9.0 bohr for the W, S and Se atoms, respectively. A
12 × 12 × 1 k-point grid and energy cutoff 200 Ry are used. Spin orbit coupling (SOC) was also
included in these fully relativistic calculations. The WX2 ML are modelled as a periodic slab with a
sufficiently large vacuum layer (24 Å) in order to avoid interaction between another layers. The
structures are relaxed until the force acting on each atom was less than 0.5×10-3 eV/Å. The external
electric field are applied in the direction of the positive z axis.

3. Result and discussion

3.1. Electronics structures of the WX2 (X = S, Se) ML

First, we optimize lattice parameter, with the result shown in table 1. Consistent with previous
calculation results [4], we find that optimized in-plane lattice constants are 3.194 Å and 3.4 Å for the
case of WS2 and WSe2 ML, respectively. However, these values are slightly larger than that of the
experiment [16,17].
Table 1. Calculated lattice constants of WX2 (X = S, Se) ML using GGA-PBE.
Experimental values and recently report calculated for WX2 ML are also given.
Calculated Experiment Previous
System
Lattice constant (Å) Lattice constant (Å) Calculation (Å)
WS2 ML 3.194 3.154a 3.197c
b
WSe2 ML 3.401 3.280 3.310 c
a
Experimental value for WS2 ML [16]
b
Experimental value for WSe2 ML [17]
c
Previous calculation result [4]

2
The International Conference on Theoretical and Applied Physics IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1011 (2018)
1234567890 ‘’“” 012070 doi:10.1088/1742-6596/1011/1/012070

Next, we investigate the electronic properties of WX2 ML. As shown in figure 2, both WS2 and
WSe2 ML show a direct-gap where the VBM and CBM are centered at the K point. We find that the
energy gap obtained from our calculations are 1.53 eV and 1.00 eV for WS 2 and WSe2 ML,
respectively. Our partial density of state (PDOS) analysis show that at the K point of the VBM is
dominated by Wdx2 -y2 +dxy orbitals, while at the K point of CBM mainly originated from Wd3z2 -r2
orbitals (figure 1. (c) and (d)).

(a) (b)

(c) (d)
Figure 1. (a) Top view of crystal structure of tungsten dichalcogenides. (b) Brillouin zone of tungsten
dichalcogenides with high symmetry point. The band structure corresponding to the density of state,
projected to the atomic orbitals for (c) WS2 and (d) WSe2.

(a) (b) (c) (d)

Figure 2. Spin-splitting in (a) the VBM and (b) CBM for WS2 ML and in (c) the VBM and (d) the
CBM for WSe2 ML.
By concerning to the spin-splitting, we find that a substantial spin-splitting is visible along M-K-Γ
as show in figure 2. The energy of spin-splitting at VBM (K point) are identified to be 441 meV and
492 meV for WS2 and WSe2 ML, respectively (figure 2 (a) and (c)). These results are in a good
agreement with previous experimental result [18,19]. In addition, the spin-splitting is also observed at
Q point in the CBM for both WS2 and WSe2 ML, which is found to be 285 meV and 270 meV,
respectively (figure 2 (b) and (d)). The origin of the spin-splitting is due to the presence of the broken
inversion symmetry. In bulk WX2 Kramer’s degeneracy [ E  (k )  E  (k )] is suppressed by the
   
existence of the time reversal symmetry [ E  (k )  E  (k )] and inversion symmetry [ E  (k )  E  (k )] .

3
The International Conference on Theoretical and Applied Physics IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1011 (2018)
1234567890 ‘’“” 012070 doi:10.1088/1742-6596/1011/1/012070

However, the inversion symmetry is broken in the monolayer, thus spin degeneracy is lifted,
inducing the spin-splitting. Because the monolayer has in-plane dipole moment, the spin-splitting is
established on the band except for the Γ-M direction (figure 2(a) and (b)). Moreover, at Γ point, the
spin degeneracy is due to time reversal symmetry alone, whereas at the M point, the spin degeneracy
suppressed by the combination of time reversal symmetry and translation symmetry [4].

3.2. The electric field effect on the electronic structure of the WX2 ML

(a)

(b)

Figure 3. Electronic structure of (a) WS2 and (b) WSe2 ML with external electric field 0, 0.2, 0.4 and
0.6 V/Å, from left to right, respectively.
(a)

(b)

Figure 4. Zoom in rashba spin-splitting of (a) WS2 and (b) WSe2 ML by applied electric field 0, 0.2,
0.4 and 0.6 V/Å, from left to right, respectively.

Next, we study the effect of the electric field on the electronic properties of the WX2 ML. We
introduce the electric field ranging from 0.2 to 0.6 V/Å. As show in figure 3, we find direct
semiconducting - indirect semiconducting - metallic transition, when the electric field increases.
Consequently, the shifting of the VBM and CBM appears, which effects to the spin-splitting energy.

4
The International Conference on Theoretical and Applied Physics IOP Publishing
IOP Conf. Series: Journal of Physics: Conf. Series 1011 (2018)
1234567890 ‘’“” 012070 doi:10.1088/1742-6596/1011/1/012070

Interestingly, we find new spin-splitting along Γ-M direction, which is not found in the system without
the electric field. As a result, the Rashba-type spin-splitting is induced around the Γ point as show in
figure 4.

4. Conclusion
In summary, we report fully relativistic calculations within density functional theory to study the spin-
splitting band in VBM and CBM of WS2 and WSe2 ML. We found that substantial spin-splitting bands
are identified in VBM and CBM of WS2 and WSe2 ML. In VBM around K point, we obtained the
energy of spin-splitting are 441 meV and 492 meV for WS2 and WSe2 ML. Meanwhile, in CBM
around Q point, we found the large spin-splitting energy are 285 meV and 270 meV for WS2 and
WSe2 ML, respectively. The spin-splitting bands is due to a loss of the inversion symmetry in the ML
case. Those results make the WS2 and WSe2 ML exhibits great potential for application, e.g. spin
field-effect transistor. Applied electric field also appears direct semiconducting – indirect
semiconducting – metallic transition of electronics structure. Controlling electronics structures by
external electric field, makes WX2 (X = S, Se) ML potential candidates for future spintronic devices.

Acknowledgments
This work was supported by the Fundamental Research Grant (No.2237/UN1.PIII-DITLIT-LT/2017)
funded by ministry of research and technology and higher education, Republic of Indonesia. The
computations in this research were performed using high computer (laboratory of material and
instrumentation physics) at Universitas Gadjah Mada, Indonesia.

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