Revisiting elementary quantum mechanics with the BenDaniel-Duke boundary

condition
Vijay A. Singh and Luv Kumar

Citation: American Journal of Physics 74, 412 (2006); doi: 10.1119/1.2174031

View online: http://dx.doi.org/10.1119/1.2174031
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 Revisiting elementary quantum mechanics with the BenDaniel-Duke
boundary condition
Vijay A. Singh
Homi Bhabha Centre for Science Education (TIFR), V. N. Purav Marg, Mankhurd, Mumbai, India 400088
Luv Kumar
Computer Science Department, IIT-Bombay, Mumbai, India 400076
共Received 2 August 2005; accepted 20 January 2006兲
The past decade has seen an upsurge of interest in quantum dots and nanostructures. These are
essentially structures of size 1 to 10 nm. We discuss a simplified model of a quantum dot in which
we employ the effective mass approximation and the BenDaniel-Duke boundary condition. The
latter accounts for the fact that the effective carrier mass inside the well, mi, is different from the
mass outside, m0. The energies and the charge distributions in the nanostructure are determined by
the mass discontinuity factor ␤ = mi / m0. The charge density at the interface becomes larger as ␤
→ 0. We propose a novel quantum scale ␴ ⬃ ␤2V0L2, where V0 is the barrier height and L is the well
size. The scale ␴ represents a mass modified potential strength. An asymptotic analysis shows that
the charge densities and energies of the carrier depend simply on ␴. We also propose a definition of
the penetration depth analogous to the one proposed by Garrett. Our study of tunneling reveals that
the one-dimensional analog of the Ramsauer-Townsend resonances becomes increasingly sharp and
well defined as ␤ → 0. © 2006 American Association of Physics Teachers.
关DOI: 10.1119/1.2174031兴

I. INTRODUCTION In Sec. V we discuss the tunneling of a carrier of energy E

The finite well and finite barrier are standard textbook
examples in quantum mechanics and illustrate the role of
boundary conditions.1–4 Low dimensional systems have be-
come technologically significant5–7 and are often understood
on the basis of the effective mass theory. The electronic
properties of nanostructures, that is, systems of size
1 to 10 nm, have been the subject of much study in recent
through a potential barrier of height V0. For E ⬎ V0 we dem-
onstrate that the resonances become sharper and better de-
fined as ␤ → 0.
II. BASIC THEORY IN ONE DIMENSION
An electron in a one-dimensional potential well is de-
scribed using effective mass theory by the Hamiltonian

冉 冊
times. In this paper we consider a simplified version of ef-
fective mass theory and model the nanostructure by a finite ប2 d 1 d
well or barrier. The model provides physical insight with H=− + V共x兲. 共1兲
2 dx m 共x兲 dx
*
minimal mathematical sophistication.
In Sec. II we introduce the Hamiltonian for an electron in For a position-dependent mass the appropriate Hermitian ki-
a one-dimensional potential using effective mass theory. The netic energy operator is given by the first term on the right-
system is similar to the finite potential well with one impor- hand side of Eq. 共1兲.10,11 The electron effective mass inside
tant difference; that is, the mass mi of the particle inside the the potential well, mi, is constant but differs from the effec-
one-dimensional well is different from the one outside, m0. tive mass outside the well, m0.
The potential V共x兲 in Eq. 共1兲 is given by

再 冎
Recent studies on nanostructures also make use of this effec-
tive mass theory.8,9 The usual condition on the continuity of
0 兩x兩 艋 L/2,
the derivative is replaced by the BenDaniel-Duke boundary V共x兲 = 共2兲
condition.10 V0 兩x兩 ⬎ L/2,
In Sec. III we discuss the results for the one-dimensional
where the barrier height V0 is typically between 1 and 10 eV.
finite well based on the formalism of Sec. II. We point out
The standard form of the wave function for 兩x兩 艋 L / 2 is
that nonimposition of the BenDaniel-Duke boundary condi-
tion leads to erroneous results. We examine the charge den- ␺n共x兲 = AI cos共kn,inx兲 共3兲
sity profile ␳共x兲 of the ground state of the carrier and its
for even states, and
dependence on the well size L, the barrier height V0, and the
ratio ␤ = mi / m0. Because the quantity V0L2 is a measure of ␺n共x兲 = AI sin共kn,inx兲 共4兲
the strength of the potential, we take the parameter ␴
for odd states. For 兩x兩 ⬎ L / 2 the wave function is
⬃ ␤2V0L2 to be the mass modified strength of the potential.
In Sec. IV we do an asymptotic analysis that brings out the ␺n共x兲 = BIe−kn,outx , 共5兲
essential features of the variations of the ground state energy
E1 and the ground state charge density ␳共x兲 with respect to ␴ where the wave vectors are
and L. In addition, we relate the penetration depth ␦ to the
natural length scale of the problem. It is then shown that the kn,in = 冑 2miEn
ប2
, 共6兲
charge density can be large at the well boundary in physi-
cally meaningful scenarios. and

412 Am. J. Phys. 74 共5兲, May 2006 http://aapt.org/ajp © 2006 American Association of Physics Teachers 412
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 Table I. Values of the first three bound state energies 共in eV兲 as a function of
␤. The energies for ␤ = 1.0 are identical to the standard textbook solutions
for the particle in a finite well. Note that for ␤ = 0.3 there are only two bound
冉 冊
kn,in tan kn,in
L
2
= ␤kn,out 共9兲
states and for ␤ = 0.1 there is only one. The well parameters are V0
for even states, and

冉 冊
= 10.0 eV and L = 1 nm.
L
␤ = 1.0 ␤ = 0.3 ␤ = 0.1 kn,in cot kn,in = − ␤kn,out 共10兲
2
0.29 0.60 1.1
for odd states.
1.14 2.69 ¯
The eigenvalue conditions for a naive application of con-
2.51 ¯ ¯
tinuity at the well boundary, without taking the BenDaniel-
Duke boundary condition into account, are obtained by set-
ting ␤ = 1. The difference is indicated in Table I and will be

冑
2m0共V0 − En兲
kn,out = . 共7兲
ប2
AI and BI are normalization constants. The energy eigenvalue
of the nth state is En, where n is a positive integer.
The wave function is continuous across the interface at x
= ± L / 2. The inclusion of the effective masses makes our
treatment different from the standard textbook condition on
the derivative of the wave function. Because of the variation
of the effective mass across the interface, the continuity con-
dition on the derivative of the wave function must be modi-
fied. From the form of the Hamiltonian in Eq. 共1兲, we obtain
discussed in Sec. III.
III. RESULTS
The numerical solution of Eqs. 共9兲 and 共10兲 is straightfor-
ward. We choose the parameters V0 = 10.0 eV and well width
L = 10 Å. The results for the first three bound states are pre-
sented in Table I. Our results for ␤ = 1 共column 1兲 agree with
the standard textbook solution for a particle in a finite well.
Significant deviations from the textbook solutions occur as
the value of ␤ deviates from unity. This difference is a con-
sequence of the BenDaniel-Duke boundary condition, Eq.

冏 冏 冏 冏
1 d␺n 1 d␺n
= .
mi dx x→共L/2兲− m0 dx x→共L/2兲+
Equation 共8兲 is known as the BenDaniel-Duke boundary
condition10 and is commonly encountered in the literature on
low-dimensional semiconductor structures. We will not go
into the detailed justification of Eq. 共8兲. However, the follow-
ing observations are in order: For a position-dependent mass
the form given by Eq. 共1兲 is the appropriate one because it
preserves the Hermitian nature of the Hamiltonian. The
BenDaniel-Duke boundary condition, Eq. 共8兲, is a natural
consequence of this Hermitian Hamiltonian. The condition
implies that the current continuity equation1–4 is satisfied.11
The imposition of the BenDaniel-Duke boundary condi-
tion on the wave function leads to a pair of eigenvalue con-
ditions for the even and the odd states. These are
共8兲. The deviation is most striking for ␤ = 0.1, where there is
only one bound state, namely the ground state. Note that in
共8兲
one dimension there is at least one bound state. The condi-
tion for the existence of N + 1 bound states is
N
2
␲艋 冑 ␤ m 0V 0L 2 N + 1
2ប2
⬍
2
␲. 共11兲
Equation 共11兲 is similar to the one encountered in textbooks.1
The presence of the factor 冑␤ explains the reduction in the
number of bound states by a factor of 3 for ␤ = 0.1.
We note that in several II-VI and III-V semiconductors,
the electron effective mass mi is small and hence ␤ is less
than unity. For example, for GaAs, a material useful in op-
toelectronic applications, mi is as small as 0.06me, where me
is the free electron mass.12
Figure 1 depicts the ground state charge density ␳共x兲 of

Fig. 1. The ground state charge density ␳共x兲 inside a well with parameters V0 = 1.5 eV and L = 50 Å. The profile broadens as the value of ␤ is decreased and
the value of the charge density at the surface x = L / 2 becomes appreciable. The plot is symmetric about x = 0. To facilitate easy comparison, the maximum
value of ␳共x兲 at x = 0 is set to unity for all curves.

413 Am. J. Phys., Vol. 74, No. 5, May 2006 V. A. Singh and L. Kumar 413
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 Fig. 2. The variation of the ground state charge density at the well boundary ␳共x = L / 2兲 with the mass modified strength of the potential, ␴. The well
parameters are the same as in Fig. 1. The plot fits to 12.38/ ␴0.88, in agreement with the nearly inverse linear dependence of the charge density on ␴. An
explanation for this behavior is provided in Sec. IV. We have used atomic units with m0 = ប = 1.

the carrier in the finite well. It is clear that the interface

charge density ␳共x = L / 2兲 increases as the value of ␤ is de-
creased. As will be demonstrated in Sec. IV, the interface
L ␲
k1,in =
2 2
1−
2
冋
冑␴ + 2 , 册 共17兲

charge density depends on the parameter ␴ = ␤22m0V0 / ប2L2, which yields an asymptotic expression for the ground state
the mass modified strength of the potential. Figure 2 depicts energy E1,

冋 册
this dependence on ␴ and a Levenberg-Marquardt fit13 yields

冉冊
␲ 2ប 2 2 2
L 1 E1 = 2 1 − 1/2 共18a兲
␳ ⬀ 0.88 . 共12兲 2miL ␴ +2
2 ␴
We shall investigate this dependence and the behavior of the
ground state energy E1 in the following.
⯝
␲ 2ប 2
2miL
冋4
2 1 − 1/2
␴ +2
. 册 共18b兲

The behavior of the ground state energy E1 is depicted in

Fig. 3. It is seen that as the well size L increases, E1 de-
IV. ASYMPTOTIC ANALYSIS creases. This decrease is not as pronounced as the inverse
quadratic behavior 共1 / L2兲 obtained for the infinite barrier. A
In the one-dimensional case the eigenvalue condition for Levenberg-Marquardt13 fit yields
the ground state is given by Eq. 共9兲. For very large V0, the
solution of 共9兲 for the ground state may be approximated as 1
E1 ⬀ 1.69 . 共19兲
k1,inL ␲ L
= − ⑀, 共13兲
2 2 Equation 共18b兲 suggests that the size dependence of the
ground state energy is
where ⑀ is a small positive quantity. If we substitute Eq. 共13兲
in Eq. 共9兲, we find C1 C2
E1 ⯝ − , 共20兲
␲ L2 L3
⑀= . 共14兲
␤k1,outL + 2 where C1 and C2 are constants. The second term in Eq. 共20兲
constitutes a correction term due to the finiteness of the bar-
We introduce the parameter ␴ as
rier. The increase in the energy helps to explain how the
2m0V0 2 colors of semiconductor particles change with size. Bulk
␴ = ␤2 L , 共15兲 cadmium sulphide 共CdS兲 has a band gap of 2.42 eV and is
ប2
orange in appearance. It changes color from orange to yellow
and obtain and to green as the size is reduced. The band gap of a 3.7 nm
size CdS nanoparticle is upshifted to 2.66 eV and hence its
␲ appearance is greenish-yellow. This upshift in the band gap
⑀⬇ . 共16兲 and the consequent change in color has been demonstrated in
␴1/2 + 2
several semiconductors.9,14
We substitute Eq. 共14兲 in Eq. 共13兲 and obtain We may rewrite E1 as

414 Am. J. Phys., Vol. 74, No. 5, May 2006 V. A. Singh and L. Kumar 414
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 Fig. 3. The variation of the ground state energy E versus the well width L for V0 = 1.5 eV and ␤ = 0.5. The curve fits to 17.37/ L1.69.

␲ 2ប 2 V. POTENTIAL BARRIER
E1 = , 共21兲
2mi共L + 2␦兲2
For a finite potential barrier the Schrödinger equation is
with given by

␦=
冑␴
L
. 共22兲
ប2 d 1 d␺
冉
2 dx m 共x兲 dx
* 冊
+ 共E − V兲␺ = 0, 共28兲

If we compare Eq. 共22兲 with Garrett’s,15 we find that the where 共see Fig. 4兲
penetration depth ␦ differs from the one defined in Ref. 16
by a factor of ␤. We can thus see why the charge density at
the boundary is large for small values of mi. Because ␦ scales
V= 再 V0 0 ⬍ x ⬍ L,
0 otherwise.
冎 共29兲

as 1 / 冑␤, the wave function is extended across the well walls The solution of the Schrödinger equation for E ⬍ V0 has the
and ␳共L / 2兲 is large for small ␤. form
Next, we turn our attention to the wave function and the

冦 冧
charge density. For the ground state we have Aeik0x + Be−ik0x x ⬍ 0,
␺1,in共x兲 = AI cos共k1,inx兲, 共23兲 ␺共x兲 = Ce␣x + De−␣x 0 ⬍ x ⬍ L, 共30兲
Feik0x x ⬎ L,
where the normalization constant AI is

AI = 冋 L
2
共1 + sin共k1,inL兲兲 +
1 + cos共k1,inL兲
2k1,out
册 −1/2
. 共24兲
where

␣= 冑 2mi共V0 − E兲
共31兲
Equation 共24兲 yields ប2

␺1,in共x兲 ⬇ AI cos冋 冉 冊 ␲x 2⑀x ␲x

冉 冊册 共25兲
and

冑
+ sin .
L L L 2m0E
k0 = . 共32兲
The charge density at the boundary x = L / 2 is ប2
␳ = AI2⑀2 . 共26兲 We match the wave function at x = 0 and x = L and use the
BenDaniel-Duke boundary condition. The solution of the re-
Thus, ␳共L / 2兲 is a rapidly increasing function of ⑀. In terms
sultant equations for the ratio of the transmitted to the inci-
of ␴, dent amplitude f is
␳ 冉冊
L
2
⬇
␲2AI2
␴
. 共27兲
f=
F − 4␣␤ik0e−␣L −ik L
A
=
共␣ − ␤ik0兲2
e 0 . 共33兲
Equation 共27兲 is thus consistent with the nearly inverse linear
The transmission coefficient T is 兩f兩2 and T is
dependence of ␳共L / 2兲 in Fig. 2. Because ␴ scales as ␤2, the
interface charge density is large when ␤ is sufficiently small.
This dependence implies that in equilibrium, the carriers re-
side largely at the surface and experimental observations will
T= 冋 4␣␤k0
␣ + 共 ␤ k 0兲 2
2 册 2
e−2␣L , 共34兲

be influenced by surface properties such as imperfections. where ␤ = mi / m0.

415 Am. J. Phys., Vol. 74, No. 5, May 2006 V. A. Singh and L. Kumar 415
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 The dominant factor in Eq. 共34兲 is the exponential which We match the wave functions at x = 0 and x = L and use the
depends only on the mass inside the barrier mi 关see Eq. 共31兲兴. BenDaniel-Duke boundary condition and obtain the trans-
The scaling factor ␤, which plays an important role in the mission coefficient.
potential well problem, occurs in the pre-exponential term
冏冏
F 2
1

冋 册
and has a relatively minor role. The condition for the maxi- T= = 2, 共42兲
mum value of the pre-exponential factor in Eq. 共34兲 is A 1
1+ 共␣ − 1/␣兲sin共kiL兲
2
k 0␤ = ␣ . 共35兲
where ␣ = ␤k0 / ki.
We employ Eqs. 共31兲 and 共32兲 and obtain We now investigate the case of perfect transmission for

␤2 = 冉冊␣
k0
2
=
V0 − E
E
, 共36兲
certain values of E ⬎ V0. From Eq. 共42兲, we obtain

sin2共kiL兲 冋 ␤k0
−
ki
册 2
= 0. 共43兲
ki ␤k0
which implies that
The solution of Eq. 共43兲 gives the following values of E for
1 a transparent barrier:
E= 2 V . 共37兲
␤ +1 0 n 2ប 2␲ 2
En = V0 + , 共44兲
We note that Eq. 共37兲 approaches the textbook result of E 2miL2
= V0 / 2 for ␤ = 1.
and
The case of a low effective mass within the barrier is
interesting. The transmission is a maximum when the energy 1
of the incident particle is close to the barrier. Thus, ␤ → 0 as E= V0 . 共45兲
1−␤
E → V0. Further, corresponding to the value of k0 given by
Eq. 共35兲, we obtain the maximum value of the pre- There are two solutions to Eq. 共43兲. The first, Eq. 共44兲, cor-
exponential term, namely, responds to the trignometric term, sin共kiL兲 = 0. The second,

冉冊
Eq. 共45兲, corresponds to the term in square brackets: ␤k0
k0 − ki = 0. Equation 共44兲 implies that the barrier becomes trans-
p = 4. 共38兲
␣ max parent at discrete values of E. For atomic systems these reso-
nances are known as the Ramsauer-Townsend effect.
This result is interesting because the maximum value of the The results for the transmission coefficient are depicted in
pre-exponential term is independent of the value of ␤ and is Figs. 5 and 6. For simplicity we have taken V0
the same as the standard textbook case. = ␲2ប2 / 2m0L2. Thus, the resonance condition, Eq. 共44兲, be-
The form of the solution of the Schrödinger equation for comes
the E ⬎ V0 barrier is
E n2

冦 冧
Aeik0x + Be−ik0x x ⬍ 0, =1+ . 共46兲
V0 ␤
␺共x兲 = Ce + De ikix −ikix
0 ⬍ x ⬍ L, 共39兲
Equation 共46兲 is illustrated in Fig. 5, where the resonances
Feik0x x ⬎ L, occur at E / V0 = 2 , 5 , 10, . . . for ␤ = 1 and at E / V0
= 3 , 9 , 19, 33 , . . . for ␤ = 0.5. The extra peak at E / V0 = 2 for
where ␤ = 0.5 is given by Eq. 共45兲. We also notice that dips in the

ki = 冑 2mi共E − V0兲
ប2
共40兲
transmission are more pronounced at ␤ = 0.5 in comparison
to ␤ = 1. To investigate these dips further we have sketched
the transmission coefficient for ␤ = 0.3 and ␤ = 0.1 in Fig. 6.
The resonances are sharper and increasingly well defined for
and
␤ = 0.1. The sharpness of the resonances suggests the possi-

k0 = 冑 2m0E
ប2
. 共41兲
bility of designing materials with narrow energy windows.
Note also that the resonances occurring in Fig. 6 agree with
Eq. 共44兲.
As mentioned, there occurs an anomalous resonance sug-
gested by Eq. 共45兲. For ␤ → 1 the solution reduces to the case
for which the BenDaniel-Duke boundary condition is not
required. For perfect transmission in such a case, E Ⰷ V0,
indicating that the barrier becomes unimportant for large E.
For ␤ Ⰶ 1, we obtain E → V0, indicating that when the effec-
tive mass inside the barrier is very small, barrier penetration
is possible with minimal energy cost.

VI. DISCUSSION

Fig. 4. Tunneling of a carrier of energy E. The height of the potential barrier In recent years the finite well and finite barrier have be-
is V0. The effective mass of the carrier is m0 in regions 1 and 3 and is mi in come important in the context of low-dimensional semicon-
region 2. ductor structures.16 In these systems the materials across the

416 Am. J. Phys., Vol. 74, No. 5, May 2006 V. A. Singh and L. Kumar 416
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 Fig. 5. The transmission coefficient for ␤ = 1 and ␤ = 0.5. Note the two closely spaced peaks for ␤ = 0.5.

interface are distinct, both in terms of the band gap and band
structure. Although the former results in a finite barrier/well,
the latter yields different effective masses.
The continuity of the derivative of the wave function is
replaced by the BenDaniel-Duke boundary condition, Eq.
共8兲, because the effective masses are different across the in-
terface. The significance of the BenDaniel-Duke boundary
condition is illustrated in Table I, where the energies of the
one-dimensional finite well are listed.
We have proposed a novel quantum scale, ␴ in Eq. 共15兲,
the mass modified strength of the potential. This scale may
play an important role in realistic problems involving

Fig. 6. The transmission coefficient for ␤ = 0.1 and ␤ = 0.3. Note that the resonances become sharp for small values of ␤.

417 Am. J. Phys., Vol. 74, No. 5, May 2006 V. A. Singh and L. Kumar 417
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 nanostructures.17 The concept of a penetration depth ␦ pro-
vides a readily interpretable length scale.15 Our model relates
this scale to a natural length scale L through the unifying
parameter, ␴ 关see Eq. 共22兲兴.
The pronounced dips in the transmission for E ⬎ V0 and
small ␤ 共Fig. 6兲 suggest the possibility of designing materials
that are energy filters. Such energy “monochromators” could
have practical use. See Ref. 18 for a description of resonant
tunneling diodes. In these structures the barrier heights are
modified by the applied voltage and the throughput current is
monitored. Figure 5 suggests that for small ␤, the current
would exhibit sharp dips and there would be large negative
differential conductance. We hasten to note that these obser-
vations are based on a very simplified model.
We hope that the pedagogical nature of the present work
may be useful to students of elementary quantum mechanics.
The extension to two dimensions and the incorporation of a
transverse magnetic field should be of relevance given the
present interest in the two-dimensional degenerate electron
gas.6
ACKNOWLEDGMENTS
This work was supported by the National Initiative on
Undergraduate Science 共NIUS兲 undertaken by the Home
Bhabha Centre for Science Education 共HBCSE-TIFR兲,
Mumbai, India.
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418 Am. J. Phys., Vol. 74, No. 5, May 2006
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