The DAMOCLES Monte Carlo Device Simulation Program

Steven E. Laux and Massimo V. Fischetti+

IBM Research Division, T. J. Watson Research Center
Yorktown Heights, NY 10598
Abstract: The DAMOCLES program (Qevice Analysis using Monte ~ar!o ~t
Poi~son solver) brings together an advanced Monte Carlo transport model
where carriers move in a self-consistent electric field, and a flexible represen-
tation of the two-dimensional device geometry and doping. The result is a single
simulation code capable of treating a multitude of device types (MOSFET,
MESFET, Bipolar, HEMT) and semiconductors (electrons in Si, Ge, unstrained
SiGe, GaAs, InP, AlAs, InAs, GaP, AlGaAs, InGaAs, GalnP; holes in Silo An
associated interactive graphics package facilitates the interpretation of the sim-
ulation results.
For purposes of this workshop, rather that dwell on our accomplishments
and successes, we chose rather to summarize our work in the area of Monte
Carlo device simulation, and then focus on some failures and work in progress.
The DAMOCLES Program
Uniting a solution of the Boltzmann transport equation (BTE) obtained
via a Monte Carlo method with a self-consistent solution of the Poisson equation
(dubbed Monte Carlo device simulation) has become a bona fide alternative to
so-called "drift-diffusion" or "hydrodynamic" formulations of the device simu-
lation problem. The Monte Carlo solution to the BTE does not suffer from
limiting assumptions surrounding the parameterized form and/or moment ex-
pansion of the distribution function, nor from the lumping of the microscopic
physics into transport parameters such as mobility, diffusion constant. and
sundry relaxation times. For these reasons, the method is considered a superior
description of (semi-classical) transport in small devices. For an introduction
to the Monte Carlo method with applications to device simulation. see [1,2].
Our use of the Monte Carlo method for device simulation as implemented
in the DAMOCLES program is detailed in the literature [3-12]. In the follow-
ing paragraphs, we simply provide a guided tour of our work in this area.
Wanting for space, we essentially reference only our own work; please consult
the many references in the papers we cite to appreciate the breadth and depth
of this field. While our approach is conventional in many aspects. we differen-
tiate our work from that of others in three aspects [3]: (i) the kinetic energy-
wavevector relationship of the semiconductor is obtained directly from a full
pseudopotential band structure calculation. This was first done by the group at
the University of Illinois [13]. Our program contains an adjustable transition
between the tabulated full band structure and a non-parabolic analytic ex-
pression invoked near conduction band minima to allow low energy electrons to
be accurately described in a minimum of computer time. (ii) Scattering rates

t with thanks to W. Lee, S. Tiwari, E. Crabbe, D. Cole and D. Frank, our illus-
trious user community within IBM.

K. Hess et al. (eds.), Computational Electronics

© Springer Science+Business Media New York 1991
88

between carriers and the lattice, impurities, or other carriers are computed from
the Fermi Golden Rule consistently with the density-of-states of the full band
structure. Together with (i), this attempts to describe medium- and high-energy
carriers in a consistent and accurate way. (iii) The Poisson equation is solved
sufficiently often in time to resolve the plasma oscillations present especially in
heavily doped regions of the device. This requires the Poisson equation be
solved every t:.t < Y,w pl = Y-zJm'efe 2n ~ 18 x (n/10 18 cm- 3 )-'" fsec in silicon.
This renders the calculation stable, as well as introduces a semi-classical ap-
proximation to pI as mons [3]. Time steps we employ are generally 0.2-0.5 fsec.
In addition to these three ma-
jor points, we have developed 1200,-------------..,
a novel extension of a tech- o c Soi-Holosz et 01.
nique for statistical enhance- • • 1A0NTE CARLO
ment of rare events described
by Phillips and Price [14],
which we discuss in [10].
DAMOCLES was first
used to simulate silicon
n-MOSFETs in early 1988,
with special emphasis placed
on comparing transconduc- 200~-~-~-~-~--~-~
tance predicted by the model 0.00 0.05 0.10 0.15 0.20 0.25 0..30
with measurements from small IAETAlLURGICAl CHANNEL LENGTH v.m)
n-MOSFETs fabricated in our
laboratory [15]. Calculations ·Figure I Transcondllclance of slIhmicron Si n-MOSFETs
were performed at both 300 al 77 and 300 K. compared 10 the experimental data of
and 77 K, and good agree- Sai Halasz. el al. 115 J
ment was obtained between model and experiment, as is evident in Fig. I.
These calculations gave further evidence of velocity overshoot in submicrometer
silicon n-MOSFETs [4]. Immediately thereafter, the unipolar electron trans-
port model was enhanced to conditionally permit unipolar hole transport studies
in silicon as well. This is first reported in [5], where idealized p-MOSFETs were
modeled.
The importance of band-structure and short-range carrier-carrier scatter-
ing to hot-electron degradation in Si MOSFETs has been discussed in [6].
Particularly noteworthy is a prediction by the model that very high energy tails
of the distribution function at the drain end of an n-MOSFET are different with
and without short- and long-range Coulomb interaction effects. Plasma losses
tend to shift the distribution lower in energy, yet the short-range single-particle
collisions enhance the population at the very highest energies. The effort ex-
pended to include not only band-structure but also Coulomb interaction effects
into the model does make a difference: MOSFET reliability aspects, especially
gate current, are sensitively related to the precise ingredients present in the
model!
In early 1989, DAMOCLES was restructured to permit simultaneous
conduction and valence bands, thereby implementing a true bipolar device
 89

model. First ever simulations of npn and pnp silicon bipolar junction transistors
with both Monte Carlo electrons and holes have been reported in [7,8]. The
r -valley maximum in the silicon valence band is tabulated on a finer mesh than
generally employed for our band structure discretizations (0.0125 x 2'TT / a ver-
sus 0.05 x 2'TT/a k-vector step size, where a is the lattice constant); this proved
necessary given the highly non-parabolic, warped nature of the r maximum .
........
[ 1500 ~"O 0 n-Si o n-Si
p-Si v.
"- ·····v
$
ll.
o n-GaAs c " p-Si
0 n-GaAs
lLJ
1000 '0 0 n-lnP v 0 n-lnP
u V n-lnGaAs v n-lnGaAs

~
' ... fJ
... ___ x n-Ge x n-Ge
~
u .......................
fI

:::> ......... 0, .... ~

Cl
z 500 0,
0
u

g (0) 77 K (b)
Vl

0
0 0.05 0.10 0.15 0.20 0.25 0.30 0 0.05 0.10 0.15 0.20 0.25 0.30
METALLURGICAL CHANNEL LENGTH (p.m)
Figure 2 Transconductance of submicron MOSFETs at (a) 77 and (b) 300 K. nominally the same
in structure but with different semiconductors as the substrate.

Besides silicon, a number of binary and ternary III-V semiconductors

have been introduced into the model. Introducing a new semiconductor requires
the calculation of a band structure, and the selection of deformation potentials
which together fit homogeneous experimental data such as velocity-field and
ionization coefficient-field characteristics. The procedure has been carefully
documented in [II]. Two Ill-V devices structures have been investigated:
GaAs MESFETs [10] (this reference also gives many examples of the interac-
tive graphics packaged developed to display DAMOCLES results), and fictitious
III-V n-channel MOSFETs derived by replacing a silicon substrate with the new
semiconductor and otherwise altering the device design as little as
possible [7,9.12]. This permits differences in device performance attributable
to the semiconductor to be easily differentiated. Our results can be summarized
in Fig. 2, where MOSFET transconductance becomes remarkably similar for
many different semiconductors (In-based compounds excepted) for ~0.1 JLm
channel length. Taking transconductance as a measure of logic switching speed
(all devices charge the same load capacitance due to wiring), a "universal" be-
havior exists between the different semiconductors. GaAs does not outperform
Si, primarily due to intervalley transfer; the In-based compounds are superior in
this regard.
Failures
By failures we intend to discuss aspects of our work on Monte Carlo de-
vice modeling where improvement is genuinely required. First, calculating de-
vice terminal currents has proven very difficult by "straightforward" methods,
namely, monitoring particle flux crossing device contacts as a function of time.
Because of the physical ingredients contained in our model, the computation is
90

rather slow, something like 1-7 cpu days per single dc bias point calculated.
Computation speed is related primarily to three things: physical rigor of the
model, number of superparticles present, and time interval simulated. We choose
not to compromise on the rigor of the model, and the time interval simulated is
dictated by the device structure, being at least as long as the duration of the
device switching transient (generally longer to gather "steady-state" behavior
statistics after the transient). This leaves only the number of superparticles as
the parameter to adjust in order to reduce the computer time required; reducing
the number of particles results in noisy currents. In general, our calculations use
10-15k particles, which is significantly fewer than other workers use. In devices,
there is a second consideration: contacts are often in regions of heavy doping.
A low field is accordingly present in this region of high conductivity. The car-
riers near the contact are therefore traveling at very ·Iow average velocities
compared to their thermal motion; this makes contact currents even noisier.
Our present solution is crude: in MOSFETs, we assume only two contacts carry
current (source and drain) and we perform spatial averaging in the channel of
the product of density and velocity to deduce steady-state current. In a bipolar
transistor, the approach is the same, and we additionally hope that the base
current is small compared to the emitter and collector currents. Simply stated,
currents are only readily calculable where there are many superparticles and
where particle drift velocities are comparable to thermal velocities, and this
rarely happens near contacts! Experiments with Gaussian "pill-boxes" to relo-
cate where contact currents are actually calculated has been of some help, but
not nearly enough.
..,,.... IE I B C loE BASE >1 ..,.......
I 10,g I
Eu vlIE-C.g V - - Brooks-Herring 4xl0 17 E
.............. Ridley u
'-" Vee -lo6 V '-"

~
in 10 18 3xl0 17 E
(J)
z z
W
0 2xl0 17 W
0
Z 10 17 Z
0 lxl0 17 0
0:: ""
0::
~ (b) f-
u
w
U
w
....J 10 16 0 ....J
W 0 0.1 0.2 0.3 0.4 0.05 0.10 0.15 0.20 w
DISTANCE ()Lm) DISTANCE ()Lm)

Fi)!ul"e 3 Liectron dL'nsity in a 1ll0l1L'1 Si npn transistor at 300 K; the metallur)!iL'al hasL' width is
I.'iOO A. Results on (a) a lo)!arithmie sealL' and (11) a linear scalc in the hase only arc shown for
idL'ntical transistor modeLs Jiffcrin)! only in the impurity scallL'rin)! formulation adopted.

In our bipolar transistor simulations, many "mysteries" remain to be re-

solved. Two distinctly different behaviors are present in the neutral base region
depending on whether impurity scattering is based on a "Brooks-Herring" or a
"Ridley's statistical screening"[ 16] formulation. The latter results in less impu-
rity scattering, with the prediction that ballistic transport of electrons through
the base is possible in npn transistors for base widths below 500 A, The former
may offer a more conservative prediction, possibly suggesting diffusion contin-
 91

ues to control the base to smaller dimensions. Fig. 3 shows the electron density
in a model Si npn transistor for the two different impurity scattering models, on
(a) a logarithmic scale and (b) a linear scale in the base only. We are very
pleased with the ability of the model to maintain n ~ ND = 10 19 cm- 3 in the
neutral emitter and subcollector regions; this is imperative and demonstrates a
proper "ohmic" contact behavior. Also apparent in (a) is the dynamic range of
the electron density that has been resolved (roughly 3 orders of magnitude) with
relatively little noise. And in both cases, while we are ecstatic to report that
DAMOCLES automatically predicts an increase in the electron diffusion con-
stant in the base (diffusion constant estimated from the gradient in (b), together
with the current), the increase over bulk mobility seems too large: 3-4 x bulk
is predicted at NA = 3 X 10lH cm-3, while experiments favor only a 2x en-
hancement for the minority diffusion constant.
However, the major failing of this bipolar simulation is not evident from
Fig. 3: anomalous deviations from charge neutrality in the base sensitively de-
termine the emitter-base barrier height, the number of electrons injected over
the barrier and ultimately, the emitter/collector current. We believe this occurs
because the solutions shown in Fig. 3 are not yet in steady-state. The Brooks-
Herring calculation shown represents a time average over the last 4.6 psec of a
transient evolution lasting 8.1 psec total. The Ridley calculation shown re-
presents a time average over the last 3.5 psec of a transient evolution lasting
12.4 psec total. Yet, for diffusive behavior, the base transit time is estimated
to be TB = WV(2D n ) ~ 20 psec for a 1500 A base width! Apparently, the sim-
ulation has not proceeded far enough in time to reach steady-state, yet the cpu
investment is already prohibitive. Experiments with "unipolar-bipolar" models,
i.e., where holes are modeled in a zero-current continuum approximation and
only electrons in an npn are modeled as MC particles, have shown promise in
accelerating the path to steady-state, but more experiments are required. And
finally. for bipolar transistor simulation, so-called band-gap narrowing is a cru-
cial determinant of the current flow for a given emitter-base bias. Our model,
while able to model some aspects of band-gap narrowing (including the increase
in kinetic energy of the degenerate population due to correlation energy effects),
does not have a doping-dependent band structure. Currently. our model seems
to predict too much injection over the emitter-base barrier at a given emitter-
base bias. Perhaps modifying the band structure to account for impurity tails
will improve this problem; however, the physics quickly becomes very "messy".
This leaves band-gap narrowing for bipolars (and interface scattering for
MOSFETs) as ingredients which sensitively effect device currents, but whose
physics are complex and untamed.
Our recent experience with the bipolar transistor points up a general
problem with DAMOCLES: while DAMOCLES executes in an acceptably long
time for the simulation of very small, exploratory structures (where off-
equilibrium transport effects are large), DAMOCLES runs far too slowly to
simulate larger structures for the purpose of validating results with more con-
ventional device models. This makes validation of the program frustrating and
time-consuming, at best.
92

Summary

With this paper we have set out to summarize our work in the field of
Monte Carlo device simulation, but more importantly, to also discuss some of
the aspects of our work where genuine improvement and invention are required.
However, we hope this latter forthrightness will not be misinterpreted: we
fervently b~lieve Monte Carlo-based device simulation is the method of choice
for people interested in both device simulation and device physics.
References
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McGraw-Hili, 19X I.
121 e. Jacoooni and P. Lugli. "The Monte Carlo Method for Semiconductor Device Simulation".
New York: Springer. 19X9.
131 M. V. Fischetti and S. E. Laux. "Monte Carlo Analysis of Electron Tramport in Small Semi-
conductor Devices Including Band-Structure and Space-Charge Effects". Phys. Rev. B. vol.
3X. p. 9721-X745. 19XX.
141 S. E. Laux and M. V. Fischetti. "Monte Carlo Simulation of Suomicrometer Si n-MOSFETs
at 77 and 300 K".IEEE Electron Device Lell .. vol. EDL-9, p. 467-469. 198X.
151 M. V. Fischetti and S. E. Laux. "Monte Carlo Simulation of Submicron Si MOSFETs", Sim-
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Technoprint, Bologna, Italy, p. 349-36X, 19XX.
161 M. V. Fi"hetti. S. E. Laux and D. J. DiMaria, "The Physics of Hot Elt:ctron Degradation of
Si MOSFETs: Can We Understand It'l". Applied Surface Science., vol. 39, p. 57X-596. 19X9.
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in Real Semiconductor Devices", Solid-State Electronics. vol. 32, p. 1723-1729. 19X9.
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IIlIf'rnlitiO/wl Electron Derices Meeting, p. 473-476, 19X9.
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