Materials Science in Semiconductor Processing 151 (2022) 107009

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Materials Science in Semiconductor Processing

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New room-temperature 2D hexagonal topological insulator OsC: First

Principle Calculations
B. Bentaibi a,b , L.B. Drissi a,b,c ,∗, E.H. Saidi a,b,c , M. Bousmina c,d
a
LPHE, Modeling and Simulations, Faculty of Science, Mohammed V University in Rabat, MB 1014 RP, Rabat, Morocco
b
CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University in Rabat, MB 1014 RP, Rabat, Morocco
c
College of Physical and Chemical Sciences, Hassan II Academy of Sciences and Technology, Rabat, Morocco
d
Euromed Research Institute, Euro-Mediterranean University of Fes, Fes, Morocco

ARTICLE INFO ABSTRACT

Keywords: The structural, electronic and topological characteristics of the two-dimensional (2D) binary compound OsC are
Topological insulator investigated using DFT simulations. Phonon dispersion and molecular dynamics calculations confirm a strong
Spin orbit coupling structural, dynamic and thermal stability of the osmium carbide monolayer in hexagonal planar geometry
2D honeycomb carbides
where 𝐶 − 𝑂𝑠 hybridization is 𝑠𝑝2 . Electronic band structures attest that OsC is a zero-gap semiconductor
Chern-number
with the valence band coming mainly from osmium 𝐝 orbitals and some contributions from carbon 𝐩 orbitals.
Wannier charges
By tuning on the spin orbit coupling (SOC), the gap 𝛥𝑆𝑂𝐶 of 141 meV, corrected to 220 meV using HSE
approximations, opens in the vicinity of the 𝚪 point with the occurrence of a band inversion between 𝐝 3 − 𝑂𝑠
2
and 𝐝 5 − 𝑂𝑠 revealing that our system is a nontrivial QSH insulator with topological invariant Z2 = 1 and
2
topological edge states. Our study shows that the room-temperature 2D topological insulator OsC is a potential
material for possible applications in nanoelectronic and spintronic devices.

1. Introduction
Since the exfoliation of a graphene sheet from a natural graphite
sample in 2004 [1], two-dimensional hexagonal materials have re-
ceived great scientific attention thanks to their exotic electronic, trans-
port and optical properties [2–5]. In particular, graphene and its ana-
logues including silicene and germanene exhibit high excitonic binding
energy that is a very promising feature for high internal quantum
efficiency [6,7]. The successful growth of silicene, germanene and
stanene 2D monolayers on different substrates, using molecular beam
epitaxy technique (MBE) and scan tunneling microscopy (STM) imag-
ing [8–10], led to an extensive investigation of the search for new
hexagonal materials with four electrons in the valence band [11]. Some
graphene-based materials, such as 2D hexagonal group-IV hybrids, are
transparent in the visible region where the maximum of their refractive
index is located, which is suitable in optoelectronics [12].
Hexagonal materials can provide a platform for realizing a variety
of new quantum states of matter [13–15]. Graphene was the first
planar two-dimensional system proposed to achieve the quantum spin
Hall effect (QSHE), but the weak spin orbit-coupling strength (SOC) of
carbon weakly widened the bandgap at the Dirac point in graphene
(10−3 meV), resulting in the observation of the QSH effect only at
too low temperature [16,17]. However, the effect of SOC on energy
gap and band topology in silicene, germanene and stanene deals with
topological insulators (TIs) with bulk gaps large enough for practical
applications at room temperature [18,19]. So far, only HgTe/CdTe [20]
and InAs/GaSb [21] quantum wells have been used to realize 2D TIs
in the laboratory.
The search for 2D TIs having a large bulk band gap is critical for
their use in spintronic devices at room temperature. Bi slabs have
been proposed as promising candidates for the formation of stable
two-dimensional topological insulators with huge bandgap [22]. Un-
der strain, buckled bismuthene transits to a planar lattice structure
which hosts topologically protected edge states containing two Dirac
cones [23]. The nontrivial giant gap of 0.33 eV, reported for 2D
octagonal tiling bismuth (OT-Bi), makes experimental observation of
the QSH phase more accessible [24]. The tetragonal bismuth bilayer is a
dynamically and thermally stable QSH Insulator [25]. Two-dimensional
III-Bi compounds, namely GaBi, InBi, and TlBi bilayers, are shown
to be topological insulators with gaps as large as 560 meV at room-
temperature [26]. Furthermore, the extraordinarily large bulk gap of
bismuthene BiX monolayers decorated with (X = H, F, Cl, and Br)
ranges from 0.74 to 1.0 eV [27]. The bulk band gap of 0.69 eV,
predicted for the 2D Bi4 F4 system with a buckled square lattice [28]
decreases to 0.35 eV for a 2D single-layer Bi4 Br4 cell consisting of two

∗ Corresponding author at: LPHE, Modeling and Simulations, Faculty of Science, Mohammed V University in Rabat, MB 1014 RP, Rabat, Morocco.
E-mail address: lalla-btissam.drissi@fsr.um5.ac.ma (L.B. Drissi).

https://doi.org/10.1016/j.mssp.2022.107009
Received 14 January 2022; Received in revised form 26 July 2022; Accepted 28 July 2022
Available online 11 August 2022
1369-8001/© 2022 Elsevier Ltd. All rights reserved.
B. Bentaibi et al.
Fig. 1. Atomistic structure of OsC nanosheet (a) top view and (b) side view.
Fig. 2. Frequencies of the phonon modes of OsC along high symmetry directions in
the Brillouin zone.
1D chains [29], and reaches 0.97 eV for a 2D hydrofluorinated bismuth
Bi2 HF nanosheet [30]. Later, a number of 2D QSH insulators, with
sizable bulk gaps, were theoretically explored [31]. These QSH states
can be effectively tuned by chemical functionalization or by external
strain. Indeed, halogenated plumbene monolayers (PbX; X = H, F, Cl,
Br, I) are 2D QSH insulators with unusually large bulk gaps ranging
from 1.03 eV to 1.34 eV [32], while the gap varies from 105 meV to
284 meV only, in 2D X2 -GeSn TIs with (X=H, F, Cl, Br, and I) [33]. The
nontrivial bulk gaps of 0.934, 0.386 and 0.964 eV are produced from
the strong spin–orbit coupling inside the p𝑥 and p𝑦 orbitals in BiCH3 ,
SbCH3 and PbCH3 respectively [34]. Under moderate strain, an isolated
GeCH3 layer becomes a QSH insulator with a band gap (up to 108 meV)
at 12% strain [35]. Many of these systems are currently being studied
for potential use in high-speed electronic devices.
Transition-metals-based TIs constitute another class of the 2D QSH
insulators family exhibiting high structural stability, interesting band
gaps, and remarkable resistance to thermal fluctuations at ambient
temperature. Indeed, topological edge states have been experimentally
observed at the 2D ATe5 (A = Zr, Hf) surfaces [36–38]. The ZrC
monolayer shows a QSH effect with topological helical edge states,
while the HfC monolayer can be tuned from a trivial insulator to a
quantum spin Hall insulator by applying an in-plane compressive strain
(−5%) [39]. The topological properties of heterostructures composed
of the inversion-asymmetric copper sulfide film deposited on different
types of substrates remain preserved [40]. A gap of 44.3 meV is
tuned by spin filtering edge states in 2D pentagonal anisotropic OsS2
monolayer [41].
The new class of MXenes with double transition metal elements
in an ordered structure Mo2 MC2 O2 (M = Ti, Zr, or Hf) are robust
quantum spin Hall (QSH) insulators [42]. Nontrivial topological states
2
Materials Science in Semiconductor Processing 151 (2022) 107009
are also observed in 𝛶 C6 kagome monolayers with (𝛶 = Mo, W) [43],
in group-11 chalcogenides compounds M2 Te with (M = Cu, Ag) [44]
and in I-decorated HgSe monolayer [45]. The strong SOC effect in 2D
transition metal dichalcogenides MX2 with (M = Mo, W and X = S, Se,
Te) renders the inverted band gaps large enough for measurement [46–
48]. Additional phases with nodal line semimetal states emerge in M3 C2
honeycomb transition-metal carbides with (M = Zn, Cd, Hg) exhibiting
intrinsic Dirac cones [49]. In [50], 13 novel monolayers, which can be
exfoliated from experimentally known crystalline compounds, are iden-
tified as mechanically stable and exhibiting Z2 topological order using
density-functional and many-body perturbation theory simulations. The
list includes AsCuLi2 , Pt2 HgSe3 , In2 ZnS4 among others.
Interested by the attractive results reported for graphene based
materials such as ZrC and HfC, this work predicts theoretical evidence
of a new 2D TI in transition metal carbides, namely hexagonal OsC
nanosheet. Like graphene, this material is mechanically stable in a
planar structure, as shown by computing phonon dispersions and per-
forming molecular dynamics calculations. In the absence of SOC, the
OsC monolayer is a zero-gap semi-metal. Interestingly, when the SOC
is taken into account, a band gap of 141 meV, (88.03 meV using
GGA+U and 220 meV using HSE approximations), is created at 𝛤 point,
allowing for the observation of the QSH phase experimentally. After
having performed an orbital analysis to illustrate the origin of this
band gap and topological non triviality, we find that the topological
characteristic of OsC has been attributed to 𝐝 5 −𝐝 3 (Os) band inversion.
2 2
The topological invariant Z2 = 1 was confirmed using the Wilson loop
approach. A recursive Green’s function technique based on Wannier
basis Hamiltonian is then used to show the helical metallic edge states
in OsC nanosheet. At ambient temperature, this QSH insulator with
significant gap provides a promising platform for enriching topological
phenomena and expanding possible applications.
2. Computational details and Methods
The first-principle calculations of OsC sheet are performed by Quan-
tum Esspresso simulation package [51] based on Density Functional
Theory (DFT) [52], ultrasoft pseudo-potential and plane wave basis
sets, which adopt a cut-off energy of 110 Ry and generalized gra-
dient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE)
exchange–correlation functional [53]. To get more sophisticated re-
sults, the electronic properties with SOC and the edge states of our sys-
tem are generated using DFT calculations implemented by a Hubbard-
correction for localized strongly correlated electrons, coupled with a
generalized gradient approximation to the exchange–correlation func-
tional (GGA+U) [54]. Based on previous works, we take 𝑈 = 2 eV
for the osmium atom [55–57]. The screened exchange hybrid density
functional by Heyd–Scuseria–Ernzerhof (HSE) [58] is also adopted
to further correct the electronic and topological properties. The 2D
Brillouin-zone (BZ) integration was carried out at 8 × 8 × 1 (64 k-points)
in the Monkhorst–Pack grid to describe the band structure. The stability
B. Bentaibi et al. Materials Science in Semiconductor Processing 151 (2022) 107009

Fig. 3. Snapshot taken from MD simulation for 3 ×3 supercell of OsC nanosheet at 𝑇 = 300 K (a) and at 𝑇 = 400 K (b) after 1.5 ps.

Fig. 4. The inset snapshot of the ab initio MD simulations for OsC monolayer at 𝑇 = 300 K corresponding to the time of 0.2, 1.8, 3.4 and 4.2 ps, respectively.

of structure is examined by calculating cohesion energy, while the

phonon dispersions are performed using a unit cell for a large 16×16×1
k-points sampling with a cutoff energy of 120 Ry for better results.
The thermal stability is confirmed using 4 × 4 supercell at 300 K and
400 K by employing the first principles molecule dynamics (MD) with
a time step of 1 fs. To isolate a single sheet, we reduce the interaction
between two layers by increasing the value of the 𝑐-axis length of the
cell unit to 70 Å. Structural geometry is relaxed with the residual force
of being less than 10−5 Ry/a.u. To investigate the edge states of the OsC
nanosheet, first, the tight-binding Hamiltonian was generated using the
maximally localized Wannier function (MLWF) for 𝐩-carbon orbitals
and 𝐝-osmium orbitals as implemented in the Wannier90 software [59]. Fig. 5. Total energy fluctuations in terms of the time during MD simulations at 300
The dispersion of the edge states are computed from the imaginary K.
component of the surface Green’s function using an iterative method
for the semi-infinite system [60,61]. Then the iterative Green’s function
is created using this tight-binding Hamiltonian. In order to account for
the lack of an inversion center in OsC, the Z2 invariant was calculated
by tracing the WCC using the non-Abelian Berry connection [62,63].

3. Results and discussion

Using DFT-based calculations, this work investigates the structural

properties and dynamic stability of new 2D hexagonal OsC monolayer
since they do not exist yet in literature. Then, to investigate its topolog-
ical phase, we examine the inversion of band when the SOC is included
in the calculations, compute the topological number Z2 using Wilson’s
loop and look at the surface states.

3.1. Structural properties and stability analysis

Fig. 1 displays the atomistic structure of this monolayer system

which reveals that the Os atoms occupying the sites of one sub-
lattice A are bonded to three C-atoms forming a graphene-like honey-
comb lattice. Furthermore, the geometric optimization of OsC shows
Fig. 6. Band structure of OsC without SOC. The Fermi level is set to zero.
that it exhibits a planar hexagonal structure where atoms are 𝑠𝑝2 -
hybridized [1] and all bond angles 𝑂𝑠𝐶𝑂𝑠̂ ̂ equal to 120◦ .
and 𝐶 𝑂𝑠𝐶
The interatomic distances are 2.02 Å which are greater than other
graphene-based systems including silicium-carbide (𝑑 = 1.78 Å) [4], For an energetic stability analysis of OsC monolayer, we first eval-
GeC (d=1.965 Å) [64], but smaller than stanene-carbide (𝑑 = uate the cohesion energy. The energy 𝐸𝑐𝑜ℎ is defined as the difference
2.258 Å)1u [12]. between the combined and isolated atomic components energy. It is

3
B. Bentaibi et al. Materials Science in Semiconductor Processing 151 (2022) 107009

Fig. 7. Orbital-resolved band structures of OsC without SOC. The Fermi level is set to zero.

Fig. 8. Band structures of OsC with SOC using GGA, GGA+U (a) and HSE (b) approximations. The Fermi level is set to zero.

expressed as follows:
1 This is a characteristic of the 2D hexagonal structures containing at
𝐸𝑐𝑜ℎ = (𝐸 − 𝐸𝑂𝑠 − 𝐸𝐶 ). (3.1)
𝑁 𝑇
where 𝐸𝑇 is the total energy of OsC sheet, 𝐸𝑂𝑠 and 𝐸𝐶 are the energies
of a single osmium atom and single carbon atom, respectively; 𝑁 is the
total number of Os and C atoms in the supercell under consideration.
The result shows that the cohesion energy of OsC sheet is −5.55 eV
per atom, which is a greater value with respect to some 2D hexagonal
counterparts such as silicene (−3.91 eV per atom) [65], germanene
(−4.446 eV per atom) [66], stanene (−3.85 eV per atom) [67] and
phosphorene (−3.48 eV per atom) [68]. This indicates that the 2D
osmium-carbide monolayer is energetically more stable than all of these
systems and confirms its possible fabrication in the experiment.
The stability of the OsC monolayer has also been established by
calculating the phonon dispersion curves presented in Fig. 2. The
analysis of all phonon branches shows the absence of any imaginary
frequency along high-symmetry direction of the Brillouin zone. This is
a strong index of the dynamic stability of OsC. Furthermore, one can
observe three optical (O) branches and three acoustical (A) ones. A
zoom in the vicinity of 𝛤 -point, confirms a linear phonon dispersion of
the longitudinal (LA) and the transverse (TA) acoustic branches, while
the out-of-plane (ZA) acoustic branch exhibits a quadratic behavior.
least one carbon atom in their unit cell [11]. For optical modes, one
can observe that the longitudinal (LO) and the transverse (TO), having
the highest vibrational frequency (around 534 cm−1 ) are degenerate at
the 𝛤 -point.
Following the same steps investigated in previous works [27,28,30,
44,49], we further confirm the thermodynamic stability of our system
by performing ab-initio molecular dynamics computation (MD) using
a 3 × 3 supercell at 300 K (room temperature) and at 400 K with a
time step of 1 fs as shown in Fig. 3. It is found that during the 1.5 ps
simulation, the honeycomb, at 300 K, deformed slightly and no bond is
broken, indicating that the OsC nanosheet structure is thermally stable
at room temperature. Furthermore, even at 400 K, the structure of our
system is still unbroken and exhibits slight changes, revealing the high
structural rigidity beyond room temperature (see Fig. 3-(b)).
In Fig. 4, we plot the snapshots of the structure at different time
0.2, 1.8, 3.4 and 4.2 ps while the temperature is kept fixed at 300 K. It
is obvious that the honeycomb shape of OsC lattice is well maintained
without any decomposition of the system, however the planar form is
modified and some structural distortions appeared. Finally, the ab initio

4
B. Bentaibi et al.
Fig. 9. Orbital-resolved band structures of OsC (with SOC) at vicinity of (𝛤 , 𝐸𝐹 ). The
Fermi level is set to zero.
molecular dynamics simulations of the total energy fluctuations at 300
K is displayed in Fig. 5. The result confirms that the OsC nanosheet has
good thermal stability and is promising for experimental verification.
3.2. Electronic band structure
The electronic band structure of the carbide monolayer OsC is
displayed in Fig. 6.
When the SOC is not included, osmium-carbide behaves as a zero
gap semi-conductor with quadratic conduction and valence bands
touching at the same momentum point 𝛤 . Such kind of semi-metallic
band structure is found in some 3D compounds including
Ag-chalcogenides and Heusler compounds [69–71] and in several 2D
materials like PbC [72]. Recall that in pure graphene, the C-p𝑧 orbitals
form Dirac type states at the high symmetric 𝐾-point in the Brillouin
zone leading to a semi-metallic system. Here, when substituting one
of the two C-sublattices with Os atoms, the Dirac cones disappear and
some states emerge at 𝛤 -point as the low-energy bands near the Fermi
energy.
By projecting the energy band onto the different atomic orbitals;
Fig. 7 demonstrates that the 𝐝𝑥𝑧 , 𝐝𝑦𝑧 and 𝐝𝑧2 orbitals of osmium and
some contributions from the 𝐩𝑧 -orbitals of carbon-atoms dominate the
Fermi level and its vicinity in the conduction bands region. However,
the valence bands slightly further out than the Fermi level mainly result
from the 𝑑-orbitals of Os. Hence the orbitals 𝐬, 𝐝𝑥𝑦 , 𝐝𝑥2 −𝑦2 of the Os-
atoms as well as 𝐬- and 𝐩𝑥,𝑦 -C are the main responsible for the 𝝈 bonds.
At 𝜞 -point, both the valence band maximum (VBM) and conduction
band minimum (CBM) are mainly contributed by the Os(𝐝𝑥𝑧 , 𝐝𝑦𝑧 )-
orbitals, while one can observe some C(𝐩𝑧 )-orbitals in conduction band.
Accordingly, we choose osmium(𝐝) and carbon(𝐩) orbitals as initial
orbitals and projected them into localized Wannier orbitals to construct
our tight-binding Hamiltonian.
3.3. Topological phase
The large atomic mass of osmium and its appropriate radius led to
a strong contribution of SOC which generally vanishes in the planar
structures [73]. This makes OsC sheet, which exhibits a planar geom-
etry, a good competitor to the buckled bismuthene which shows one
of the largest non trivial band gap [74]. This is confirmed by Fig. 8
which plots the band structure of monolayer OsC with SOC calculated
using different approaches. Based on the GGA approximation, that is
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Materials Science in Semiconductor Processing 151 (2022) 107009
known to underestimate the band gap of excited states, one can deduce
that at 𝛤 -point, the VBM is shifted down while the CBM is shifted up.
It results a 141 meV nontrivial band gap at 𝛤 -point. This energy is
twice larger than the band gap of the stanene sheet calculated using
the GGA-method [75]. For more accurate quantitative estimation of
the gap energy in accordance with experimental measurements, we
combine GGA, which treats the valence electrons (s and p orbitals)
with Hubbard correction for the strongly correlated electronic states,
namely d and f orbitals [76]. As depicted in Fig. 8, the gap reduces
to 88.08 meV which is still greater than the one of stanene [75]. We
also perform Heyd–Scuseria–Ernzerhof hybrid functional method (HSE)
that includes a larger portion of Hartree–Fock exchange in its short-
range [77]. The corresponding HSE-gap value is 220 meV, which is
a large value indicating the strength of SOC in Os atoms. It follows
that HSE approximation significantly increases the gap with respect
to GGA, in good agreement with Compared to other 2D materials,
including hydrofluorinated bismuth Bi2 HF nanosheet [30], the Bi4 F4
system [28], the hexagonal metal-oxide Nb2 O3,drr and the rectangular
tantalum carbide halides TaCX [78]. We also demonstrate the existence
of edge states using these approximations.
To further confirm the nontrivial properties of our system, we
examine the band inversion of OsC when the SOC is included in the
calculations. Fig. 9 shows that when the band structure is projected
onto atomic orbital 𝐝 of osmium, a band inversion occurs between
𝐝 3 − 𝑂𝑠 and 𝐝 5 − 𝑂𝑠 at the vicinity of Γ point after taking into account
2 2
SOC in our calculations. Here 32 and 52 are the total angular momentum.
In our case, the band inversion is easy to spot, but it may be more
difficult in other materials. This type of band inversion could suggest
topological order in the material, but the only way to know for sure
is to calculate the topological invariant or edge states, in this work we
will do both.
To explore the topological phase of OsC monolayer, we first calcu-
late the Chern number 𝐶 [61] by counting the numbers of winding
∑
of 𝑊 𝐶𝐶𝑛 around BZ. Fig. 10-(a) shows that 𝐶 = 0 because the
number of windings is 0. Then, we compute the topological number
Z2 . If Z2 = 1, one deduces that OsC bands have a non-trivial topology
while Z2 = 0 reveals a trivial topology of the bands. Since the OsC
nanosheet is a non-centrosymmetric structure, the parity method of the
Fu-Kane formula does not work here [79]. So to get Z2 number, we
track the movement of the Wannier center charges (WCCs) using the
Wilson loop [62,63]:
𝑊 [𝐶(𝐤)] = 𝑃 𝑒−𝑖 ∫𝐶 𝐴(𝐤)𝑑𝐤 , (3.2)
where 𝑃 is the path-ordering operator and 𝐶 corresponds to a closed
loop in reciprocal space. Wilson loop is a gauge invariant observable
obtained from the holonomy of the Berry connection 𝐴(𝐤) around a
given loop [80,81] that is expressed as follows:
⟨ ⟩
| |
𝐴𝑛,𝑚
𝜇 (𝐤) = 𝑢𝑛,𝐤 ||𝜕𝑘𝜇 || 𝑢𝑚,𝐤
⟩
with ||𝑢𝑛,𝐤 is the cell-periodic Bloch wave function of 𝑛th band. In
numerical computation, Wilson loop can be rewritten as [63]:
𝑊 [𝐶𝑛 (𝑘𝑦 )] = 𝑀𝑛0,1 × ⋯ × 𝑀𝑛𝑚−1,𝑚 . (3.3)
where 𝑀𝑛𝑖,𝑖+1= ⟨𝑢𝑛,𝑘𝑥 ,𝑘𝑦 |𝑢𝑛,𝑘𝑥 ,𝑘𝑦 ⟩, and {𝑘𝑥0 , 𝑘𝑥1 , … , 𝑘𝑥𝑚 = 𝑘𝑥0 } is the
𝑖 𝑖+1
discretization of the path 𝐶𝑛 (𝑘𝑦 ). It follows that the WCCs is given by
using the following formula [82]:
1 ( )
𝑊 𝐶𝐶𝑛 (𝑘𝑦 ) = − Im ln 𝑊 [𝐶𝑛 (𝑘𝑦 )] . (3.4)
2𝜋
Then, the identification of Z2 invariant corresponds to the numbers
of crossing between any arbitrary horizontal reference line and the
evolution of the WCCs. If one gets an odd or even number, it reveals
the nontrivial or trivial topological phase, respectively.
Fig. 10-(b) depicts the evolution of the WCCs sum in terms of
𝑘𝑦 between two TRIM of the Brillouin zone for OsC monolayer. Cor-
responding to the above analysis, the WCCs evolution curves cross
B. Bentaibi et al.
Fig. 10. Evolution of the Wannier charge centers (WCCs) along 𝑘𝑦 at 𝑘𝑧 = 0 plane in Brillouin zone of OsC nanosheet.
Fig. 11. Edge states (a) and edge spin polarization (b) of OsC nanosheet. The Fermi level is set to zero.
any arbitrary reference lines odd times, revealing that our system is
nontrivial QSH insulators with Z2 = 1 at 𝑘𝑧 = 0.
In addition to the Z2 topological invariant, the availability of dis-
sipationless edge states protected by time-reversal symmetry (TRS)
provides an other key feature to validate the nontrivial topological
features in 2D TI materials [83,84] like OsC monolayer.
Figs. 11 illustrate the density of state of a half infinite monolayer
and the corresponding spin polarization. It is observed from Fig. 11
(a) that the edge states connect the valence and conduction bands and
cross linearly at 𝛤 -point then disperse in the bulk band gap. Moreover,
according to Fig. 11(b) and by identifying the spin distribution, the
counter-propagating edge states have opposing spin-polarizations as
reported for the quantum spin Hall (QSH) phase [85]. The transport
generated by edge states could be utilized to create low-dissipation
quantum electrical devices.
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Materials Science in Semiconductor Processing 151 (2022) 107009
4. Conclusion
In summary, the investigation of the structural, electronic and topo-
logical properties of a new transition metal carbide, namely 2D OsC
monolayer, using first principles calculations demonstrates a semi-
metallic nature for this nano-material characterized by a planar hexag-
onal structure similar to graphene with a strong dynamic stability.
Interestingly, when the SOC is taken into account, a band gap of 141
meV, which increased to 220 meV using the HSE approximation, is
created at 𝛤 point, allowing for the observation of the QSH phase ex-
perimentally. A recursive Green’s function technique based on Wannier
basis Hamiltonian is then used to show the helical metallic edge states
in OsC nanosheet. The bands inversion, the odd numbers of crossings of
any arbitrary horizontal reference line with the evolution of the WCCs,
and the observation of the edge states are all strong indications that the
OsC compound is a topological insulator at room temperature. Owing
B. Bentaibi et al.
to the present findings, OsC nanosheets are promising candidates for
potential applications in low-power nano-electric devices.
CRediT authorship contribution statement
B. Bentaibi: Writing – review & editing, Writing – original draft,
Software, Methodology, Investigation, Funding acquisition. L.B. Drissi:
Writing – review & editing, Writing – original draft, Visualization,
Validation, Supervision, Software, Resources, Project administration,
Methodology, Formal analysis, Conceptualization. E.H. Saidi: Writ-
ing – original draft, Visualization, Validation, Formal analysis. M.
Bousmina: Writing – original draft, Validation, Formal analysis.
Declaration of competing interest
The authors declare that they have no known competing finan-
cial interests or personal relationships that could have appeared to
influence the work reported in this paper.
Data availability
No data was used for the research described in the article.
Acknowledgments
The authors would like to acknowledge the ‘‘Académie Hassan II des
Sciences et Techniques’’-Morocco for its financial support. The authors
also thank the LPHE-MS, Faculty of Sciences, Mohammed V University
in Rabat, Morocco for the technical support through computer facilities,
where all the calculations have been performed.
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