Materials Today Communications 25 (2020) 101549

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Materials Today Communications

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The influence of the Cu doping position on GaAs: First-principles T

calculations
Deming Maa,*, Junni Chenga,b, Jinlong Zhanga, Yanyan Caoa, Enling Lia
a
Department of Applied Physics, Xian University of Technology, Xian, 710054, China
b
Department of Energy Engineering, Yulin University, Yulin, 719000, China

A R T I C LE I N FO A B S T R A C T

Keywords: The structural, electronic, and optical properties of GaAs doped with two Cu atoms at different depths was
First-principles calculations studied using first-principles calculations based on the HSE hybrid density functional theory. The optical
Cu-doped GaAs properties, including the complex dielectric function, optical refractive index, extinction coefficient, and ab-
Electronic structure sorption coefficient were computed for radiation with an energy of up to 6.7 eV. The results show that the
Optical properties
characteristics of the GaAs system change when the Cu atoms are doped at different depths. When the two Cu
atoms are placed 5.653 Å or 2.827 Å from the surface of the GaAs crystal, it exhibits typical semi-metallic
properties. However, the Cu doping depth has little effect on the band structure and properties of the materials.
When Cu atoms are doped onto the GaAs surface, the material shows the band structure characteristics of a metal
conductor. The linear optical behavior of the GaAs system, which corresponds to its electronic structure, also
varies depending on the doping position. The contribution of Cu-3d orbital electrons to the material properties
varies with the doping position. In addition, copper atoms doped at a greater depth have a greater influence on
the absorption wavelength and intensity of the material.

1. Introduction functional theory to study the optoelectronic and magnetic properties

Due to its excellent photoelectric properties and broad application
prospects, the III–V compound semiconductor material GaAs has at-
tracted extensive attention. GaAs is one of the most widely used and
important semiconductor materials, and accordingly, has one of the
largest production volumes [1,2]. GaAs has been applied in ultra-high-
speed devices and at the circuit level due to its wide direct band gap,
high electron mobility, and excellent heat and radiation resistance. In
the semiconductor manufacturing industry, impurities are added to
intrinsic semiconductor materials to make devices. This doping de-
termines the free carrier concentration of the semiconductors, and is
thus an important method of controlling the semiconductor character-
istics [3–7].
Dilute magnetic semiconductors are compounds prepared by doping
transition-metal atoms into GaAs; these materials have attracted sig-
nificant research interest, as they show both semiconductor and ferro-
magnetic properties [8–13]. Ma et al. [14] studied the photoelectric
properties of InxGa1-xAs using first-principles calculations, and showed
that the In content affects the properties of this material in a crystal-
orientation-dependent manner, and caused the crystal to gradually
exhibit noticeable anisotropy. In 2015, Chai et al. [15] used density
of Cr-doped GaAs materials. The results showed that GaAs doped with
Cr exhibits typical semi-metallic properties; the chromium forms deep
energy levels in the forbidden band that reduce the energy gap and
increase the static dielectric constant, resulting in a red-shift of the
absorption edge. Deng et al. [16] conducted a density functional theory
study of the properties of Cu-doped GaAs to investigate the changes in
its photoelectric properties at different impurity concentrations. The
electrical and optical properties of GaAs doped with various contents of
Cu atoms were studied. However, they did not consider the fact that
doping the atoms into different locations in the crystal may result in
different material properties.
In this study, the doping ratio of Cu is constant, based on the first-
principles method of density functional theory, we examine the influ-
ence of the doping position on the optical and electrical properties of
GaAs using a fixed concentration of the impurity Cu. The influence of
the Cu doping position on the band structure and material properties is
studied, and the relative distribution of electrons in different energy
levels is analyzed by density of states. Meanwhile, the influence of the
Cu doping position on optical properties, including complex dielectric
function, optical refractive index, extinction coefficient and absorption
coefficient, are discussed. The results of this study should provide

⁎
Corresponding author.
E-mail address: xautmdm@163.com (D. Ma).

https://doi.org/10.1016/j.mtcomm.2020.101549
Received 26 May 2020; Received in revised form 2 August 2020; Accepted 7 August 2020
Available online 19 August 2020
2352-4928/ © 2020 Elsevier Ltd. All rights reserved.
D. Ma, et al. Materials Today Communications 25 (2020) 101549

Fig. 1. Supercell structure models containing two Cu atoms in different positions. (a) d =5.653 Å, (b) d =2.827 Å, and (c) d =0.0 Å.

guidance for improving the optical and electrical properties of GaAs ε (ω) = ε1 (ω) + iε2 (ω) (2)
devices.
where ε1 (ω) and ε2 (ω) are the real and imaginary parts of the dielectric
2. Model principle and fabrication function, and ω is the photon frequency. As can be seen from Eq. (2),
the complex dielectric function is dependent on the photon frequency.
For this study, the sphalerite structure of GaAs was selected, and 2 When GaAs is doped with a transition metal, the real and imaginary
× 2×2 supercell structures were used in the calculations. Fig. 1 depicts parts of the optical dielectric function change with the frequency of the
the three models of Cu-doped GaAs. In each of these models, two Ga incident photon, which allows the degeneracy of the three crystal di-
atoms were replaced with Cu atoms. The distance between the two Cu rections to be determined.
atoms was the same in all models (3.997 Å), but the distance d between The frequency and dielectric constant can be obtained from the
the Cu atoms and the surface of the GaAs crystal was set to 2.827 Å, Lyddane–Sachs–Teller relationship [17]:
5.653 Å, or 0.0 Å.
ωT2 ε
The band structure of a crystal can reflect the degeneracy of its ≪ ∞
energy levels and the electron energy levels, as well as its conduction ωL2 εδ (3)
behavior. Doping transition metal atoms into a semiconductor typically
where ωT is the long optical transverse wave frequency, ω L is the long
induces major changes in its electronic structure and band gap prop-
optical longitudinal wave frequency, ε∞ is the optical frequency di-
erties; these changes can be observed directly in the band structure
electric coefficient, and εδ is the static dielectric coefficient. It can be
diagram.
seen from Eq. (3) that different distributions of electrons in different
The semi-metallic gap Eg can be expressed as [17]:
crystal directions will change the interaction forces between atoms,
Eg = Min (Ec , Ev ) (1) which in turn will result in different optical frequencies and static di-
electric coefficients along the different crystal directions.
where Ec and Ev are the absolute values of the energy difference be-
The extinction coefficient k (ω) , refractive index n (ω) , and absorp-
tween the Fermi level and the bottom of the conduction band or top of
tion coefficient α (ω) can be calculated from the real ε1 (ω) and ima-
valence band, respectively, in a few spin band structures. The Eg value
ginary ε2 (ω) parts of the complex dielectric function [19]:
can quantitatively describe the properties of semi-metallic materials. If
Eg is 0, it is a general ferromagnetic material; if Eg > 0, it is a semi- 1
2 2 2
metallic material. ⎡ ε1 + ε2 + ε1 ⎤
n (ω) = ⎢ ⎥
The linear optical properties can be obtained from the frequency- 2
⎣ ⎦ (4)
dependent complex dielectric function ε (ω) [18]:

2
D. Ma, et al.
1
2 2 2 levels in the forbidden band of GaAs, bridging the conduction and va-
⎡ ε1 + ε2 − ε1 ⎤
k (ω) = ⎢ ⎥ lence bands and completely eliminating the band gap, and thus the
2 (5)
⎣ ⎦
1
2 2 2 respond to the new impurity peaks in the electron density diagram of
⎡ ε1 + ε2 − ε1 ⎤
α (ω) = 2 ω⎢ ⎥ the partial wave states. The surface doping causes the conduction band
2 (6)
⎣ ⎦
The dielectric constant ε (ω) is a complex number; the real part ε1 (ω)
represents the permittivity, while the imaginary part ε2 (ω) represents
the loss, which is related to the conductivity. A larger imaginary part
corresponds to greater conductivity and worse insulation performance.
The light absorption information can be obtained from the imaginary
part.
All calculations employed the HSE hybrid density functional de-
veloped by Heyd, Scuseria, and Ernzerhof, with the projector aug-
mented wave (PAW) as implemented in the Vienna Ab Initio Simulation
Package (VASP). A screening parameter of 0.2 Å−1 and a mixture of the
Hartree–Fock exchange (28) with the generalized gradient approx-
imation (GGA) of the Perdew–Burke–Ernzerhof (PBE) exchange (72 %)
was used for the HSE06 functional in order to reproduce the experi-
mental band gap of pristine GaAs. A cutoff of 400 eV was chosen for the
plane-wave basis set. A 2 × 2×2 k-mesh within a -centered symmetry-
reduced Monkhorst–Pack scheme with a Gaussian smearing of 0.02 eV
was applied in the Brillouin-zone integrations to calculate the total
energies. The valence electronic configurations for gallium, arsenic, and
copper are [Ga] 3d104s24p1, [As] 4s24p3, and [Cu] 3d104s1, respec-
tively. Optical properties were calculated using frequency-dependent
dielectric response theory including local field effects in the random-
phase-approximation (RPA) with a Gaussian smearing of 0.01 eV. Post-
processing of the VASP-calculated data was performed using the
VASPKIT code.
3. Experiment and result analysis
Fig. 2(a) and (b) show the spin electron band structures of the
systems in which Cu atoms were doped below the surface of the crystal
(d =5.653 Å, 2.827 Å). Compared to the band structure of intrinsic
GaAs, the valence band rise and cross the Fermi level, a small number of
electrons are present at the Fermi level, and the conduction band falls
closer to the Fermi level. Impurity levels are present at the top of the
valence band and the bottom of the conduction band, but the top of the
valence band and the bottom of the conduction band are still located
below and above the Fermi level, respectively, which means that the
doped samples have a direct band gap structure. The band gaps of the
two doped systems are 0.34 eV and 0.31 eV. These values are similar to
those of the system with a 6.25 % doping ratio in Ref [16], which in-
dicates that the Cu doping position has little effect on the band struc-
ture and properties of the materials. The degree of energy band bending
is approximately the same in the two systems. The reduced band gap
width means that less excitation energy is required for transitions from
the valence band to the conduction band; thus, the material can absorb
longer wavelength light to produce a photoelectric effect. In addition,
the additional impurity energy levels enable electrons to ascend from
the valence band through the impurity bands to the conduction band in
a stepwise manner via the absorption of lower-energy photons. This
multistep transition is conducive to light absorption, and increases the
conductivity of the materials.
The band structure and partial density of states for surface-doped
GaAs are shown in Fig. 2(c). Doping the Cu atoms on the surface gen-
erated a number of disordered impurity energy levels and defect energy
Fig. 2. Band structures of GaAs doped with two Cu atoms at depths of (a) 5.653
Å or (b) 2.827 Å. (c) Band structure and partial density of states for GaAs with
two Cu atoms doped on its (001) surface.
3
Materials Today Communications 25 (2020) 101549
semiconductor characteristics. This band structure is very similar to the
energy band structure of metal conductors. These impurity levels cor-
to move downward and the valence band to move upward such that the
two bands intersect. The corresponding electron density of states is also
continuous near the Fermi level. More electronic energy states are in-
troduced into the forbidden band, which makes the electronic transition
easier and improves the recombination rate of carriers; this electronic
structure is somewhat similar to that of metal conductors. There are two
possible reasons for this result. The first is that the existence of impurity
atoms might disturb the potential field generated by the perfectly
periodic arrangement of the atoms in pristine GaAs, allowing the for-
mation of bands in the forbidden band and changing the conductivity
properties of the material. The second is related to the fact that the
(001) surface was terminated by adding a 10 Å vacuum layer. At the
surface of a semiconductor, the ideal periodic lattice is interrupted and
hanging bonds are generated, which result in electronic states in the
forbidden band. The materials in practical semiconductor devices
cannot be infinite, and surface effects thus have a significant impact on
their characteristics. In fact, the characteristics of many semiconductor
devices are determined by surface effects rather than the internal effects
of the semiconductors [20].
Fig. 3(a) and (b) are diagrams of the total density of the spin-up and
spin-down state electrons and the density of the partial wave states for d
= 2.827 or 5.653 Å models. The distributions of the spin-up and spin-
down electrons are clearly symmetrical about the Fermi plane, which
means that the double-exchange mechanism of the electron orbitals
results in electron spins distributed on both sides of the Fermi plane. At
the same time, Fig. 3 shows that the distribution of electrons at the
Fermi level is discontinuous, which demonstrates that the corre-
sponding band structure has a band gap and exhibits semiconductor
properties; this result is in agreement with the theoretical analysis of
the band structure. The low density of Cu-3d orbital and As-4p orbital
electronic states near the Fermi level arises from the impurity levels
resulting from the introduction of Cu, which induces electron transition
corresponding to the hybridization of the Cu-3d and As-4p orbitals. The
region to the left of the Fermi level mainly contains As-4p and Ga-4 s
electrons from -6.7 to -4.2 eV, along with a small amount of As-4 s and
Ga-4p orbital electrons. To the right of the Fermi level, the region from
1.48 eV to 5.2 eV is composed of As-4p, Ga-4 s, and Ga-4p orbital
electrons. Localized Ga-4 s and Ga-4p states are formed at 2.71 and 4.68
eV, respectively
Because the surface-doped GaAs exhibited metal characteristics, we
studied the influence of the Cu atom doping positions on the optical
properties of the GaAs materials with d = 5.653 Å and d =2.827 Å.
We calculated the complex dielectric functions for the GaAs models
into which two Cu atoms were doped at different depths; the results are
shown in Fig. 4. The real parts of the dielectric functions are shown in
Fig. 4(a) and (c). For the d =5.653 Å model, the energy of the real part
was zero, and the static permittivity was very large. The characteristic
curves of the [010] and [001] directions coincided, while that of the
[100] direction deviated from the [010] and [001] curves at energies
than 0.9 eV. The curves of the other three crystal orientations are de-
generated. For the d =2.827 Å system, the real parts of the complex
dielectric function were almost the same for the three crystal orienta-
tions. The imaginary parts of the dielectric functions of the two doped
systems are shown in Fig. 4(b) and (d). The absorption edges of both
materials were close to 0 eV. In the d = 5.653 Å system, the absorption
maxima of the [010] and [001] curves were located at 0.15 eV; the light
absorption in the [100] crystal direction was very weak in comparison.
For the d = 2.827 Å system, the imaginary parts of the complex di-
electric function were almost the same for all three crystal directions.
The absorption maxima were located at 0.31 eV; however, the intensity
D. Ma, et al.
Fig. 3. Total and partial densities of states of GaAs doped with two Cu atoms.
(a) d = 5.653 Å (b) d = 2.827 Å.
of these maxima was even lower than that observed for the [100]
crystal direction in the d = 5.653 Å system.
The different complex dielectric functions of the two systems de-
monstrated that doping GaAs with two Cu atoms at different depths
(2.827 Å and 5.653 Å) relative to the (001) surface (but with the same
distance between the two Cu atoms) resulted in materials with different
linear optical behavior. In turn, this different behavior corresponded to
the changes in their electronic structures; in particular, the doping
position affected the contribution of the Cu-3d orbital electrons to the
materials. With increasing doping depth, the light absorption intensity
of the material increases.
As shown in Fig. 5, the absorption coefficient and refractive index of
Ga30Cu2As32 (d =5.653 Å, 2.827 Å) depend on the photon energy. For
the d =5.653 Å model (Fig. 5(a)), the absorption coefficients in the
[010] and [001] directions show basically the same behavior with in-
creasing photon energy, with strong absorption between 0.5 eV and
17.5 eV and a maximum of 1.78 at 0.68 eV. The absorption in the [100]
direction ranges from 3 to 15 eV, and the absorption coefficient in the
energy range 0.2–17.8 eV is lower than in the other two crystal direc-
tions. For the d =2.827 Å system (Fig. 5(c)), the absorption coefficient
is isotropic in all three crystal directions, and shows a similar trend to
that of the [100] crystal direction in the d =5.653 Å system.
4
Materials Today Communications 25 (2020) 101549
Fig. 4. (a) and (c) Real and (b) and (d) imaginary parts of the dielectric function
of GaAs doped with two Cu atoms: (a) and (b) d =5.653 Å; (c) and (d) d
=2.827 Å.
Fig. 5(b) and (d) show the relationship between the refractive index
and the photon energy. For the d =5.653 Å system, the refractive index
curve of the [100] direction is different from that of the [010] and
[001] directions in the energy range 0–0.6 eV. The static refractive
indices at an energy of 0 eV are 14.5, 60.5, and 60.5 respectively. In the
d =2.827 Å system, the refractive index–photon energy curves are
nearly identical for all three crystal directions. The static refractive
index is 14.8; this value is very similar to that of the [100] direction in
the d =5.653 Å system.
The differences in the absorption coefficient and refractive index
curves of the systems demonstrated that when the Cu atoms were doped
at different distances (2.827 Å and 5.653 Å) from the GaAs(001) sur-
face, the behavior of the resulting materials was the same in the [010]
and [001] directions, but different in the [100] direction. This means
that the distance between the doped atoms is the same, showing dif-
ferent properties, which is related to the distance to GaAs(001) surface.
As shown in Fig. 6, the energy loss, reflectivity, and extinction
coefficient of Ga30Cu2As32 (d =5.653 Å, 2.827 Å) also depend on the
photon energy. Similarly to in the cases of the dielectric function and
absorption coefficient shown above, the range and maxima of the en-
ergy loss spectra for the d =5.653 Å system (Fig. 6(a)) are the same in
the [010] and [001] directions, but differ in the [100] direction. In the
[100] direction, the maximum energy loss is 14.8 at 14.5 eV, while in
the [010] and [001] directions, the maximum is 72.5 at 17.4 eV. For the
d =2.827 Å system, the energy loss spectra are the same in all
D. Ma, et al.
Fig. 5. (a) and (c) Absorption coefficient α (ω) and (b) and (d) refractive index
n (ω) : (a) and (b) d =5.653 Å; (c) and (d) d =2.827 Å.
directions (Fig. 6(b)), but the energy loss intensity is relatively small.
The energy loss value for pristine GaAs has been experimentally de-
termined to be 16.8 [19]; thus, deep doping of Cu atoms strongly affects
the absorption wavelength and intensity of the material, especially in
the [010] and [001] directions.
The static reflectance of the two systems can be obtained from
Fig. 6(c) and (d). The static reflectance of the d =5.653 Å system in the
[010] and [001] directions is 0.92. This value is very different than that
of the d = 2.827 Å system, which has a static reflectance of 0.78 in all
three directions. However, the static reflectance of the d =5.653 Å
system in the [100] direction is similar to that of the d = 2.827 Å
system at 0.76. Therefore, the reflectance of the systems changed with
increasing Cu doping depth. The extinction coefficient describes the
attenuation of electromagnetic waves within a material. Fig. 6(e) and
(f) show the extinction coefficients of the two systems in the different
crystal directions. Both systems show maximum attenuation at ap-
proximately 0.5 eV; the peaks of the d = 5.653 Å system in the [010]
and [001] directions were much more intense than the others, and the
light attenuation is relatively strong. This was mainly due to the im-
purity absorption resulting from Cu atom doping in the forbidden band.
5
Materials Today Communications 25 (2020) 101549
Fig. 6. (a) and (b) Energy loss spectrum, (c) and (d) reflectivity, and (e) and (f)
extinction coefficient as a function of the photon energy: (a), (c), and (e) d
=5.653 Å, (b), (d), and (f) d =2.827 Å.
4. Conclusions
In this paper, HSE mixed density functional theory was used to
study the structure and electrical and optical properties of GaAs doped
with Cu atoms at different positions in detail; the Cu impurity con-
centration was kept constant at 6.25%. The results show that the GaAs
system had different characteristics when the Cu atoms are doped into
different positions. When the distance between the two Cu atoms and
the GaAs(001) surface was 5.653 Å or 2.827 Å, the system showed
typical semi-metallic properties. However, when the Cu atoms were
doped onto the GaAs(001) surface, the material showed a band struc-
ture characteristic of a metal conductor. Meanwhile, the Cu doping
position had little effect on the energy band structure or properties of
the material in the d = 5.653 Å and 2.827 Å systems. In contrast, the
linear optical behavior of the GaAs system differed significantly de-
pending on the Cu doping position, which corresponded to the changes
in their electronic structure, i.e., the different contribution of the Cu-3d
orbital electrons to the material. With increasing doping depth, the
D. Ma, et al.
absorption intensity of the material toward light increased.
Declaration of Competing Interest
The authors report no declarations of interest.
Acknowledgments
This research was supported by the National Natural Science
Foundation of China (Grant No. 51877177), and the Industrial Key
Project Foundation of Shaanxi Province of China (Grant No. 2019GY-
208).
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