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A DFT Investigation on Structural and Electronic Properties of Pure and Sr-Doped Wurtzite ZnO
Amaregn Kassaye1, and Kenate Nemera2
1)
Department of Physics, Hossana College of Teacher Education, P.O.Box 94, Hossana, Ethiopia
2)
Department of Physics, Addis Ababa University, P.O.Box 1176, Addis Ababa, Ethiopia

The aim of this study was to investigate structural and electronic properties of pure and
Strontium-doped wurtzite ZnO using first principles density functional calculations (DFT). The
first principle calculation is a computational method to study the electronic structure of materials.
The self-consistent calculation was done using Generalized Gradient Approximation (GGA) with
BLYP functional implemented on Quantum ESPRESSO package to generate the band structure
and density of states of the materials taken under consideration. The Strontium doping caused the
increase in lattice volume and slight distortions at the unit cell parameters in a wurtzite structure.
This doping process increased the band-gap energy (Eg) at low percentage 25% (Eg = 1.55eV)
and 50% (Eg = 2.33eV) with indirect band-gap and direct band gap at high percentages 75% (E g
= 2.38eV) and 100% (Eg = 3.368eV), which we call it wide direct band gap. The lattice
parameters obtained at the level of GGA–BLYP approach was found to be (a = b =
3.412Ao , and c = 5.205Ao ) in good agreement with either previously reported theoretical or
experimental work. The calculated band-gap of the pure wurtzite ZnO is found to be 0.935eV.
This is a new result because in our knowledge nobody has been work in wurtzite ZnO used the
exchange correlation BLYP functional based on DFT. Compared with experimental value
(3.37eV), the calculated band-gap was much smaller because of the well-known conduction
band, but the result did not affect the accuracy of the comparison of the related properties of the
crystals. The results obtained can be used as a basis for more in depth calculations, which may
include calculating the optical properties with additional dopant that can be used on optical and
photo-catalytic applications.
Key words: BLYP, DFT, Dopant, Quantum-ESPRESSO, ZnO
1. INTRODUCTION cubic rock salt (or Rochelle salt) (B1)
depending on the applied pressure [2, 25].
Novel electronic materials are needed to
satisfy the requirements of modern devices 1.1. Wurtzite Structure of ZnO
such as flexible electronics, advanced
displays and solar cell or photo voltage Wurtizte ZnO crystal structure is the most
systems. ZnO is one of the potential stable state with lattice parameters a=b
candidates in several technological ~3.249Å and c ~5.206 Å, in the ratio of
applications such as optoelectronic, optical c/a=1.633 and belongs to the space group of
4
waveguides, acoustoptic media, conductive 𝐶6𝑣 or 𝑃63 𝑚𝑐 [13]. The Zn atoms are
gas sensors, transparent conductive tetrahedrally coordinated with four O atoms,
electrodes, varistors, solar cells, and where the Zn d-electrons hybridize with the
photo-catalyst [2] due to its high exciton O p-electrons. Often, the first-principles
binding energy (60 meV) and its wide calculation based on density functional
band gap (∼3.37eV) [18]. The crystal theory (DFT) is used to evaluate the different
structures shared by ZnO are hexagonal properties of pure and doped ZnO. Several
wurtzite (B4), cubic zinc-blende (B3) and works have employed DFT with Generalized

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Gradient Approximation (GGA) PBE, LDA
and other exchange-correlation functions
[17, 18]. Not too much work has been
investigated Sr doped ZnO. Mahmood et al
employed the PBE exchange–correlation
function parameters in GGA to study the
electronic structure and optical properties of
the pure and Sr–doped ZnO; they find out
that the Sr doping significantly affects the
electronic band gap, the band gap was
observed to increase with increasing Sr
content [18]. In the unit of hexagonal
wurtzite, each anion is surrounded by four
cations at the corners of a tetrahedron, and
vice versa in figure 1.1. This tetrahedral
coordination is of the typical sp3 covalent
bonding nature, but the band of Zn-O also
has a substantial ionic character, thus ZnO
lies on the borderline between being
classified as a covalent and ionic
compound with an ionicity of ƒ i = 0.616 on
the Phillips ionicity scale [4, 11].
Fig: 1.1: The wurtzite lattice of ZnO:
small circles represent zinc atoms,
whereas large circles depict oxygen
atoms. The tetrahedral coordination of Zn–
O is shown [2], It has a polar hexagonal axis,
the c-axis, chosen to be parallel to z.
1.2. Birch-Murnaghan Equation of State
The total energy of a system varies with
their structure. A cubic crystal with a single
lattice parameter, for example, cubic zinc-
blende changing the lattice parameter
changes the volume of the unit cell, and the
volume that minimizes the total energy gives
the equilibrium volume, and also, the lattice
parameter [23]. When the crystal is not at
equilibrium, a pressure is exerted on the cell
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which can lead to expansions or
compressions. The bulk modulus, Bo is a
measure of a substances resistance to
uniform compression, and is defined as the
ratio of the infinitesimal pressure increase to
the resulting decrease in volume [19]. In
order to find optimized structures for further
calculations and check the reliability of
computational methods, the total energies as
a function of volume around the
experimental volume were calculated for
wurtzite ZnO. At each volume, the cell shape
and atom positions were allowed to relax
while the cell volume was maintained
constant. According to the 3rd order Birch-
Murnaghan equation of state the relation
between the volume and the corresponding
energies is given by:
Where: 𝑉𝑜 and 𝐸𝑜 are equilibrium volume
and energy respectively. 𝐵𝑜 and 𝐵𝑜′ are bulk
modulus at zero pressure and its pressure
derivative at the equilibrium volume given
𝑉𝑑2 𝐸𝑡𝑜𝑡 𝜕𝐵
by: 𝐵𝑜 = and 𝐵𝑜′ = (𝜕𝑃 ) .The
𝑑𝑉 2 𝑇
structure of equation 1.1 implies that 𝐸(𝑉)
reaches its minimal value if 𝑉𝑜 = 𝑉.
1.3. Electronic Properties of ZnO
A very important property of any given
semiconductor is its band structure, because
many important properties such as the band
gap, effective electron and hole masses are
derived from it. ZnO is considered most
suitable semiconductor among all its family
members for ultraviolet lasing at room
temperature, device application as well as
possibilities to engineer the band gap, for
this reason a clear understanding of the band
structure is important to explain the electrical
properties and many other phenomena

because it determines the relationship
between the energy and the momentum of
the carrier [12].
Several theoretical approaches of varying
degrees of complexity have been employed
to calculate the band structure of ZnO for its
wurtzite. Besides, a number of experimental
data have been published regarding the band
structure of the electronic states of ZnO, X-
ray- or UV reflection/absorption or emission
techniques have conventionally been used to
measure the electronic core levels in solids
[6]. Electronic properties of ZnO are a direct
wide band-gap semiconductor of the II-VI
semiconductor group, high electron mobility,
high thermal conductivity, good
transparency; in addition, this material is
known to be the brightest emitter among
available wide-gap semiconductors, even at
room temperature, because of its large
exciton binding energy [7]. The electrical
conductivity and the doping effects on ZnO
are described in section 1.4.
1.4. Electrical Conductivity and Doping of
ZnO
In the recent years, much attention has
been focused on wide band gap
semiconductors materials because of their
excellent potential for blue light emitting
devices, short-wavelength laser diodes and
detectors in UV-blue spectral region. As
wide band gap ZnO is gaining much
importance for the possible application due
to the capability of ultraviolet lasing at room
temperature and possibilities to engineer the
band gap. In order to attain the potential
offered by ZnO, both high-quality n-and p-
type ZnO are essential. Doping means
intentionally introducing impurities into an
extremely pure semiconductor [21]. Doping
acts as a significant route to change the
microstructures and practical performance of
ZnO. Doping of ZnO with transition metals
has several applications. ZnO doped with
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strontium creates quasi-stable energy states
within the band-gap (surface defects),
thereby affecting its morphology and the
electronic properties. Strontium ions act as
the trapping or recombination centers for
electrons and holes. Increased electron
trapping due to higher defect sites leads to
enhancement in photo-catalytic efficiency. It
is well known that the doping of
impurities greatly affects the basic
physical properties (e.g., electrical, optical,
and magnetic properties) [10].
Doping of base metal oxide with
various metallic elements, for example,
noble metals, transition metal and metal
oxides, had been proven effective for novel
electrical, mechanical, chemical and
optical properties with reduction in size
as a result of surface and quantum
confinement effects and are of benefit for
developing nano-devices of new generation
with high performance [2]. Indeed, doping
enhances the performance of the nano-device
materials via controlling donor density,
changing electronic properties. The
semiconductors ZnO, ZnSe or GaN are in
general n-type while ZnTe, Cu2O or CuCl
are commonly p-type [3]; the resistivity of
ZnO can be tuned from semi-insulating right
through to semi-metallic by doping [8].
In this study, as the use of ZnO in a wide
range of applications would not be possible
without the doping process, which can be
used to change drastically the material
properties, we used density functional theory
(DFT) calculations under Generalized
Gradient Approximation (GGA) allied to
BLYP exchange correlation functional to
investigate the Sr-doping at 25%, 50%, 75%,
and 100% concentration into bulk wurtzite
ZnO which expected to change the band
structure properties.
2. COMPUTATIONAL DETAILS

2.1. Density Functional Theory
Computer simulation is widely used in
fundamental studies including
thermodynamics, electronics, mechanics and
other researches of native material properties
and provides a guideline for further industry
applications like synthesis and fabrication.
First principle calculations based on DFT has
received lots of attention due to its high
accuracy. Through those simulations, basic
understanding of the structure along with the
electronic properties can be obtained. DFT
methods are among the most widely used ab-
initio (first principle) methods because of
their computational efficiency and good
accuracy [9].
DFT is a computational method used to
calculate the ground state properties of many
body systems. It is an implementation of the
Schrodinger equation with appropriate
approximations that promotes accuracy at
reasonable computational costs. DFT
approaches the difficult-to-solve interacting
electrons problem by mapping it exactly to
the easier-to-solve non-interacting electrons
problem. The computational tractability
comes from using functionals of the electron
density rather than direct calculation of the
wave functions [24].
The electron density is defined as the
integral over the spin coordinates of all
electrons and over all but one of the spatial
variables [22]. It determines the probability
of finding any of the N electrons within
volume element. The DFT is merely a
functional of the electron density, providing
one-electron potential instead of the
uncontrollable complexity of the interactions
between electrons. It is a quantum-
mechanics (QM) method used in chemistry
and physics to calculate the electronic
structure of atoms, molecules and solids. The
density of electrons is used as a physical
variable in the derivation of DFT functionals
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(a rule which associates a function with a
number). Unfortunately, it is very difficult to
obtain the density of an interacting system.
To circumvent this problem the Kohn-Sham
theorem proposes a mapping of the
interacting many-body system onto an
auxiliary Kohn-Sham system of non-
interacting electrons (called a jellium)
moving in an effective Kohn-Sham potential.
The dynamics of these electrons are
governed by choosing the Kohn-Sham
potential such that the non-interacting
electrons have the same density as the
interacting ones.
Generally, the main idea of DFT is to
describe an interacting system of fermions
via its density and not only its many-body
wave function. For N-electrons in a solid
,which obey the Pauli principle and repel
each other via the Coulomb potential, this
means that the basic variable of the system
depends only on the three spatial coordinates
x, y, and z-rather than 3N degrees of
freedom [76]. The DFT calculations have
been carried out by means of QUANTUM-
ESPRESSO (QE). QE is an integrated suite
of Open-Source computer codes for
electronic-structure calculations and
materials modeling at the nano-scale [15]. It
is based on DFT, plane waves, and pseudo-
potentials. It does not aim at providing a
single monolithic code able to perform
several different tasks by specifying different
input data to the same executable.
In this study we focused on the use of
DFT in predicting electronic structure and
structural properties of ZnO-wurtzite
structure. DFT is one of the most versatile
atomic scale tools available for the
investigation of electronic structure
properties in semiconductors and insulators
[14]. The key quantity to calculate is the cut
off energy, K-point, bulk modulus, band
structure, electronic properties, etc.

2.2. Computational Implementation
In this study the SCF cycle has been used
in Quantum Espresso package to determine
the structure and the band gaps of pure and
Sr-doped wurtzite ZnO at different
percentages.
Kohn-Sham DFT calculations were
carried out using the GGA with the BLYP
pseudo-potentials [1] as implemented in
Quantum-espresso package (PWSCF) [9].
Exchange and correlation were treated with
the Becke-Lee- Yang-Parr (BLYP)
functional [16]. The pseudo-potentials are of
the forms, namely, blyp-van_ak.UPF for Zn
and O descried by Vanderbilt ultrasoft
pseudo-potentials and for Sr the pseudo-
potential is blyp-sp-hgh.UPF described by
Goedecker-Hartwigsen-Hutter-Teter [5].
Brillouin-zone integration was carried out
using the Monkhorst-Pack method [20].
Convergence tests found that a cutoff energy
of 30Ry and an 8x8x6 k-point grid are
required to describe wurtzite ZnO. The
wurtzite structure was converged using a
6x6x6 k-point mesh. Structural optimizations
were performed using the conjugate-gradient
algorithm until the forces smaller
than1meV/Å was achieved. To obtain bulk
properties, the total energies were calculated
for a set of volumes. Energy-volume datasets
were then fitted using the Murnaghan
equation of state.
3. RESULTS AND DISCUSSIONS
3.1. Results
a. Structural Analysis and Optimization
First, we consider the structural properties
of pure ZnO wurtzite structure where the
atomic position of ZnO is Zn atom at the
position 1/3, 2/3, 0 and the O atom at the
position1/3, 2/3, 0.3824. We have performed
complete structural optimization in wurtzite
structure.
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In this work, the optimized lattice
parameters for wurtzite ZnO is obtained as a
= b = 3.412𝐴𝑜 and c = 5.205𝐴𝑜 , which
compares well with the experimental values
a = b = 3.2496𝐴𝑜 , c = 5.206𝐴𝑜 [24]. By
using Birch Murnaghan equation of state
fitted to the total energy curves versus cell
volume curve, the minimal energy is found
for a volume of 39.76Å3 which equates to a
lattice parameter a of 3.412 Å. This lattice
parameter is in good agreement with
previously published data being only by 1.5
% larger compared to the experimental
findings by Abraham and co-workers [12]
and by only 0.6 % regarding DFT results
from Meyer et al [20]. Fitting the data with
Murnaghan equation of state, the values of
the equilibrium lattice parameters obtained
together with experimentally reported data
and other theoretical results.
b. Convergence of wurtzite-ZnO DFT
Calculation
The first step in this simulation is
applying self-consistent field (scf)
calculation to the super cell (16 atoms) of
wurtzite-ZnO to determine cutoff energy
parameter and obtain the minimum energy.
The resulting of calculation of the plane-
wave expansion limit to point 40 Ry and
accordingly the cutoff of charge density is
set at 320 Ry. The total energy calculations
were performed using DFT as implemented
in the PWSCF code [24].
i. Plane wave cut-off
Owing to the periodicity of crystals, DFT
calculations of the solid state can be greatly
simplified by using periodic boundary
conditions and plane wave basis sets. The
ground state total energy of ZnO wurtzite
structure is calculated as a function of the
unit cell volume using DFT. The electronic
property calculations are a plane wave up to
kinetic energy cut-off energy 30Ry.
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ii. K-point Convergence

K-point convergence of cubic ZnO was
analyzed in the unit cell by varying the
Monkhost-pack (MP) grid between 2x2x2
and 10x10x10 increasing in increments of
2x2x2.
c. Electronic Properties of ZnO-Wurtzite
Fig: 3.2 Density of States of bulk wurtzite-
Structure
ZnO (Using Quantum-espresso)
Calculated band structure of wurtzite ZnO As shown in figure 3.2, the lower part of
(Fig:3.1), as obtained with the GGA-BLYP the valence band at ~ -7.3 to ~ -5.2eV shows
method, has lattice constants of a=3.412 𝐴𝑜 narrow, sharp peaks in the DOS, which are
and c=5.205𝐴𝑜 , with u=0.345. The band gap mainly composed of the Zn-3d orbital. The
is 3.368 eV. The band structure of wurtzite- upper part consists with some hybridization
ZnO has been plotted using quantum of the Zn 3d, Zn 4s, O 2s and O 2p orbitals
espresso in the figure below. From the figure are located.
it can be concluded that ZnO has a direct
band gap.

Fig: 3.1: The total band structure of wurtzite-

ZnO (Using Quantum espresso)
The electron distribution in an energy
spectrum is represented by the density of
state (DOS). To elucidate the chemical
bonding of ZnO-wurtzite, an individual atom
is calculated by the partial DOS and all
atoms by the total DOS. Now, we have the
correct electronic properties and also we Fig:3.3 PDOS of wurtzite-ZnO
have the total energy of the system per unit
cell for ZnO-wurtzite structure. We have As the graph (Fig.3.3) indicates the
calculated the electronic structure of the energy slightly decreases in the self
wurtzite structure of ZnO using GGA interaction correction. Fig.3.3 has the lower
scheme. We have presented the results with part of the valence band at ~7.15 eV shows
figures as depicted in figures 3.2 and 3.3. narrow, sharp peaks in the DOS, which are
mainly composed of the Zn-3d orbital. The
upper part the figure indicates at ~11.6 eV
consists mainly of the O-2p orbital, where

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some hybridization of the Zn-3d, Zn- 4s, O behavior Sr-doping may be attributed to the
2s and O 2p orbitals are located. modification of structural defects caused by
the presence of Sr+2 in the ZnO matrix. The
Table 1: The calculated GGA band-gap substitution of Sr+2 for Zn+2 creates non-
variation with the concentration of the Sr- linear defects due to the difference in atomic
dopant. size.
No. of Sr- Percent The Bang-gap The result obtained reveals that the Sr
atom doped age (%) resulting (Eg) in eV
to replace formula doping significantly affects the electronic
Zn-atom band gap of wurtzite ZnO, and the band gap
0 0 ZnO 0.9350 was observed to increase with increasing Sr
2 25 Zn6Sr2O8 1.5500 content. Compared with the experimental
4 50 Zn4Sr4O8 2.3300 data [18] of fundamental gap for wurtzite
6 75 Zn2Sr6O8 2.3800
8 100 Sr8O8 3.3680
structure, the band gap obtained is reliable
and comparable with the experimental value
3.260 eV depicted in table 3 below but still
As shown above, table1 depicts the underestimated by 0.06%. One main source
calculated GGA band gap energy variation of error can be linked to the fact that the Zn
with the corresponding concentration of 3d level is too shallow.
Strontium dopant.
Table 2: Bang gap of wurtzite ZnO (Doped)
3.2. Discussion
Structure Method Eg (eV)
To realize more realistic electronic band Wurtzite BLYP(Present study) 3.368
structures, and to overcome the well known ZnO Experiment [3] 3.370
deficiency of DFT regarding energy gap
underestimation with common xc functional,
BLYP potential was employed. The IV. CONCLUSION
electronic structure of wurtzite–ZnO The aim of this study was to investigate
revealed direct energy gap nature since the structural and electronic properties of pure
valence band maximum (VBM) and and Strontium-doped ZnO-wurtzite structure
conduction band minimum (CBM) are using first principles density functional
located at same G–point in the Brillouin calculations (DFT) in Quantum espressos
zone. The corresponding energy gap package. We have investigated the structural
calculated with BLYP for the bulk wurtzite and electronic properties of wurtzite ZnO by
structure was of magnitude 0.935 eV first principles calculations using the GGA to
which is believed to be underestimated DFT and the pseudo potential formalism.
due to the tendency of common GGA in The first principle calculations for Zn8-
over binding the electrons. The energy gap xSrxO8 (x=2, 4, 6, 8) using quantum espresso
value has been improved to 3.368eV by implemented DFT as implemented in the
doping with Strontium. PWSCF code and BLYP functional of super
cell on concentration of strontium in ZnO.
The band gap of parent ZnO is found to The lattice parameters obtained at the level
increase from 0.935 to 2.38 eV for 0 to 75% of GGA–BLYP approach was found to
Sr-doping. Eg increases rapidity to reaches be (a = b = 3.412𝐴𝑜 , and c = 5.205𝐴𝑜 ) in
3.368 eV when Sr-doped reaches 100% .This good agreement with either previously
reported theoretical or experimental work.

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 8

The calculated band-gap of the pure chemical sensor. Materials Letters.

wurtzite ZnO is found to be 0.935eV. This is 2016;164:562–566.
a new result because in our knowledge 3
nobody has been work in wurtzite ZnO used C. Jagadish, S. Pearton (eds.), Zinc Oxide
the exchange correlation BLYP functional Bulk, Thin Films and Nanostructures.
based on DFT. Compared with experimental Elsevier, Amsterdam, 2007.
value (3.37eV), the calculated band-gap was 4
C. W. Bunn, Proc. Phys. Soc. London47,
much smaller because of the well-known
835 1935.
conduction band, but the result did not affect
the accuracy of the comparison of the related 5
Christian Hartwigsen, Sephen Gœdecker,
properties of the crystals. Jürg HutterPhysical Review B 58 (7),
3641,1998.
DFT calculations have been used to
systematically investigate the effect of 6
D. C. Reynolds and T. C. Collins, Phys.
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was found that increasing the concentration
7
of Sr atoms lead to increase the band-gap of D.G.Thomas,J.Phys.Chem.Solids15,86(196
the ZnO wurtzite structure, in excellent 0).
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largest band gap of the range was at 100% D.J. Ragers, F.Hosseini Teherani, ZnO:
concentration and the lowest at 0% From Transparent Conducting Oxide to
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ACKNOWLEDGMENTS 10
G. Heiland, E. Mollwo, and F. Stöckmann,
I gratefully acknowledge Ministry of Solid State Phys.8,1911959.
Education (MoE) and Hossana College of 11
G. P. Mohatny and L. V. Azaroff, J. Chem.
Teacher Education (HCTE) for their Phys.35, 1268 (1961).
financial support. I also express my sincere
thanks to physics department of HCTE 12
H. Braekken and C. Jore, Det Norske
facilitating conditions and centers (Offices) Videnskabers Skrifter(The Norwegian
for PhD candidates. Science Scripts) NR8, 1(1935)(in
Norwegian).
13
Hassan NK, Hashim MR, Al Douri Y.
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