Optical properties of Ga-doped silicene and as-doped silicene: First principle

calculations
Mauludi Ariesto Pamungkas, Dessy Anggraeni Setyowati, and Abdurrouf

Citation: AIP Conference Proceedings 2021, 050014 (2018); doi: 10.1063/1.5062764

View online: https://doi.org/10.1063/1.5062764
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Published by the American Institute of Physics
 Optical Properties of Ga-doped Silicene and As-Doped
Silicene: First Principle Calculations
Mauludi Ariesto Pamungkas1,a), Dessy Anggraeni Setyowati1 and Abdurrouf1
1Department of Physics, Faculty of Mathematics and Natural Sciences, Brawijaya University, Malang, East
Java, Indonesia

a)
Coresponding author: m_ariesto@ub.ac.id
Abstract. The emergence of two dimensional materials was triggered by the discovery of graphene, carbon atoms with
honey comb structure. Silicene, the silicon analogue of graphene, is expected to be more compatible with electronic
industries, which are currently still dominated by silicon. In order to be more flexible in application, functionalization of
silicene is necessary. Ga atoms from group III and As atoms from group V of the periodic table may play the roles of
donor and acceptor dopant on silicene which consists of Si atoms from group IV. We have performed density functional
theory calculations with a generalized gradient approximation to investigate the effects of a Ga atom and an Al atom on
the optical properties of silicene. Optical properties investigated include refraction, reflection, and absorption. Doping of
gallium, arsenic, and gallium arsenic decrease the value of the linear optical properties.

Keywords: Arsenic, DFT, gallium, optical properties, silicene.

INTRODUCTION
Silicene is a two-dimensional (2D) form of silicon that has a honeycomb structure (honeycomb).1 The
stability and nature of silicene are similar to its predecessor, graphene, the world’s first 2D material. Even
though they are the same in crystal structure, silicene forms sp3 bonds, while graphene tends to form sp2 bonds.2
Their lack of a band gap will limit their applications. Fortunately, strain, chemical functionalization, or the
application of an external electrical field can open their band gap. Silicene is more compatible than graphene
with the current silicon-based electronic technology.
The effects of doping of P and Al atoms on the optical properties of silicene were investigated in 2015 using
kinked silicene nanosheets.3 It has been observed that the use of replacement atoms for boron, nitride,
aluminum, and phosphorus in sp3 bonds is more reactive than sp2 bonds. Gallium and arsenic dopants play an
important role in the development of semiconductors. Gallium atoms have three valence electrons, often used
for doping in p-type semiconductors where the majority of the charge carriers are holes, while arsenic atoms
have five valence electrons, often used for doping in n-type semiconductors. Gallium arsenic (GaAs) is the most
important optoelectronic device as it forms the basis for electronic devices. In addition, gallium arsenic also has
the same lattice constant.4 Gallium arsenic is a binary semiconductor formed by combining Group III elements
(boron, aluminum, gallium) and V (nitride, phosphate, arsenic). This binary semiconductor is used to make
photon and source detectors (light and laser diodes).5

METHODS
All calculations presented in this work were carried out using density functional theory (DFT) methods as
implemented in the ABINIT software6 with the generalized gradient approximation (GGA) proposed by Perdew,
Burke & Ernzerhof (PBE).7 The electronic wave functions were expanded in a plane-wave basis set using a
kinetic energy cutoff of 544 eV. The first Brillouin zone is sampled using a Monkhorst-pack grid8 corresponding
to 4 × 4 × 1 k-point mesh for the geometry optimizations.
In order to model a two dimensional material in periodic boundary conditions, a vacuum is created for the z-
axis. After testing several distances, it was proved that at a distance of 15 Angstrom there is no interaction
between the electrons (see Fig. 1.c) on the z-axis.

The 8th Annual Basic Science International Conference

AIP Conf. Proc. 2021, 050014-1–050014-8; https://doi.org/10.1063/1.5062764
Published by AIP Publishing. 978-0-7354-1739-7/$30.00

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FIGURE 1. (a) Elective supercell (b) and supercell 2x2 unit cell (C), around the z-axis of the cell 15 angstroms.

Gallium (Ga) / arsenic (A) adatom was placed at several of the most likely positions:
1. The first dopant atom was located between the two silicon atoms. This position is often called bridge-
site (B-site), see Fig. 2 (a) and 2 (b).
2. In the second doping, the atom is placed in the middle of the hexagonal structure of the silicene. This
position is often referred to as the hollow site (H site), see Fig. 2 (c) and Fig. 2 (d).
3. In the third doping, the atom is placed above a silicon atom. This position is often called Top Site (T
site), see Fig. 2 (e) and Fig. 2 (f).

Each treatment was carried out for doping various atoms responsible for the Ga and As atoms.

a. b.

c. d.

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e. f.

FIGURE 2. Position of Ga/AS adatom at Bridge site (a) and (b) , Hollow site (c) and (d) , Top site (e) and (f) Top.

RESULTS AND DISCUSSION

Fig. 3 shows that the lattice constant of pure silicene calculated in this work is 3.90 angstroms. This agrees
well with the values reported by Mohan et al. (3.85 angstroms)9, Lebegue (3.90 angstroms)10, Kaloni (3.91
angstroms)11, and Feng (3.87 angstroms)12 .

FIGURE 3. Total energy and lattice constant of pristine silicene

We then calculated the refractive index of a material. It consists of a real refractive index and an imaginary
refractive index (coefficient extinction) of pristine silicene.

(a)
(a)

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 (b)

FIGURE 4. Refractive index of pure silicene (a) real and (b) imaginary.

In Fig. 4 (a), the refractive index of silicon starts at 1.24, then the refractive index in the energy range from
0.01 eV to 6.20 eV increases and has a maximum value of 2.78 at 6.20 eV. The refractive index of Fig. 4 (b)
increases in the energy range from 0.01 eV to 6.48 eV. The maximum refractive index is 1.83 with an energy of
6.48 eV.

FIGURE 5. Reflection Coefficient of Pure Silicene.

Fig. 5 shows the relation between the energy (on the x-axis) and the reflection coefficient (on the y-axis).
The highest value of the reflection coefficient is 0.49 at an energy of 6.93 eV, indicating that this value provides
an effective reflection coefficient for pure silicene.

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 FIGURE 6. The absorption coefficient of pure silicene.

In the energy range of 5.00 eV to 6.48 eV, there was a significant increase with an absorption coefficient
value of 0.01 to 0.12. This increase indicates that at the energy limit from 5.00 eV to 6.48 eV, the absorption
coefficient increases in pure silicon (Fig. 6).

TABLE 1. Formation energy of three posible sites of Ga-doped silicene.

Position Formation Energy

Ga B-site -0.523

Ga H-site -0.597

Ga T-site -0.498

TABLE 2. Formation energy of three posible sites of As-doped silicene.

Position Formation Energy

As B-site
-0.645
As H-site
-0.745
As T-site
-0.613

As depicted by Tables 1 and 2, both the Ga adatom and As prefer to stay at the H-site. Therefore, for optical
properties, Ga-doped silicene and As-doped silicene will focus on those two most stable sites.
The maximum value of the real refractive index in Fig. 7 (a) is 1.61, at an energy of 4.12 eV. Compared to
pure silicene with a maximum refractive index of 2.76, the Ga-doped silicene refractive index decreases. The
imaginary maximum refractive index at 1.17 occurs at an energy of 8.15 eV. The value of the imaginary
refractive index slightly declined when compared to that of pristine silicene, which is 1.83. The maximum value
of the imaginary refractive index indicates that the absorption is greater.

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 (a) (b)
FIGURE 7. a) Real part and b) Imaginary part of refractive index of Ga-doped silicene.

The reflection coefficient of silicene doped with the hollow position of the gallium atom (Ga) in Fig. 8 has a
maximum value of 0.21 at an energy of about 6.09, lower than the maximum value of the pure silicene
reflection coefficient of 0.49 at 6.93eV.

FIGURE 8. Coefficient reflection of Ga-Silicene.

Fig. 9 shows that the maximum absorption coefficient is 0.06, at 5.60 eV, while the maximum absorption
coefficient of pure silicon is 0.12.

FIGURE 9. Coefficient absorption of Ga-Silicene.

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 The value of the real refractive index, as shown in Fig. 10 (a), is 1.89 at an energy of 2.86 eV. In comparison
with the real refractive index of pure silicene of 2.76, the value decreased. The maximum value of the refractive
index, Fig. 10 (b), is 1.11 with an energy of 5.96 eV.

(a) (b)
FIGURE 10. Refractive indexs of As-doped Silicene.

Fig. 11 shows the maximum value of the pure silicene reflection coefficient with an arsenic (As) hollow
position of 0.15 with an energy of 2.98 eV. The value of the coefficient of reflection of silicene doped with
arsenic at this hollow position is less than its value for pure silicene, which is 0.49.

FIGURE 11. Coefficient reflection of As-doped silicene.

In Fig. 12, the maximum absorption coefficient is 0.04 at an energy of 6.56 eV, while the maximum
absorption coefficient in pure silicene is 0.12. This is a decrease in the absorption coefficient when silicene is
doped with arsenic in the hollow position.

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 FIGURE 12. Coefficient absorption of As-doped silicene.

The linear optical properties of silicene change when doped with Ga atoms or As atoms. Ga adatoms and As
adatoms shift the refractive index.

CONCLUSION

Hollow site is the most favorable Ga and As adatom in silicene. By adding Ga and As adatoms, the locations
of the peaks of the refractive index, coefficient of reflection, and absorption coefficient shift to a lower energy.
The shift in the refractive index from using As adatoms is larger than that from Ga adatoms. The same also
holds for the coefficients of reflection and absorption.

ACKNOWLEDGMENT

The authors thank to Brawijaya University for the support.

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