Binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped

quantum dot: Quantum confinement and Stark effects

Shu-Shen Li and Jian-Bai Xia

Citation: Journal of Applied Physics 101, 093716 (2007); doi: 10.1063/1.2734097

View online: http://dx.doi.org/10.1063/1.2734097
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 JOURNAL OF APPLIED PHYSICS 101, 093716 共2007兲

Binding energy of a hydrogenic donor impurity in a rectangular

parallelepiped-shaped quantum dot: Quantum confinement
and Stark effects
Shu-Shen Lia兲 and Jian-Bai Xia
CCAST (World Laboratory), P.O. Box 8730, Beijing 100080 and State Key Laboratory for Superlattices
and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing
100083, People’s Republic of China
共Received 18 January 2007; accepted 19 March 2007; published online 15 May 2007兲
We calculate the binding energy of a hydrogenic donor impurity in a rectangular
parallelepiped-shaped quantum dot 共QD兲 in the framework of effective-mass envelope-function
theory using the plane wave basis. The variation of the binding energy with edge length, position of
the impurity, and external electric field is studied in detail. A finite potential model is adopted in our
calculations. Compared with the infinite potential model 关C. I. Mendoza et al., Phys. Rev. B 71,
075330 共2005兲兴, the following results are found: 共1兲 if the impurity is located in the interior of the
QD, our results give a smaller binding energy than the infinite potential model; 共2兲 the binding
energies are more sensitively dependent on the applied electric field in the finite potential model; 共3兲
the infinite potential model cannot give correct results for a small QD edge length for any location
of the impurity in the QD; 共4兲 some degeneracy is lifted when the dot is no longer cubic. © 2007
American Institute of Physics. 关DOI: 10.1063/1.2734097兴

I. INTRODUCTION Calder investigated theoretically the tunneling effect on the

intersubband optical absorption in a quantum well structure
The Stark effect of an impurity state in a quantum dot subjected to an external electric field perpendicular to the
共QD兲 is a major subject for QD physics and applications.1 layers.13 Gangopadhyay and Nag calculated QD energy lev-
Kane presented a scheme for implementing a quantum- els with finite potential barriers in the shape of a cube or a
mechanical computer2 in which information is encoded into parallelepiped.14 Califano and Harrison showed that the en-
the nuclear spins of donor atoms in doped silicon electronic ergy eigenvalues of cubes were equal to those of cuboids of
devices. Logical operations on individual spins are per- the same volume.15 A connection rule between the ground
formed using externally applied electric fields, and spin mea- state energies was found which allows the calculation of the
surements are made using currents of spin-polarized elec- energy levels of pyramidal QDs using those of cuboids of
trons. The realization of such a computer is dependent on suitably chosen dimensions, whose solution requires consid-
future refinements of conventional silicon electronics. erably less computational effort.16 Within a finite potential
The ground state and the first excited state of an electron well model, the impurity binding energy in the absence and
in a QD may be employed as a two-level quantum system in the presence of confined LO-phonon interaction in a cubic
共qubit兲. An electromagnetic pulse can be applied to drive an QD were calculated by Amrani et al. using a variational
electron from the ground state to the first excited state or to approach.17 Assaid et al. studied theoretically the quantum
a superposition state of the ground state and the first excited size, impurity position, and electric field on the energy of a
state. To perform a quantum-controlled NOT manipulation, shallow donor placed anywhere in a GaAs spherical QD in a
one may simply apply a static electric field by placing a gate uniform electric field.18 The polarizability was estimated by
near the QD.3 The same scheme can be implemented using Messaoudi et al. for a shallow donor confined to move in a
the ground state and the first excited state of an impurity QD with a uniform magnetic field using the Hass variational
electron in a QD. method in the case of an infinite and a finite barrier
The effective-mass envelope-function approximation is potential.19 It was found that the finite barrier-height effect
suitable for calculating impurity states in nanostructures4 was important for high fields and large QDs.
since it can be carried out on a personal computer and can be Sahoo and Ho presented an accurate numerical calcula-
widely applied in the design of various photoelectric devices. tion for the energy levels and resonance widths of the quasi-
In the framework of effective-mass envelope-function bound states of a confined hydrogen atom in an isolated QD
theory, calculations of electronic states usually adopt the subjected to an external electric field.20 Resonance positions
variational method for a hydrogenic donor impurity in and widths were reported for a wide range of dot sizes to
QDs.5–8 Other approaches have been adopted in quantum demonstrate that Stark resonances in a confined hydrogen
wells9 and QDs.10,11 Juang and Chang showed Stark shifts atom lead to interesting phenomena as a consequence of the
were enhanced in finite barrier quantum wires.12 Cruz and quantum confinement of the atom, contrary to the Stark ef-
fect on free atoms.
a兲
Electronic mail: [email protected] Movilla and Planelles reported numerically calculated

0021-8979/2007/101共9兲/093716/6/$23.00 101, 093716-1 © 2007 American Institute of Physics

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 093716-2 S.-S. Li and J.-B. Xia J. Appl. Phys. 101, 093716 共2007兲

ground state and binding energies of a hydrogenic donor im- V共r兲

purity confined within a spherical QD surrounded by air or a
vacuum. Finite spatial steplike potentials allowing the elec-
tronic density to partially leak outside the QD were
= 再 0 for 兩x兩 艋 Wx/2, 兩y兩 艋 Wy/2
V0 for 兩x兩 ⬎ Wx/2, or 兩y兩 ⬎ Wy/2 or 兩z兩 ⬎ Wz/2,
and 兩z兩 艋 Wz/2
冎
considered.21 共2兲
Friesen developed an effective-mass theory for substitu-
tion donors in silicon in an inhomogeneous environment.
Valley-orbit coupling was included perturbatively. The Stark where V0 is the band offset of the electron, and Wx, Wy, and
effect in Si:P was specifically considered. Unexpectedly, the Wz are the edge lengths of the QD along the x, y, and z
ground state energy of the donor electron was found to in- directions, respectively.
crease with electric field as a consequence of spectral nar- In Eq. 共1兲, ␣ of 0 and 1 correspond to the absence and
rowing of the 1s manifold.22 presence of donors in the nanostructure. The binding energy
Recently, Mendoza et al.23 reported a detailed variational of the hydrogenic donor impurity ground state is categori-
calculation of the binding energies of hydrogenic impurities cally calculated by the following equation:
in a cubic QD as a function of both the impurity position and
an applied electric field. He found that the binding energy of Eb = E00 − E10 . 共3兲
the impurities is highly dependent on the impurity position,
and the electric field splits the energy of the impurities at It should be pointed out that our calculation has been
points in the box which are equivalent in the absence of the simplified by considering the same effective-mass values in
electric field. When the impurity is located in the upper half the dot and in the barrier. In fact, the effects on effective-
of the cube and the field pushes the particle downward the mass mismatches include two aspects. The first is the effect
binding energy decreases, and the Stark shift exhibits a mini- on the electron states. The second is the effect on the impu-
mum. However, they adopted an infinite potential model in rity states. Our previous calculations indicated that the
their calculations and only studied the case of equal edge effective-mass mismatch only affects the high excited states
length 共cubic QDs兲. and very weakly affects the ground and low excited
In this paper, we study the binding energy of a hydro- states.3,25,26 The impurity binding energy is weakly affected
genic donor impurity in a QD with an applied external elec- by the effects on the effective-mass mismatches.27
tric field in the framework of effective-mass envelope- Using the plane wave method, we deploy the electron
function theory using the plane wave basis. A finite potential wave function24
model and different edge lengths of the QD are considered in
our calculations. ␺共x,y,z兲
1
冑LxLyLz nx兺
i关共kx+nxKx兲x+共ky+nyKy兲y兴+关共kz+nzKz兲z兴
= C nxn y nze ,
II. THEORETICAL MODEL n y nz

共4兲
Throughout this paper, the units of length, energy, and
external electric field are given in terms of the effective Bohr
radius a* = ប2⑀ / m*e e2, the effective Rydberg constant R* where Lx, Ly, and Lz are the edge lengths of the unit cell
= ប2 / 2m*e a*2, and F* = e / 2⑀a*2, respectively, where m*e , ⑀, and along the x, y, and z directions of the coordinate system,
e are the effective mass, dielectric constant, and charge of an respectively. Kx = 2␲ / Lx, Ky = 2␲ / Ly, Kz = 2␲ / Lz, nx 苸 兵−mx ,
electron, respectively. . . . , mx其, ny 苸 兵−my , . . . , my其, and nz 苸 兵−mz , . . . , mz其. The
For a hydrogenic donor impurity located at r0 plane wave number is nxyz = nxnynz = 共2mx + 1兲共2my + 1兲共2mz
= 共x0 , y 0 , z0兲 in a QD with an applied external electric field, + 1兲, where mx, my, mz are positive integers. We take Lx
the electron envelope-function equation in the framework of = Ly = Lz = L = Wmax + 2.5a*, Kx = Ky = Kz = K, and nx = ny = nz
the effective-mass approximation is = 15 in the following calculation,25 where Wmax is the maxi-
mum edge length of the QD. The previous calculated results

冋 ⌬−
2␣
兩r − r0兩
册
+ V共r兲 − F · r ␺n共r兲 = En␣␺n共r兲, 共1兲
indicate that the energy levels almost do not depend on the
value of kx, ky, and kz if we take the above edge lengths of
the unit cell.24,25 Therefore, we can simply let kx = ky = kz = 0
in the following calculations.
where ⌬ = −⳵2 / ⳵x2 − ⳵2 / ⳵y 2 − ⳵2 / ⳵z2, r = 共x , y , z兲, and 兩r − r0兩 The matrix elements for solving the electron energy la-
= 冑共x − x0兲2 + 共y − y 0兲2 + 共z − z0兲2. n = 0 , 1 , 2 , . . . correspond to tent root of the impurity states can be found from Eqs. 共1兲
the ground, first excited, second excited,…, states, respec- and 共4兲. The matrix elements contain four parts. The first part
tively. The external electric field F can be along any direc- includes the matrix elements of the kinetic energy term ⌬,
tion for different values of ␪ and ␾: F = 共Fx , Fy , Fz兲
= 共F sin ␪ cos ␾ , F sin ␪ sin ␾ , F cos ␪兲 in the standard 关共nxK兲2 + 共nyK兲2 + 共nzK兲2兴␦nxn⬘␦nyn⬘␦nzn⬘ . 共5兲
x y z
spherical coordinate representation. The quantum confining
potential energy of an electron in a rectangular The second part includes the matrix elements of the do-
parallelepiped-shaped QD is nor potential energy term −2␣ / 兩r − r0兩,
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 093716-3 S.-S. Li and J.-B. Xia J. Appl. Phys. 101, 093716 共2007兲

−
2␣
L3
冕 冕 冕
L/2

−L/2
dx
L/2

−L/2
dy
L/2

−L/2
dz

exp兵iK关共nx − nx⬘兲x + 共ny − n⬘y 兲y + 共nz − nz⬘兲z兴其

⫻ . 共6兲
冑共x − x0兲2 + 共y − y0兲2 + 共z − z0兲2
The above integral cannot be evaluated directly. We replace
it by 兰r00r2dr兰20␲d␾兰0␲ sin ␪d␪, where 4␲r30 / 3 = L3. When the
impurity is not located at the center of the QD, the approxi-
mation is somewhat crude. However, the errors are very
small for large enough L, as can be checked by comparing
our results with that of Ref. 11. Now, the second part of the
matrix elements can be approximatively written as

3␣ 6␣关cos共⌳r0兲 − 1兴
− ␦n n ␦n n ␦n n +
r0 x x⬘ y ⬘y z z⬘ r30⌳2
⫻共1 − ␦nxn⬘␦nyn⬘␦nzn⬘兲exp兵iK关共nx − nx⬘兲x0
x y z
FIG. 1. 共Color online兲 The binding energy of the ground state as a function
+ 共ny − n⬘y 兲y 0 + 共nz − nz⬘兲z0兴其, 共7兲 of the QD edge length W␮ with no external electric field and with the donor
located at the QD center. The solid, dashed, and dotted lines correspond to
with changing Wx while fixing Wy and Wz 共Wy = Wz = a*兲, simultaneously chang-
ing Wx and Wy 共Wx = Wy兲 while fixing Wz 共Wz = a*兲, and simultaneously
⌳ = K冑共nx − nx⬘兲2 + 共ny − n⬘y 兲2 + 共nz − nz⬘兲2 ,
changing Wx, Wy, and Wz, respectively.

and

再 冎
III. RESULTS AND DISCUSSION
1 for n␮ = n␮⬘
␦n␮n␮⬘ = 共8兲 In the following sections we will give some numerical
0 for n␮ ⫽ n␮⬘ , results of the binding energy for a hydrogenic donor impurity
in a QD with the conduction-band offset V0 = 40 R*.
where ␮ represents x, y, or z, respectively. Figure 1 shows the binding energy of the ground state as
The third part of the matrix elements is deduced from the a function of the QD edge length W␮ with no external elec-
quantum confined potential V共r兲, tric field and with the donor located at the QD center. The
solid, dashed, and dotted curves correspond to changing Wx
V0共␦nxn⬘␦nyn⬘␦nzn⬘ − SxSySz兲, 共9兲
x y z while holding Wy and Wz fixed 共Wy = Wz = a*兲, simultaneously
changing Wx and Wy 共Wx = Wy兲 while holding Wz fixed 共Wz
with

再 冎
= a*兲, and simultaneously changing Wx, Wy, and Wz, respec-
W␮/L for n␮ = n␮⬘ tively. From this figure, we find four crossing points A, B, C,
S␮ = and D. Point A corresponds to the impurity binding energy of
sin关␲共n␮ − n␮⬘ 兲W␮/L兴/␲共n␮ − n␮⬘ 兲 for n␮ ⫽ n␮⬘ . a cubic QD with edge length Wx = Wy = Wz = a*. Point B cor-
共10兲 responds to the edge length WB for which the impurity has
the same binding energy for 共WB , WB , WB兲 and 共WB , WB , a*兲,
The fourth part of the matrix elements is deduced from
where 共Wx , Wy , Wz兲 indicates that the edge lengths of the
the electric field energy −F · r,
rectangular parallelepiped-shaped QD along the x, y, and z
− 兺 具n␮⬘ 兩␮F␮兩n␮典,
directions are Wx, Wy, and Wz, respectively. Point C corre-
共11兲
␮ sponds to the edge length WC for which the impurity has the
same binding energy for 共WC , WC , WC兲 and 共WC , a* , a*兲, and
where point D corresponds to the edge length WD for which the
impurity has the same binding energy for 共WD , WD , a*兲 and
exp共i␮共k␮ + n␮K␮兲兲 共WD , a* , a*兲. These phenomena show that the binding energy
兩n␮典 = , 共12兲
冑L ␮ has the same value for two edge length values besides the
curve peaks. From this figure we also find that the critical
and edge lengths corresponding to the maximum binding energy
are the smallest, middle, and largest for the solid, dashed,

冦 冧
0 for n␮ = n␮⬘ and dotted lines, respectively. In the infinite potential
具n␮⬘ 兩␮F␮兩n␮⬘ 典 = iF␮共− 1兲 ⬘兲
共n␮−n␮ 共13兲 model,23 the binding energy curves do not exhibit those
for n␮ ⫽ n␮⬘ . peaks. Rather, the binding energy becomes infinite as the QD
2␲共n␮ − n␮⬘ 兲
edge length decreases to zero.
The electronic states in the QD can be calculated from The greatest difference between the finite and the infinite
Eqs. 共5兲, 共7兲, 共9兲, and 共11兲. potential model is whether the wave function can penetrate
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FIG. 3. 共Color online兲 The integrated probability density P共z兲 with the
donor located at the center and Wx = Wy = Wz = a* for an external electric field
Fz = 0 共solid line兲, 7.5F* 共dashed line兲, and 10F* 共dotted line兲.
FIG. 2. 共Color online兲 The same as Fig. 1 but with external electric field
Fz = 10F* 共␪ = 0兲 and with the donor located at the center. The curves 1, 2, 3,
4, and 5 correspond to the variation of the binding energy of the ground state ing energy. The crossing points between the different curves
with Wx while Wy = Wz = a*, Wx, Wy 共Wx = Wy兲 while Wz = a*, Wz while Wx in this figure can be explained similarly as in Fig. 1.
= Wy = a* 共dotted curve兲, Wy and Wz 共Wy = Wz兲 while Wx = a* 共dashed curve兲, The integrated probability density P共z兲
and Wx and Wy and Wz 共Wx = Wy = Wz兲, respectively.
= 兰−L/2 兰−L/2兩␺0共x , y , z兲兩2dxdy is drawn in Fig. 3 with the do-
L/2 L/2

nor located at the center and Wx = Wy = Wz = a* for applied

into the barrier region. This is the reason that the curves in external electric fields Fz = 0 共solid line兲, 7.5F* 共dashed line兲,
Fig. 1 have peaks in our results. The three edges of the QD and 10F* 共dotted line兲. This figure indicates that the ground
of point A in Fig. 1 are the same length a*. The lengths of state wave function can clearly penetrate the barrier if the
electric field is greater than the critical value of 7.5F*. If the
one, two, and three edges are greater than a* for the curves to
electric field is smaller than 10F*, the ground state wave
the right of point A, so the wave functions are squeezed
function does not clearly stride over the side of the supercell.
weakly, strongly, and more strongly and the binding energies
So, our model is effective if the applied external electric field
slowly, quickly, and more quickly decrease as the transverse is smaller than 10F*.
coordinates increase for the solid, dashed, and dotted curves, Figure 4 illustrates the binding energy of the ground
respectively. If the transverse coordinates are smaller than state as a function of the magnitude of an electric field in the
that of point A, then one, two, and three edge lengths de- z direction with the impurity located at various positions in a
crease as the transverse coordinates decrease, and the wave cubic QD 共points a, b, b⬘, b⬙, c, c⬘, and d兲 which are shown
functions are squeezed along one, two, and three directions, in the inset of the figure. The edge length is taken as Wx
so the binding energies increase slowly, quickly, and more = Wy = Wz = a* 共for GaAs a* is about 10 nm兲. The dotted
quickly for the solid, dashed, and dotted curves, respectively.
However, if the binding energies pass the peaks, the binding
energies will slowly, quickly, and more quickly decrease for
the solid, dashed, and dotted curves, respectively. This is
because the wave functions more intensively penetrate into
the barrier along one, two, and three directions for the solid,
dashed, and dotted curves, respectively.
Figure 2 is the same as Fig. 1 but with an external elec-
tric field Fz = 10F* 共␪ = 0兲 and with the donor located at the
center. The curves 1, 2, 3, 4, and 5 correspond to the binding
energy of the ground state when varying Wx while Wy = Wz
= a*, when varying Wx and Wy 共Wx = Wy兲 while Wz = a*, when
varying Wz while Wx = Wy = a*, when varying Wy and Wz
共Wy = Wz兲 while Wx = a* and when varying Wx and Wy and Wz
共Wx = Wy = Wz兲, respectively. The external electric field can-
cels the degeneracy between 1 and 3 共dotted curve兲, and
between 2 and 4 共dashed curve兲. Compared with Fig. 1, we
FIG. 4. 共Color online兲 The binding energy in positions a, b, c, and d as a
find that the external electric field moves the peaks toward function of the magnitude of the electric field in the z direction, for Wx
larger edge lengths while simultaneously lowering the bind- = Wy = Wz = a*. The dotted curves are the results of Ref. 23.
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FIG. 5. 共Color online兲 The binding energy in positions a, b, c, and d as a FIG. 6. 共Color online兲 The same as Fig. 4, but with F = Fz = 10F*, and in-
function of cubic QD edge length 共Wx = Wy = Wz兲 for zero external electric cluding additional points b⬘ 共dotted curves兲, b⬙, and c⬘ 共dashed curve兲.
field. The dotted curves are the results of Ref. 23.

b⬙ is always greater than that of the center position a in our

curves are the results of Mendoza et al. with the infinite
finite potential model. But for the infinite potential model,
potential model.23 Comparing our results with those of Men-
the binding energy of a is greater than that of b⬙ for small
doza, the following differences can be found: 共a兲 if the im-
QD edge lengths. Secondly, the crossing points that are
purity is located in the interior of the QD 共for example, at the
found between the binding energies of b and b⬘ 共dotted
center, curve a兲, our finite potential model gives a smaller
curve兲 and between c and c⬘ 共dashed curve兲 in our results do
binding energy than that of the infinite potential model for
not appear in the infinite potential model.23
any electric field; 共b兲 if the impurity is located exactly on the
The method presented in this paper can be easily used to
QD border, the two models give very close binding energies
calculate how the impurity states change with the direction
for zero electric field; 共c兲 the binding energies are more sen-
of an external electric field. Figure 7 shows the impurity
sitively dependent on the applied electric field in our finite
binding energy as a function of the external electric field for
potential model; 共d兲 when the electric field is greater than
a cubic QD with edge length a* with an impurity located at
about 7.5F*, the binding energies quickly decrease to 1R*
the center of the QD. The solid and dotted curves indicate the
except when the impurity is located at point b⬙. This is be-
results for an electric field along the diagonal 共␪ = ␾ = ␲ / 4兲
cause the electric field pushes the impurity wave function
and z directions 共␪ = 0兲. From this figure, we find that if the
into the barrier material. When the electric field is greater
external electric field is greater than 5F*, the binding energy
than about 7.5F*, almost the whole wave function is located
sensitively depends on the electric field direction. For QDs
in the barrier material, so the binding energy is close to the
of other shapes 共with lower symmetry than a cubic QD兲, the
binding energy of bulk material 共1R*兲. However, the electric
impurity states will be more sensitively dependent on the
field pushes point b⬙ impurity wave function into the interior
external electric field.26
of the QD, resulting in a binding energy somewhat greater
than R*.
Figure 5 indicates the binding energy for positions a, b,
c, and d as a function of the cubic QD edge length 共Wx
= Wy = Wz兲 for zero external electric field. The dotted curves
are the results of Mendoza et al.23 From this figure we find
that 共a兲 the infinite potential model cannot give the correct
results for a small QD edge length for any location of the
impurity in the QD; 共b兲 for any finite edge length, the bind-
ing energies gotten from the infinite potential model are
greater than the results of our finite potential model if the
impurity is located at the QD center; 共c兲 if the QD edge
length is greater than a*, the two models give very close
binding energies when the impurity is located at one of the
QD sides.
Figure 6 is the same as Fig. 4, but with F = Fz = 10 F*.
The binding energy degeneracy between positions b, b⬘, and
b⬙ and between c and c⬘ is canceled by the applied external
FIG. 7. The impurity binding energy as a function of external electric field
electric field. Compared with the results of the infinite poten-
for the a* edge length and the impurity located at the center of the cubic QD.
tial model 共Fig. 6 of Ref. 23兲, two differences can be found The solid and dotted curves indicate the results for an electric field along the
besides those appearing in Fig. 6. First, the binding energy of diagonal 共␪ = ␾ = ␲ / 4兲 and z directions 共␪ = 0兲.
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 093716-6 S.-S. Li and J.-B. Xia J. Appl. Phys. 101, 093716 共2007兲

TABLE I. The binding energies of the six symmetry points. The coordinates and energy are in units of R* and
a*. The edge lengths of the QD are Wx = 0.5a*, Wy = 1a*, and Wx = 1.5a*.

Coordinates 共0.25, 0, 0兲 共−0.25, 0, 0兲 共0, 0.5, 0兲 共0, 0.5, 0兲 共0, 0, 0.75兲 共0, 0, −0.75兲

Eb for F = 0 5.06 5.06 3.93 3.93 3.28 3.28

Eb for Fz = 10F* 4.54 4.54 3.58 3.58 2.09 4.76

Some degeneracy is lifted when the dot is no longer 60325416 of China.

cubic. Table I shows the binding energies of the ground state
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This work was supported by the National Natural Sci- 26
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27
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