Effects of Pseudo-potentials on the Electronic
Properties of Monolayer Two Dimensional SiC
Md. Rasidul Islam*, Md. Masud Rana and A. S. M. Jannatul Islam
Department of Electrical and Electronic Engineering
Khulna University of Engineering & Technology, Khulna-9203, Bangladesh
Email: ronyrasidul@gmail.com
Abstract— In optoelectronics device application the use of
graphene is restricted due to non-existence of band gap. When Si
is doped to graphene called siligraphene, which is able to open a
tunable bandgap. However it has the limited bandgap, we need to
search the stable two dimensional SiC structures, which will
show the superior properties and wide band gap than those of
siligraphene. By using the first principle calculation we have
found that the stable structure 2D-SiC. The dependence of the
electronic properties of 2D-SiC on the different pseudopotentials
has been investigated here. By using three different
pseudopotentials, we have done a first principle calculation using
Density Function Theory (DFT) which is implemented to the
Quantum-Espresso. It has been found that the band structure
and the density of state of the various branches of 2D-SiC at some
special symmetry points are strongly dependent on the
pseudopotentials. For the different pseudopotentials the band
gap is different and the peak points are also differences in the
density of state curve.
Keywords— Graphene; 2D-SiC; DFT; Quantum Espresso;
Band; DOS; Pseudopotential.
I. INTRODUCTION
Graphene is a promising material for fabrication of high
power, high temperature and high frequency electronic
devices [1]. However, the use of graphene has been restricted
in energy storage device or optoelectronic applications due to
the absence of a well-defined band-gap [2]. The opening and
tuning the band gap in graphene is extremely necessary for
such energy storage device or optoelectronic devices like
LED, solar application. The patterning into nanoribbons,
applying an electrostatic gate, and using chemical
functionalization are the different strategies to effectively
opening a band gap in graphene. Although these strategies are
useful for certain applications, realizing a band gap in the
range of 1.0-2.0 eV, which is required for room temperature
operation, remains a challenging task, in particular when
electron mobility needs to be less compromised [3]. Recently,
Si is doped in graphene to opening the band gap which is so
called siligraphene. Besides the bandgap opening, siligraphene
also shows the outstanding properties [6], [7] similar to
grahene.
By varying Si and C ratio, different structure of
siligraphene has been developed theoretically [6]. Shi et al.
reported the stability and electronic properties of Si xC1−x (0 <
x < 1) monolayers mixing carbon and silicon atoms [2]. Very
recently, Lu et al. predicted a new structure known as g-SiC2
978-1-5386-4304-4/18/$31.00 ©2018 IEEE.
and pt-SiC2 which has a desirable band gap of 1.1 eV and
holds great promise for optoelectronic applications [6]. An
overview of theoretical progress in this field suggests that
changing the stoichiometry and bonding structure of
the siligraphene monolayers can lead to remarkably different
properties [6]. The same stoichiometry, pt-SiC2 is metallic but
g-SiC2 is a semiconductor due to their different bonding
structures [6] and another siligraphene such as g-SiC3
structure can serve as a topological insulator which is superior
to graphene [7]. The structure, stability, electronic and optical
properties of g-SiC7 siligraphene have also been investigated.
However, the limited bandgap of such siligraphene motivated
scientist to search the stable two dimensional SiC (i.e., Si:C is
1:1) structure, which will show the superior properties than
those of siligraphene.
In the current years, there has been extraordinary progress
in the first principles calculation of different material
properties. The cohesive energies, equilibrium crystal
structures, lattice dynamic properties, elastic constants, etc.
can be enumerated from first principles calculation with a
precision high enough to be of great predictive value. By using
the first principle calculation we have found that stable
structure 2D-SiC is also possible. However, the first principle
calculation solves the Khon-Sham equation which is strongly
dependent on some potentials called pseudopotential. To
replace the complicated effects of the motion of the core
electrons of an atom and its nucleus with an effective potential
is called pseudopotential. The structural, electronic and optical
properties are changed due to varying the different
pseudopotential.
In this paper, we study the structural and electronic
behaviors of single layer 2D-SiC using the first-principles
calculations within the framework of density function theory
(DFT) which is implemented by Quantum Espresso. There are
different types of pseudopotential such as Ultrasoft, Projector-
Augmented-Wave (PAW) and Norm Conserving (NC) have
been used which are Perdew-Zunger (LDA) exchange
correlation function. By varying these different
pseudopotentials the electronic characteristics of 2D-SiC have
been calculated.
II. DENSITY FUNCTIONAL THEORY
The density functional theory (DFT) is presently the most
successful approach to compute the electronic and vibrational
properties of a material. The atoms, molecules and solids to
nuclei and quantum and classical fluids are calculated by DFT.
DFT is a very successful approach to calculating the (ground
state) properties of many-electron systems from first principles
method. Density Functional Theory (DFT) in the Local
Density Approximation (LDA) is an approximation method
which may be used to solve the many-electron quantum
mechanical equations for the electronic structure of solids [8].
Fig. 1. A flowchart of a Kohn-Sham equation using self-consistent iterative
solution [9].
As was mentioned the goal is to obtain the ground state
energy of a many-body system and that goal in mind an
algorithm has been outlined in fig. 1, to define the method
used to solve the Kohn-Sham equations in Quantum Espresso
[9].
III. QUANTUM ESPRESSO
Quantum-Espresso is a full ab-initio package
implementing electronic structure and total energy
calculations, linear response methods (to calculate phonon
dispersion curves, dielectric constants, and Born effective
charges) and third-order an harmonic perturbation theory [10].
Molecular-dynamics codes for running Car Parrinello or Born-
Oppenheimer Molecular Dynamics are also calculated by
Quantum-Espresso. To perform a series of total-energy
calculations to demonstrate convergence behavior of a system
with respect to various input parameters will be calculated by
using Quantum Espresso.
Band Structure Calculation
(i) First to structure optimization.
(ii) Then to calculate self-consistent field (scf).
(iii) Next to calculate non-self-consistent field (nscf).
(iv) Then to calculate band structure.
Electronic Density of states
(i) First to calculate self-consistent field (scf).
(ii) Next to calculate non-self-consistent field (nscf).
(ii) Then to calculate DOS.
IV. RESULT AND DISCUSSION
A. Electronic Band Structure and Density of States of 2D-
SiC
In Fig. 2. shown the structural model of 2D-SiC. In plane
lattice constant, a is 3.02 Å or 5.7 Ry for the proposed 2D-
SiC. The ratio of Si:C is 1:1 and this structure is plane not
buckling. The band structure is shown in Fig. 3. and the
density of state curve shown in fig. 4. Quantum Espresso uses
density functional theory to calculate the band structure using
the Kohn-Sham equations. By solving the Kohn-Sham
equations we can find the energy values and plot it against
various k-points and enucleate the plot to predict the energy
gap. Plotting the band structure requires knowledge of the
high symmetry points, the high symmetry points used in a
comparison this plot will be G, K, M and G .The band
structure which is apprise that both the valence band
maximum (VBM) and conduction band minimum (CBM)
locate at the K point. In contrast, monolayer 2D-SiC is a
binary compound and has a direct bandgap of 2.42 eV due to
the iconicity. The band gap is very important issue for which it
will a preferable efficiency of light absorption. Near the Fermi
level, there are two separated bands consisting of hybridized π
and π* orbitals from Si and C atoms, which can be verified by
the density of states (DOS) curve which is shown in fig. 4. It
has been suggested that the Si doping is responsible for the
opening up of the band gap in 2D-SiC. As shown in Fig. 3, the
overlap of neighboring Si 3pz and C 2pz orbitals, resulting in a
linear increase in the direct band gap at the K point. In the
density of state curve the higher peak point or higher DOS has
found at -8.1 eV energy state and otherwise the DOS is
smaller. The band structure and the density of state are
calculated by using the Ultrasoft pseudopotential (US) here.
The Fermi energy is 1.9591 eV and the total energy is -
20.57135 Ry have found for the US pseudopotential. The band
gap is more higher for the the Ultrasoft pseudopotential than
other pseudopotential.
Fig. 2. Single layer of 2D-SiC Structure.
By varying different psedopotential like PAW and NC the
band structure and Density of state are also calculated here.
The bandgap is 2.38 eV for PAW pseudopotential which is
shown in fig. 5. The highest density of state is found at the 7.8
eV energy state which was shown in fig. 6. The band energy
and total energy is respectively 1.8679 eV and -62.05030 Ry.
 2.42 eV

Fig. 3. Band Structure of 2D-SiC using Ultasoft Pseudopotential. Fig. 6. Density of State (DOS) for 2D-SiC using PAW Pseudopotential.

Finally it has been shown in fig. 7 and 8 the band structure

and density of state using Norm Conserving psedopotential. In
fig. 7 is shown the band gap is 2.32 eV and in fig. 8 is shown
the highest density of state is found at -7.6 eV energy state and
otherwise the density of state is lower for NC Psedopotential.
The band energy and total energy is respectively 1.8845 eV
and -18.69818 Ry.
The results are summarized in the table-1, for the different
psedopotentials the band gap, Fermi energy and the total
energy are varied. So we can say that the psedopotentials are
strongly dependent with the electronic properties of the 2D-
SiC.

TABLE I. THE EFFECT OF DIFFERENT PSEUDOPOTENTIALS ON

ELECTRONIC PROPERTIES OF 2D-SIC.

Pseudopotential Band Fermi Energy Total Energy

types Gap(eV) (eV) (Ry)

Fig. 4. Density of State (DOS) for 2D-SiC using Ultasoft Pseudopotential

Ultrasoft 2.42 1.9591 -20.57135
PAW 2.38 1.8679 -62.05030

NC 2.32 1.8845 -18.69818

2.38 eV
These simulations have been performed for single layer
unit cell of 2D-SiC where the numbers of atoms were 2 and
types of atoms were 2. Here kinetic energy cut off 30 Ry and
the charge density cut-off 200 Ry have been used. The first
Brillouin zone is sampled with a 4× 4 × 1 Monkhorst-Pack
grid for single-layer systems.

Fig. 5. Band Structure of 2D-SiC using PAW Pseudopotential.

 density of state shown here by varying different
pseudopotential Ultrasoft, PAW and NC respectively and the
band gap are almost 2.42,2.38 and 2.32 eV. So we can say that
the electronic behaviors in the 2D-SiC are strongly depended
on the pseudopotentials.
2.32 eV
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Fig. 8. Density of State (DOS) for 2D-SiC using Norm Conserving (NC) pp. 2131 -2135, 2013
Pseudopotential..

V. CONCLUSION
The electronic characteristics of 2D-SiC single layer have
been studied here. The dependence of the electronic behaviors
of 2D-SiC on the particular pseudopotentials has been
investigated in this work. We showed that the various
branches of the curve at the special k-points depended greatly
on the pseudopotential. The electronic band structure and