Thermal Issues in Emerging Technologies, ThETA 3, Cairo, Egypt, Dec 19-22nd 2010
MOLECULAR DYNAMICS SIMULATIONS OF OBLIQUE PHONON SCATTERING AT
SEMICONDUCTOR INTERFACES
Javier V. Goicochea1, Bruno Michel1 and Cristina Amon2
1
IBM Research GmbH, Zurich Research Laboratory, 8803 Rüschlikon, Switzerland
2
Department of Mechanical and Industrial Engineering, University of Toronto, Toronto, ON,
M5S 1A4, Canada
Abstract
Equilibrium molecular dynamics simulations are used
to determine the transmission probability of oblique
phonons scattering on flat and rough surfaces. The
transmission is determined from the total energy
change of the materials comprising the interface. We
consider semiconductor films of silicon (Si) and
germanium (Ge) as interfacing materials. A symmetric
sawtooth (triangular) structure of varying height
(similar to that analyzed in Appl. Phys. Lett., 93(8),
2008) is used to introduce surface roughness. We have
found that the transmission is a strong function of the
phonon incident angle, frequency, mass ratio of the
comprising semiconductors and roughness height. An
interesting behavior in the transmission probability is
observed with the introduction of controlled surface
roughness. Low frequency phonons can have
transmission values higher that those predicted in the
acoustic limit. Conversely, they decrease significantly
for high frequency phonons. Maximum and minimum
values in the transmission probability are found for
surface roughness of 4.34 nm height.
1. Introduction
At scales comparable to or below the mean free path of
phonons, the scattering of phonon with boundaries is
one of the main sources of thermal resistance leading
to a significant reduction in the in-plane and out-of-
plane thermal conductivity of semiconductor materials.
While in some situations the reduction of the thermal
conductivity can be beneficial, such as for
thermoelectric devices using silicon nanowires [1]; this
reduction can significantly deteriorate the performance
and reliability of other electronic devices, such as SOI
transistors [2-4]. In particular, when the phonon-
boundary scattering also increases the thermal
boundary resistance and reduces the ability of a
particular device to dissipate heat.
The strength of phonon-boundary scattering is related
to a large variety of factors, such as, propagation angle,
frequency of incident phonons, surface roughness,
temperature and the phonon density of states of the
participant surfaces. It is well known that surface
roughness plays an important role in controlling the
thermal conductivity of semiconductors [5],[6].
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When phonons scatter with boundaries, they can be
reflected, absorbed and transmitted through the
interface. Depending on the actual dimensions of the
semiconductor layer, the roughness and structure of the
interface, can promote specular or diffuse phonon
reflection. Specular phonon-boundary scattering can
lead to in-plane thermal conductivity values relatively
insensitive to the thickness of the film [4],[7]. On the
other hand, artificially-created surface roughness not
only can promote diffusive phonon-boundary
scattering but also backscattering [1], thus reducing the
in-plane thermal conductivity of the film without
significantly affecting its electrical properties (as
desired for thermoelectric materials). Moore et al. [1]
have suggested that phonon backscattering is produced
at sawtooth interfaces and is responsible for
suppressing the thermal conductivity of silicon
nanowires below its diffuse surface limit [1],[5].
Different analytical and numerical tools of varying
complexity have been used to calculate the
transmission probabilities of phonons at surfaces,
including: elasticity theory, lattice dynamics and
molecular dynamics under the acoustic (AM) and
diffusive mismatch (DM) models [8]. In the acoustic
mismatch model, the interface resistance is produced
due to a difference between the acoustic impedances,
Z = ρ v , of the materials in contact, where ρ is the
density and v is the sound velocity of the material.
Likewise, in the diffuse mismatch model, phonons are
diffusely scattered at the interface and the transmission
probability is a function of the phonon vibrational
density of states and group velocity. The larger the
thermal mismatch between the materials in contact, the
larger the thermal boundary resistance [8].
Previous (lattice and molecular dynamics) phonon-
boundary scattering studies have shown that there is
correlation between the average phonon transmission
and the density of states ratio of participating materials,
that phonon transmission probabilities are a strong
function of the frequency and surface roughness [9],
and that there is a significant acoustic-optical mode
conversion at high phonon frequencies between the
interacting semiconductors [10],[11].
In this work, we study the scattering of oblique phonon
wave packets of different frequency and incident angle
on interfaces of different roughness and composition.
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 MDS of Oblique Phonon Scattering at Semiconductor Interfaces, Goicochea et al.
Despite the lattice dynamics method is several order of
magnitude faster than molecular dynamics, their
application for complex geometries is very challenging
since it requires the solution of the dynamical matrix
for the materials comprising the interface. Here, we
analyze the oblique phonon scattering in terms of their
transmission probability determined using molecular
dynamics simulations along with the wave packet
method [10]. For equivalent molecular system it has
been shown that the lattice and molecular dynamics
results converge to the same transmission values.
While at low temperature the scattering is elastic, MD
is able to account for inelastic scattering at higher
temperatures [12]. Note that the wave packet method is
limited to low temperature behavior.
To the best of the our knowledge, this is the first time
oblique phonon scattering is studied using molecular
dynamics including surface roughness. Understanding
the scattering behavior of oblique phonons at interfaces
with different roughness and compositions is important
for the design of semiconductor-based thermoelectric
devices and of next-generation transistors. Furthermore,
the results could be used in multiscale,
multidimensional hierarchical models of heat transfer
tailored for semiconductor-based electronic devices [4].
2. Methodology
To analyze the scattering of phonons at interfaces, we
use the methodology presented by Schelling et al. [11].
For this, longitudinal acoustic (LA) phonon wave
packets of oblique propagating direction and frequency
are scattered at semiconductor interfaces of different
roughness. The phonon-boundary scattering is
analyzed in terms of the transmission probability of the
incident wave packet. This is computed from the total
energy change of the participating semiconductor
materials using a molecular domain composed of
4x8x1000 unit cells (i.e. 256000 atoms) in x, y and z.
The system is contained within a rectangular box of
21.72, 21.72, 5430 Å and periodic boundary conditions
are used in all directions to avoid surface effects.
As shown in Fig. 1, the molecular domain is divided in
two sections. The wave packet is created in section A
and is allowed to propagate towards the interface. Two
semiconductor materials are considered for sections A
and B. These correspond to silicon (mSi = 28.09
g/mol) and germanium (mGe = 72.64 g/mol). In
addition, for validation purposes we also consider that
section B is composed by a hypothetical semiconductor
whose mass is four times that of silicon (following
previous studies conducted by Schelling [11], Zhao
[12] and Sun [9]). The lattice parameter of both
materials is set equal to 5.43 Å. The impact of the
lattice mismatch is small compared to that of the mass
difference [11].
2 ThETA3_054
1000 unit cells
8 unit
cells B A B
[010] interface interface
[001] 500 unit cells
Figure 1: Details of the molecular domain and
location of the interfaces used to determine the
transmission probability.
Each wave packet (Eq. 1) is formed from the linear
combination of system vibration eigenstates, whose
frequency and polarization vector are obtained from
the diagonalization of the dynamical matrix [11].
Atoms forming the wave packet are displaced from
their equilibrium position according to:
r r r r r
u (lκ ) = Ae (κ | k j ) exp[ik ⋅ ( z n − z 0 ) − iω j (k ) t ] ∗
exp[−( z n − z0 ) 2 / ξ 2 ]
…(1)
Eq. 1 describes the displacement from equilibrium of
the κ-th atom in the l -th primitive cell, as function of
the displacement amplitude A , phonon polarization
r r r
vector e (κ | k j ) , wave vector k and phonon branch j
(i.e. optical or acoustic). The extension of the wave
packet is controlled by the second exponential term.
This term decays to zero as ( z n − z 0 ) 2 > ξ 2 , where z 0
is the center of the wave packet, z n is the equilibrium
position of the κ-th and ξ defines the spatial width of
the wave packet in the z direction. In our case, all wave
packets span over more than 200 unit cells leading to a
narrow width in the wave space. The initial velocity of
the wave packet is obtained from the time derivative of
Eq. 1.
As shown in Eq. 2, the elements of the dynamical
matrix are obtained from the spatial derivatives of the
interatomic potential employed. In our case, this
corresponds to the Stillinger-Weber (SW) potential
[13]. The dynamical matrix is Hermitian and has
dimensions 3n * 3n , its eigenvalues are the squared
frequencies of the normal modes and its eigenvectors
determine the corresponding pattern of atomic
displacements. For a crystal with n atoms in primitive
unit cell there will be 3n branches, 3n − 3 optical and
3 acoustic branches. For silicon and germanium n = 2.
Normal modes exhibit three polarizations, one
longitudinal and two transverse.
r
Dα , β (κκ '| k ) = (mκ mκ ' )−1 / 2 ∗
∑Φ αβ (lκ ; l ' κ ' ) exp{ − i kr ⋅ [x(l) − x(l')] }
…(2)
 MDS of Oblique Phonon Scattering at Semiconductor Interfaces, Goicochea et al.
2.1 Simulation details
Once the dynamical matrix is solved and the phonon
frequencies and polarization vectors are determined,
the wave packet is created. To calculate the total
energy change due to the scattering of the packet at the
interface, we perform molecular dynamics simulations
using an NVE (i.e. constant number of particles,
volume and energy) ensemble. To ensure global energy
conservation in the molecular domain a time step of 0.5
fs is selected. The total simulation length is 200 ps and
the data is collected every 100 steps. All MD
simulations are performed using LAMMPS [14]. The
selected time step leads to energy conservation errors
lower than 1x10-7 and no changes in the transmission
are observed using larger time steps.
No surface
[010] [041] [042] [043] [044] roughness
(b) A B
[034]
[024] δ y = 2 unit cells
[014] (c) A B
(a) θ [001]
δ z = 2 or 4 unit cells
Figure 2: Details of the phonon propagation
directions and surface structures studied.
2.1 Study cases
After validation of our wave packet model, two study
cases are analyzed. In the first one, oblique propagating
phonons scatter on a flat interface (as those shown in
Figs. 2a and b). Two mass ratios (mB/mA = 2.59 and
mB/mA = 4.0) and four phonon directions are
considered: [001], [014], [044] and [041] (i.e. θ = 0°,
14.04°, 45° and 75.96°). In the second case study, we
introduce surface roughness. As depicted in Fig. 2c, the
interface is modified with symmetric sawtooth (SS)
roughness, whose characteristic width δy is fixed
(equal to 2 unit cells) and height δz is varied between 2
and 4 unit cells. Again, four phonon directions are
considered. For both study cases the mass of material
A corresponds to that of silicon where the wave packet
is created.
3. Results
Fig. 3 shows the frequency-dependent transmission
probability for incident LA wave packets propagating
in the [001] direction (i.e. perpendicular to the interface,
θ = 0°). The reflection of wave packets at the interface
occurs due to the different acoustic properties of the
involved materials.
For different mass ratios (r = mB/mA) and in the limit of
low frequencies where the AM assumption is valid
( ω → 0 ), it can be shown that the transmission
probability between A and B is given
by: T AB = 4 r /(1 + r ) 2 . Hence, for r equal to 2.59
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and 4, TAB is 0.9454 and 8/9, respectively. As shown
in Fig. 3, for ω → 0 the agreement with the theoretical
values is excellent.
As the frequency increases, the AM model is not
longer valid and the transmission coefficient decreases
continuously. For a flat interface, the change in the
transmission probability depends now on the phonon
density of states and group velocities of the incident
and transmitted wave packets [11]. For different mass
ratios, the maximum vibration frequency of B defines
the cutoff frequency where phonons can be transmitted
through the interface (i.e. TAB > 0 for
ωB ,cutoff = ωA,max / r ). It can be seen that our results
compare very well with those reported by Schelling et
al. [10], who used a one-dimensional chain model and
molecular dynamics the same case of study; validating
in this way our wave packet model.
1
Transmission coefficient 0.8
0.6
0.4
mB/mA = 4, CM
0.2 mB/mA = 4, MD
mB/mA = 4
mB/mA = 2.59
0
0 5 10
Frequency (Hz) x 10
12
Figure 3: Transmission coefficients of wave packets
with [001] propagation direction scattering on a flat
surface as function of frequency. Semiconductor
materials having mB/mA = 2.59 (i.e. Ge/Si) and
mB/mA = 4 (hypothetical material) are considered.
Solid line and circles correspond to results from a
one-dimensional spring model and molecular
dynamics simulations reported in [10], respectively.
Figs. 4a and 4b show the frequency-dependent
transmission probability of LA wave packets with
different incident angles and mass ratios scattering also
on a flat interface. It can be seen that when the wave
packet incident angle is not perpendicular to the
surface, there is a clear reduction of the transmission
probability and its value becomes a strong function of
the incident angle. The reduction is notable for
phonons having a propagating angle equal to θ =
75.96° (or [041] direction) and in particular for mB/mA
= 4.
For smaller θ angles the reduction in the transmission
probability is less dramatic and follows the behavior of
propagating phonons in the [001] direction. Note that
despite the [041] and [014] directions are symmetric
with respect to the diagonal direction (i.e. [044]), their
associated transmission coefficients differ significantly.
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 MDS of Oblique Phonon Scattering at Semiconductor Interfaces, Goicochea et al.

1
α β=θ-α
Transmission coefficient

0.8 θ

0.6
A B β’= θ + α
0.4 α = 45° or 63.43°
mB/mA = 2.59, EXT
[001], mB/mA = 2.59

0.2 [014], mB/mA = 2.59
[044], mB/mA = 2.59
[041], mB/mA = 2.59
0
0 5
Frequency (Hz)
1 [001] and [044] direction exhibit a significant
Transmission coefficient
Figure 5: Effective scattering angle of a wave packet
propagating with a given θ direction.
10 Furthermore, there is marked difference in the behavior
x 10
12
of transmission probably as a function of frequency for
this type of roughness; wave packets propagating in the
reduction in transmission values as the frequency is

0.8 increased (i.e. ω > 3 THz) as compare to a flat

interface (see. Fig. 4a). For oblique wave packets their
transmission value reduces even more when the
0.6
roughness height is larger (i.e. δz = 4 unit cells).

0.4 1
mB/mA = 4, CM
[001], mB/mA = 4
Transmission coefficient

0.2 [014], mB/mA = 4 0.8

[044], mB/mA = 4
[041], mB/mA = 4
0 0.6
0 5 10
Frequency (Hz) x 10
12
mB/mA = 2.59, EXT
0.4
[001], mB/mA = 2.59, NSR

Figure 4: Transmission coefficients of oblique wave [001], mB/mA = 2.59, SR2

packets scattering on a flat surface (no surface 0.2 [001], mB/mA = 2.59, SR4
[044], mB/mA = 2.59, SR2
roughness). (a) mB/mA = 2.59, (b) mB/mA = 4. Solid [044], mB/mA = 2.59, SR4
line and squares correspond to results from a one- 0
dimensional spring model [10] and our molecular 0 5 10
dynamics results, respectively. The dotted line in (b) Frequency (Hz) x 10
12

corresponds to extrapolated values of the one-

dimensional spring model for mB/mA = 2.59.
As we shall see next, for a symmetric sawtooth
(hereafter sawtooth) interface the reflected and
transmitted phonons also depend on the characteristic
size of the surface roughness. For a flat interface the
incident angle and the propagating direction are the
same (as a shown in Fig. 5), however, for a sawtooth
interface the effective scattering angles β and β '
depend on both θ and α . Note that on each sawtooth
surface the effective scattering angles β and β '
(measured perpendicularly from the sawtooth
interface) differ by 2 α .
In Figs. 6 and 7, it is quite interesting to note that for
wave packets propagating with θ = 0° the value of the
transmission probability at low vibrational frequencies
(i.e. ω < 3 THz) is higher than that for a flat interface.
This increase in the transmission probability might be
related to the existence of additional vibrational modes
(not present in a flat interface) created in B due to the
shape of the interface.
Figure 6: Transmission coefficients for
perpendicular (circles) and θ = 45° [044] wave
packets (triangles) scattering on a rough Si-Ge
interface (mB/mA = 2.59) The dotted line shows
extrapolated values of the one-dimensional spring
model. Solid squares are molecular dynamics
results.
As shown in Fig. 7, for a mass ration of 2.59 the
change in the transmission values is not a monotonic
function of the surface roughness. At low frequencies,
the increase in the roughness height produces an
increase in the transmission probability. Conversely,
the transmission values reduce at higher frequencies.
For a characteristic width of δy = 2, the (near)
maximum or minimum values in the transmission
probability occurs at δz = 8.
This behavior has important implications on the value
of the thermal conductivity and interface resistance of
silicon thin films. First, the thermal conductivity of the
film will reduce due to the increase in the phonon-
boundary scattering and backscattering. Second,
additional conversion is required for a particular device

4 ThETA3_054
 MDS of Oblique Phonon Scattering at Semiconductor Interfaces, Goicochea et al.
to dissipate heat. This is particular important for hot
spots generated in optical phonons due to Joule heating,
since, the heat will not be dissipated or transmitted
through the interface unless phonon conversion
processes take place.
1 2
Transmission coefficient
0.9
0.8
0.7
0.6
0.5 [001], mB/mA = 2.59, ω = 6.92 THz
[001], mB/mA = 2.59, ω = 1.54 THz
0.4
0 10 20
Surface roughness height (unit cells)
Figure 7: Transmission probability as function of
sawtooth height (δz = 0, 2, 4, 8, 16, 24 and 32) for
different wave packets. The dotted line represents
acoustic limit value.
Since the presence of a sawtooth surface opens the
possibility to diffuse reflections and backscattering [1],
below we analyzed the change of the incident and
reflect kinetic energies associated to x, y and z. Note
that for a flat interface and at low temperatures where
the molecular system behaves harmonically, all
reflected and transmitted phonons have the same
frequency, and wave vector in the x and y directions
[11] (this is known as the elastic limit). For perfect
Si/Ge flat interfaces, Landry et al. [12] have estimated
that the transition between elastic to inelastic scattering
occurs around 500 K.
Fig. 8 shows the behavior of the kinetic energy for
each direction in A. For a perpendicular wave packet
(i.e. θ = 0°), it can be observed that the sawtooth
roughness (δz = 4) reflects wave packets with
velocities in the x and y directions (which are not
present in the incident wave packet). The increase in
the kinetic energy in the x and y directions is observed
after 20 ps, which corresponds to the scattering of the
wave packet with the sawtooth interface. Note that the
interaction time of the incident wave packet with
material B takes approximately 10 ps. We have found
that the increase in the reflected kinetic energy in x and
y starts at phonon frequencies greater than 3 THz and it
can represent up to 1/6 of the total incident kinetic
energy (in particular when the transmission probability
is low). We believe that the reflection of wave packets
in other directions is an indication of mode conversion.
4
x 10
10
Kex
8 Key
Kinetic Energy (eV)
Kez
6
Vz > 0
4
2
2 2
Vx , Vy > 0
0
0 10 20 30
Time (ps)
Figure 8: Kinetic energy in the x, y and z directions
as function of time in A and B (interface region
only).
30
4. Summary and outlook
In this work, we have used equilibrium molecular
dynamics simulations to determine the transmission
probability of oblique phonons scattering on flat and
rough surfaces. Phonons are represented by wave
packets located in the center of a silicon film. The
transmission probability is determined from the change
on the total energy of each material comprising the
interface. Surface roughness is introduced with a
sawtooth structure of varying height and composed of
two different materials. The estimation of the
transmission values is conducted considering two mass
ratios corresponding to Ge/Si and a hypothetical
material whose mass is four times that of silicon. Only
longitudinal acoustic phonons were considered in the
study.
The transmission probability is a strong function of the
incident angle, mass ratio and that the values of the
transmission significantly change when surface
roughness is introduced. The reduction of the
transmission values is significant at high frequencies as
compared to the scattering of phonons on flat interfaces.
Furthermore, the sawtooth roughness promotes the
reflection of phonons with different directions and
velocities not present in the incident wave. The change
in the transmission values is a not monotonic function
of the height of the sawtooth roughness. The
transmission typically exhibits a maximum or
minimum value that depends on the phonon frequency
and roughness height. The maximum values can be
even higher than those corresponding to the acoustic
limit ( ω = 0). Based on these results, further
confirmation on the reduction of thermal conductivity
below the diffusive limit for different silicon thin films
and interface structures is in progress.
5. Acknowledgments
The authors would like to thank Alessandro Curioni
and Ming Hu for discussions and recognize the support
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 MDS of Oblique Phonon Scattering at Semiconductor Interfaces, Goicochea et al.

of European Commission under the Nanopack project

of the Seventh Framework Programme (2007-2013)
and from the BGP team of the Ecole Polytechnique
Fédérale de Lausanne.

6. References
[1] Moore, A.L., Saha, S.K., Prasher, R.S. and Shi, L.,
“Phonon Backscattering and Thermal Conductivity
Suppression in Sawtooth Nanowires,” Appl.Phys.Lett., 93(8),
2008, p. 3 (083112).
[2] Narumanchi, S.V.J., Murthy, J.Y. and Amon, C.H.,
“Submicron Heat Transport Model in Silicon Accounting for
Phonon Dispersion and Polarization,” ASME J. Heat Transf.,
126(6), 2004, pp. 946-955.
[3] Escobar, R. and Amon, C.H., “Influence of Phonon
Dispersion on Transient Thermal Response of Silicon-on-
Insulator Transistors Under Self-Heating Conditions,” ASME
J. Heat Transf., 129(7), 2007, pp. 790-797.
[4] Goicochea, J.V., Madrid, M. and Amon, C.,
“Hierarchical Modeling of Heat Transfer in Silicon-Based
Electronic Devices,” ASME J. Heat Transf., 132(10), 2010, p.
11 (102401).
[5] Hochbaum, A.I., Chen, R., Delgado, R.D., Liang,
W., Garnett, E.C., Najarian, M., Majumdar, A. and Yang, P.,
“Enhanced Thermoelectric Performance of Rough Silicon
Nanowires,” Nature, 451(7175), 2008, pp. 163-167.
[6] Gomes, C., Madrid, M., Goicochea, J.V. and Amon,
C.H., “In-Plane and Out-of-Plane Thermal Conductivity of
Silicon Thin Films Predicted by Molecular Dynamics,”
ASME J. Heat Transf., 128(11), 2006, pp. 1114-1121.
[7] Narumanchi, S.V.J., Murthy, J.Y. and Amon, C.H.,
“Boltzmann Transport Equation-Based Thermal Modeling
Approaches for Hotspots in Microelectronics,” Heat and
Mass Transfer, 42(6), 2006, pp. 478-491.
[8] Swartz, E.T. and Pohl, R.O., “Thermal Boundary
Resistance,” Reviews of Modern Physics, 61(3), 1989, pp.
605-668.
[9] Lin Sun and Murthy, J.Y., “Molecular Dynamics
Simulation of Phonon Scattering at Rough Semiconductor
Interfaces,” Thermal and Thermomechanical Phenomena in
Electronic Systems (ITHERM), 2008, pp. 1078-1086.
[10] Schelling, P.K., Phillpot, S.R. and Keblinski, P.,
“Phonon Wave-Packet Dynamics at Semiconductor
Interfaces by Molecular-Dynamics Simulation,” Appl. Phys.
Lett., 80(14), 2002, pp. 2484-2486.
[11] Zhao, H. and Freund, J.B., “Lattice-Dynamical
Calculation of Phonon Scattering at ideal Si-Ge Interfaces,” J.
Appl. Phys., 97(2), 2005, p. 7 (024903).
[12] Landry, E.S. and McGaughey, A.J.H., “Thermal
Boundary Resistance Predictions from Molecular Dynamics
Simulations and Theoretical Calculations,” Phys. Rev. B,
80(16), p. 11 (165304).
[13] Stillinger, F.H. and Weber, T.A., “Computer
Simulation of Local Order in Condensed Phases of Silicon,”
Phys. Rev. B, 31(8), 1985, pp. 5262-5271.
[14] Plimpton, S., “Fast Parallel Algorithms for Short-
Range Molecular Dynamics,” Journal of Computational
Physics, 117(1), 1995, pp. 1-19.

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