MAHMOUD MAHMOUD 6 Quantum Well Wire and Impurity HosseinPOUR

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Solid State Communications 322 (2020) 114061

Contents lists available at ScienceDirect

Solid State Communications


journal homepage: http://www.elsevier.com/locate/ssc

Effect of Gaussian impurity parameters on the valence and conduction


subbands and thermodynamic quantities in a doped quantum wire
P. Hosseinpour
Department of physics, Faculty of sciences, Sahand University of Technology, 53318-17634, Tabriz, Iran

A R T I C L E I N F O A B S T R A C T

Communicated by Rappoport Tatiana In this paper, the influence of impurity parameters on the energy-dispersion spectrum of electrons and holes in a
doped quantum wire with Gaussian impurity is studied. The numerical calculations have shown that the energy
Keywords: eigenvalues enhance, if the confinement of carriers increases. Then, the energy eigenvalues rise when the
Quantum wire magnetic field, decay length and strength of impurity increase. Also, the type of impurity affects the energy
Valence band
subband structures. So that, the presence of attractive impurity reduces the energy eigenvalues, as compared to
Conduction band
repulsive impurity. Moreover, the role of impurity parameters and the external magnetic field as a control
Gaussian impurity
Thermal properties parameter on the thermal quantities has been demonstrated in details. The results show that enhancement of
magnetic field, decay length and strength of repulsive impurity decreases (increases) the entropy (internal en­
ergy) of quantum wire.

1. Introduction holes in quantum wires can be mentioned the following: In Refs. [7], the
effect of one dimensional confinement on the Zeeman splitting of hole in
The electronic properties of semiconductors form the basis of the cylindrical quantum wires with magnetic field applied parallel to the
latest and current technological revolution, the development of ever wire axis has been investigated. But some papers have studied holes in
smaller and more powerful computing devices, which affect not only the quantum wires by a method different from the Luttinger model [8,9].
potential of modern science but also practically all aspects of our daily For example, confinement of electrons and holes in a heterostructured
life. This dramatic development is based on the ability to engineer the GaAs/GaP quantum wires within the effective mass approximation has
electronic properties of semiconductors and to miniaturize devices down been checked [8]. In this work, the confinement potential profile has
to the limits set by quantum mechanics. Modern crystal growth tech­ been considered as Vi (ρ, z) = Qi (EGaP
g − EGaAs
g ) (i = e (electron), hh
niques make it possible to grow layers of semiconductor material, which (heavy hole), lh (light hole)) for ρ < a where ‘a’ is the wire radius and Qi
are so small that their electronic and optical properties deviate sub­ is the band-off-set [8,10]. In the other paper, the method is based on the
stantially from those of bulk materials. In these structures, the ener­ coordinate transformation of V-groove quantum wire structure using a
getically low-lying electron and hole states are confined in one function proposed by Inoshita and then Hamiltonian has been resolved
(quantum well) or more (quantum wire (QW) or dot) directions. by specialized LAPACKʼs routine [9]. Moreover, energy spectra of
Quantum wires have been made in different sophisticated ways which exciton states and electron-hole complex in nanostructures has been
their confinement potentials have been generated through various studied in literature [11–14]. But, it is noticeable that the valance band
techniques, such as growth of structures on specially prepared sub­ or holes in quantum wires are less studied than the conduction band.
strates, using grooves, etching of quantum wells, ion implantation or Since the optical, transport and thermal properties of semiconductor
with the help of induced stresses in the material below a quantum well. materials are strongly affected by impurities in low-dimensional struc­
One dimensional structures offer advantages for use in electronics tures, studying the doped nanostructures becomes important. With
and electro-optic devices [1–5]. Some electronic devices and bipolar doped semiconductor nanostructures, field has been opened for devel­
transistors require both types of carriers for their operation. For this oping basic elements of semiconductor electronics, such as diodes and
reason, interest in the physics of holes is expected to grow. Theoretical transistors. Only a few papers have investigated the doped quantum
description of the top-most valance band is based upon the Luttinger wire with donor impurity [15,16], as compared to the Gaussian impu­
model [6]. Among the articles that have utilized this model to describe rity. Recently, there is an increasing interest in the research of statistical

E-mail addresses: [email protected], [email protected].

https://doi.org/10.1016/j.ssc.2020.114061
Received 18 June 2020; Received in revised form 26 July 2020; Accepted 25 August 2020
Available online 15 September 2020
0038-1098/© 2020 Elsevier Ltd. All rights reserved.
P. Hosseinpour Solid State Communications 322 (2020) 114061

Fig. 1. The energy spectrum of (a) conduction and (b) valence band of a doped quantum wire with on-center repulsive Gaussian impurity (V0 = 32 meV, d =
5 nm).

The last term is the impurity potential which is considered as Gaussian


2 2
form (Vimp (x) = V0 e− (x− x0 ) /d ), where V0 is the impurity strength with
V0 > 0 (V0 < 0) for a repulsive (an attractive) impurity and “d” is an
impurity parameter which can be considered as a measure of the spatial
stretch of the impurity domain [22]. x0 denotes the impurity center
position in QW.
The conduction band structure is obtained by solving the matrix form
of total Hamiltonian within exact diagonalization method using
expanding of matrix in the basis of eigenfunction of the confined elec­
Fig. 2. The energy spectrum of (a) conduction and (b) valence band of a doped tron in one-dimensional oscillator potential
quantum wire with on-center attractive Gaussian impurity (V0 = − 32 meV, ( )1/2
2 2 ( )1/2
d = 5 nm). 1 ̅ √
(ϕn,e (x) = √̅̅̅̅̅̅ αe̅̅
αe x
e− 2 Hn (αe x) with αe =
m*e Ωe
، Ωe =
2n n! π ħ
√̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
properties of quantum wires [17,18]. For example, the magnetization of 2
ω20e + ω4ce , ωce = meB* and Hn is the nth-order Hermite polynomial). Di­
low-dimensional electron systems in quantum wire arrays fabricated in e

agonal and off-diagonal terms of this matrix are given by:


modulation-doped AlGaAs/GaAs heterostructures has been investigated
experimentally [17]. In other work, the effects of the Rashba spin-orbit ⎧
interaction (SOI) and applied magnetic field on thermodynamic prop­

⎪ ( )

⎪ n + 1 ћωe + 1 ћωe K20e + V0 Ie + Eez , for n = m
erties of a quasi-one-dimensional quantum wire at low temperatures has ⎪
⎪ 2 2


been studied [18]. Here, we have investigated the conduction and va­ ⎪
⎪ √̅̅̅̅̅̅


lance energy subbands of a doped QW with Gaussian impurity and ⎪
⎨ ћωc K0e
m0 1
n + V0 Ie , for n = m + 1
demonstrated the effect of the impurity parameters and external fields m*e 2
(He )nm = (3)
on the band structures and thermodynamic properties in the conven­ ⎪
⎪ √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
tional pressure.

⎪ m0 1
ћωc K0e *

⎪ me 2
(n + 1) + V0 Ie , for n = m − 1




2. Model and calculation ⎪


⎩ V0 Ie , otherwise
For modeling the confinement potential of a quantum wire, several
methods have been employed [19–21]. Here, the wire axis and cross √̅̅̅̅̅̅̅̅̅ m20
section have been considered in y-direction and x-z plane, respectively. where K0e = ky le , le = ћ
m* ω
, ωe 2 = ω20e + 2 ω2c , ωc = meB0 , m0 , ky and n
e e m*e
Confinement potential in x (z)-direction for electrons and holes has been are the free electron mass, the wave number of the plane-wave and
assumed as a harmonic oscillator (infinite well) which are given by: quantum number due to x-direction confinement, respectively. Also,
2 2
1
{
0, 0 < z < Lz
} Eez = 2m
π ћ is the energy value due to infinite well confinement in z-di­
* L2
Vcon (x) = m*i ω20i x2 , Vcon (z) = (1) e z

2 ∞, z > Lz rection. Ie is the matrix elements of impurity potential in the basis of the
harmonic oscillator eigenfunctions for electrons (Ψ m,e (x)) which is given
where m*i , ћω0i and Lz are the effective mass of carriers, strength of by [23]:
confinement potential of various carriers (i = e for electron, hh for heavy
∫le
hole, lh for light hole) in x-direction and length of confinement in z- (x− x0 )
2

direction, respectively. Ie = Ψ *n,e (x)e− d2 Ψ m,e (x) dx (4)


The total Hamiltonian of an electron in a doped QW with Gaussian − le

impurity in the presence of external magnetic (B = B ̂ k) field is: On the other hand, the electronic structures for valence band can be
( calculated by numerically solving the Luttinger Hamiltonian [24] given
→ →)2
p − eA by:
H= + Vcon (x) + Vcon (z) + Vimp (x) (2)
2m*e ћ2
[(
5
) ]
Hhole = γ 1 + γ2 K2 − 2γ2 (K⋅J)2 (5)
The first term is the kinetic energy where (p − eA) and m*e are the 2m0 2
canonical momentum and electron effective mass, respectively. Here, A
is the vector potential that is taken in the Landau gauge A = (0, Bx, 0). where γ 1 and γ 2 are the Luttinger parameters for semiconductor mate

2
­
P. Hosseinpour Solid State Communications 322 (2020) 114061

k are the total angular


rials. Furthermore, J and K = Kx̂i + Kŷj + Kz ̂ → →2 → →2
( p − e A )y
( p − e A )x
Hx,hh = + Vcon (x) + Vimp (x), Hy,hh = , Hz,hh =
momentum and the wave vector number, respectively. The matrix of the 2m*hh 2m*hh

hole-band Hamiltonian can be written as [24]: → → 2


→ → 2
→ →2
( p − e A )z ( p − e A )x ( p − e A )y
⎛ ⎞ 2m*z,hh
+ Vcon (z), Hx,lh = 2m*lh
+ Vcon (x) + Vimp (x), Hy,lh = 2m*lh
Hhh b c 0
⎜ b* Hlh 0 c ⎟ → →2
( p − e A )z
Hhole = ⎝ * ⎠ (6) and Hz,lh = + Vcon (z). Then, Hhh(lh) and Hlh are given as:
c 0 Hhh − b 2m*z,lh
* *
0 c − b Hlh ( )
p2x 1 e2 B2 ћky eB ћ2 k2y p2
√̅̅ √̅̅ Hhh = *
+ m*hh x2 ω20hh + − *
x + Vimp (x) − + z
where c = − 3 γ2
− iћky )2 , b = − 3γ2
m*hh 2m*hh 2m*z,hh
m0 pz (px − iћky ) (pz is the expec­
2
2mhh 2 mhh
2 m0 (px
tation value of pz ), Hhh and Hlh are indicative of doubly degenerate + Vcon (z)
heavy and light hole subbands in the valence band. It is clear that for a (9-a)
symmetric nanostructures, pz vanishes between states of equal symme­
( )
try. Also, due to the strong confinement in z-direction (Vcon (z)) p2x 1 e2 B2 ћky eB ћ2 k2y p2
compared with confinement in other directions (x and y), the difference Hlh = *
+ m*lh x2 ω20lh + − *
x + Vimp (x) − *
+ z*
2mlh 2 * 2
mlh 2mlh 2mz,lh
mlh
of energy levels is large. So, intersubband mixing can be ignored; thus, b
+ Vcon (z)
= 0.
Interchanging the first and last row and successively the first and last (9-b)
column in Eq. (6) yields the following matrix: Here, m*hh = m0
, m*lh = m0
, m*z,hh = m0
and m*z,lh = m0
are the
γ1 +γ2 γ1 − γ2 γ1 − 2γ2 γ1 +2γ2

Hlh c 0 0 * ⎞ effective heavy-hole and light-hole mass and effective heavy-hole and
⎜ c Hhh 0 0 ⎟ light-hole mass in z-direction, respectively [24].
Hhole = ⎝ ⎠ (7)
0 0 Hhh c* Using the wave functions of the confined hole in one-dimensional (x-
0 0 c Hlh ( )1/2 2 2 α x
hh(lh)
1 ̅
direction) oscillator potential (ϕn,hh(lh) (x) = √̅̅̅̅̅̅ e− Hn
αhh(lh)
√̅̅ 2
Since the matrix is block diagonal, then, it will be as: 2n n! π
( )
Hhh c* ( ) √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
Hhole = (8) (m* Ωhh(lh) 1/2
) ω2c hh(lh)
c Hlh αhh(lh) x with αhh(lh) = hh(lh)
ħ ، Ωhh(lh) = ω20hh(lh) + 4 ,

With Hhh = Hx,hh + Hy,hh + Hz,hh and Hlh = Hx,lh + Hy,lh + Hz,lh ; where ωc hh(lh) = m*eB and Hn is the nth-order Hermite polynomial) as our basis,
hh(lh)

Fig. 3. The energy dispersion relations of (a) conduction and (b) valence band of quantum wire without impurity.

Fig. 4. The energy (a) conduction and (b) valence subband structures of a quantum wire without impurity (dashed line), doped quantum wire with attractive (V0 =
− 32 meV, d = 5 nm) (solid line) and repulsive (V0 = 32 meV, d = 5 nm) (dot line) Gaussian impurity.

3
P. Hosseinpour Solid State Communications 322 (2020) 114061

Fig. 5. The effect of impurity decay length on the (a) conduction and (b) valence subband structures of a doped quantum wire with on-center repulsive Gaussian
impurity (V0 = 32 meV).

Fig. 6. The effect of impurity strength on the (a) conduction and (b) valence subband structures of doped quantum wire with on-center repulsive Gaussian impurity
(d = 5 nm).

the matrix (8) is numerically diagonalized to calculate the band structure 2 2 2 2


Ehh,z = 2mπ* ћ L2 and Elh,z = 2mπ * ћ L2 are the energy values of heavy-hole and
of valence band. The elements of Hhh and Hlh can be written as: z,hh z z,lh z

light-hole due to infinite well confinement in z-direction, respectively.


⎧ Ihh(lh) is the matrix elements of impurity potential in the basis of the

⎪ ( )

⎪ n + 1 ћωhh + 1 ћωhh K20,hh + V0 Ihh + Ehh,z , for n = m harmonic oscillator eigenfunctions for holes (Ψ n,hh(lh) (x)) which is given



⎪ 2 2 by Ref. [23]:

⎪ √̅̅̅̅̅̅

⎪ 1 lhh(lh)
⎨ ћωc,hh K0,hh n + V0 Ihh , for n = m + 1 ∫ (x− x0 )
2

(Hhh )nm = 2 Ihh(lh) = Ψ *n,hh(lh) (x)e− d2 Ψ m,hh(lh) (x) dx (11)



⎪ √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅

⎪ 1 − lhh(lh)

⎪ ћωc,hh K0,hh (n + 1) + V0 Ihh , for n = m − 1

⎪ 2 It should be noted that hole matrix (Hhole ) size is 64 × 64 in our



⎪ calculations which energy eigenvalues converge.
⎩ V0 Ihh , otherwise
In order to investigate the thermal properties of system, we need its
Canonical partition function which is given by Ref. [25]:
(10-a)

⎧ Z= e− βEn (12)
n

⎪ ( )

⎪ n + 1 ћωlh + 1 ћωlh K20,lh + V0 Ilh + Elh,z , for n =

⎪ 2 2 where the summation is over the energy eigenvalues of an electron (En )



⎪ √̅̅̅̅̅̅ and β = kB1T (kB and T are the Boltzmann constant and QW temperature,

⎪ 1
⎨ ћωc,lh K0,lh n + V0 Ilh , for n = m + 1 respectively). By using the partition function, thermodynamic parame­
(Hlh )nm = 2 (10-b) ters of a doped QW such as internal energy (U), heat capacity (Cv ) and

⎪ √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
entropy (S) can be achieved by the following formulas [26]:

⎪ 1

⎪ ћωc,lh K0,lh (n + 1) + V0 Ilh , for n = m − 1

⎪ 2 ∂LnZ

⎪ U= − (13-a)

⎪ ∂β
⎩ V0 Ilh , otherwise
( )
∂U
Cv = − k B β 2 (13-b)
√̅̅̅̅̅̅̅̅̅̅̅̅ √̅̅̅̅̅̅̅̅̅̅ ∂β
where K0,hh = ky lhh , K0,lh = ky llh , lhh = m* ω
ћ
, llh = m*ћω , ωhh 2 =
hh hh lh lh

ω20hh + ω2c,hh , ωlh 2 = ω20lh + ω2c,lh , ωc,lh = mm*0 ωc and ωc,lh = m0


ω.
m*lh c
Also,
lh

4
P. Hosseinpour Solid State Communications 322 (2020) 114061

Fig. 7. The effect of on-center and off-center repulsive impurity (V0 = 32 meV, d = 5 nm) on the (a) conduction and (b) valence subband structures of a doped
quantum wire.

Fig. 8. The effect of magnetic field on the (a) conduction and (b) valence band structures of quantum wire without impurity.

∂ It is observed that with increasing the strength and decay length of


S= (kB TLnZ) (13-c)
∂T impurity, the carries are more confined and then the energy values of
subbands increase. Also, it is obvious that the effect of decay length is
3. Results and discussion more considerable than impurity strength. Furthermore, the gradual
shift of impurity center from on-center to off-center locations would
In this section, we have investigated the band structure of electrons affect the conduction and valence subband structures. This can be seen
and holes in GaAs/AlGaAs quantum wire at temperature 20 K and from Fig. 7 where electron and hole energy values decrease when the
conventional pressure. The parameters related to material of QW are: distance of impurity from dot center increases. Because, the increase of
m*e = 0.067 m0 , γ1 = 6.85 and γ 2 = 2.1 [15]. The value of Lz taken in distance causes the confinement of carriers reduces.
this work is 5 nm and an energy scale (ћω0 = 4 meV) has been In order to investigation of magnetic field effect on the energy
considered in our numerical calculations.
Firstly, the effect of Gaussian impurity parameters such as type of
impurity, decay length, strength and position of impurity in QW on the Table 1
conduction and valence subband structures has been studied. The in­ Calculated thermodynamic quantities for a doped quantum wire and Ky l0 = 0 at
fluence of repulsive and attractive impurity on the electronic properties a temperature of 20K.
of QW has been illustrated in Figs. 1 and 2, respectively. Moreover, the Impurity parameters S (KB ) CV (KB ) U (10− 23
j)
conduction and valence subband structures of QW without impurity has
V0 = + 32 meV d¼2 nm 1.6152 0.8987 934.3712
been demonstrated in Fig. 3. For better comparison, energy subband on-center repulsive d¼5 nm 1.6135 0.9063 939.0581
structures of a doped QW and without impurity has been plotted in impurity d¼8 nm 1.6067 0.9294 943.874
Fig. 4. It can be seen the presence of repulsive (attractive) impurity in V0 = − 32 meV, d = 5 nm 1.5241 0.658 860.8559
QW shifts the conduction and valence subband structures towards on-center attractive impurity
higher (lower) energy as compared to the without impurity case. Since V0 = 32 meV, d¼5 nm on-center repulsive 1.6135 0.9063 939.0581
the binding energy (difference between the energy of a doped QW and impurity
energy of QW without impurity) of carriers in QW becomes large (small) d¼5 nm V0 = + 1.624 0.8984 937.6565
on-center repulsive 22 meV
in a doped QW with attractive (repulsive) impurity. Therefore, energy of
impurity 1.6135 0.9063 939.0581
subbands in a doped QW with attractive (repulsive) impurity decreases V0 = +
32 meV
(increases). Also, Figs. 1 and 2 show that because of ignoring of spin
V0 = + 1.5913 0.9101 940.4318
effects, the energy subbands are degenerate. 52 meV
Also, the role of other parameters of impurity such as strength, decay V0 = + 32 meV, d¼5 nm x0 = 3 nm 1.6088 0.9165 938.8314
length (spatial extension) and position in the subband structures has Off-center repulsive x0 = 6 nm 1.5959 0.9449 938.1788
been illustrated in Figs. 5 and 6, and 7, respectively. impurity
x0 = 9 nm 1.5763 0.9852 937.1677

5
P. Hosseinpour Solid State Communications 322 (2020) 114061

Fig. 9. (a) Entropy and (b) internal energy of QW without impurity versus the magnetic field.

subband structures, we have plotted the changes of one energy eigen­ values. On the other hand, it is shown that the location of impurity in­
value of two types carriers versus magnetic field in Fig. 8. fluences on the subband structures. So that, the doped QW with on-
The applied magnetic field causes the additional confinement in QW, center impurity has large energy eigenvalue as compared to the off-
then the energy values increase when the magnitude of magnetic field center impurity. Moreover, we have shown that applying the magnetic
enhances. Also, it is clear that the effect of magnetic field on the con­ field in QW increases the carrier confinement and energy eigenvalues.
duction subband is remarkable than the valence subband. The reason for Also, the conduction subbands of a doped quantum wire are employed to
this behavior can be traced to the effective mass of electrons, which obtain the thermodynamic quantities such as internal energy, heat ca­
contribute to their cyclotron frequency (ωc,e ) becomes smaller than the pacity and entropy. It has been observed that the parameters which
holes. Therefore, the electron eigenvalues considerably increase when increase the confinement of electrons (such as decay length, strength of
the magnetic field enhances. impurity and external fields) cause the internal energy (entropy) in­
In the following part of the study, we investigate the thermal prop­ creases (decreases). These observations are interesting theoretical re­
erties of a doped quantum wire by using the conduction subband sults and could be used to determine the actual nature of nanostructures.
structures. In Table 1, some thermodynamic quantities such as entropy,
heat capacity and internal energy have been calculated and the effect of Declaration of competing interest
impurity parameters on these quantities has been examined. As it is seen
from the table, when the decay length and strength of impurity increase, The authors declare that they have no known competing financial
electron confinement enhances due to the growth of spatial stretch of the interests or personal relationships that could have appeared to influence
impurity domain and consequently the internal (kinetic) energy in­ the work reported in this paper.
creases (decreases). Therefore, reduction of kinetic energy of electron
causes the entropy or randomness of system reduces. References
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