Modeling and Simulation

of Semiconductor based Band diagram of MoOx/cSi

Optical devices on
SILVACO

Haris Mehmood
Information Technology University (ITU), Lahore
28 November 2019
 Introduction to SILVACO
 SILVACO is a Technology Computer
Aided Design (TCAD) software

 Primarily used for the designing and

simulation of electronic devices

 Benefits
• Time-efficient
• Optimizes material utilisation
• Cost-effective fabrication process

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 Modules/Tools in SILVACO
 TCAD Modules 1
• ATHENA (Process simulator)
• ATLAS (2D Device simulator)
• QUANTUM (2D Simulation Models for Quantum
Confinement Effects)
• LUMINOUS (2D Optoelectric Device Simulator)
• DEVICE 3D (3D Device simulator)
• TONYPLOT (Interactive 1D/2D Visualization Tool)
• DEVEDIT (Structure and mesh editor)

1 https://www.silvaco.com/licensing/university/index.html

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 Flow Chart for coding
DEVEDIT
Runtime output
(Structure Editor)
Structure files

ATHENA
ATLAS
LOG files
(Device Simulator)
(Process simulator)

Command file TONYPLOT

with structure
configuration (Visualization
Solution files Tool)
DECKBUILD

(Run time environment) © Nanotech Lab – Information Technology University

We will stick to ATLAS-based designing of device here!!!

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 What is ATLAS?
 ATLAS is a physics-based 2D and 3D
device simulator that performs DC, AC,
and transient analysis for silicon,
binary, ternary, and quaternary
material-based devices.

 ATLAS enables device technology

engineers to simulate the electrical,
optical, and thermal behaviour of
semiconductor devices

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 Features of SILVACO ATLAS
 Easy-to-use interface
 No need for writing long mathematical relations for
analysing various parameters
• electrical
• optical
• thermal performance
 Elimination of costly split-lot experiments
 Comprehensive visualization package with ability to export
plot according to journal standards
 Largest selection of silicon, III-V, II-VI, IV-IV, or
polymer/organic technologies, including CMOS, bipolar,
high voltage power device, VCSEL, TFT, optoelectronic,
LASER, LED, CCD, sensor, fuse, NVM, ferro-electric, SOI,
Fin-FET, HEMT, and HBT

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Order of coding in ATLAS
Group Statements
MESH
REGION
1. Structure Specification
ELECTRODE
DOPING
MATERIAL
MODELS
2. Materials Model Specification
CONTACT
INTERFACE
3. Numerical Methods Section METHOD
LOG
4. Solution Specification SOLVE
SAVE
EXTRACT
5. Results Analysis
TONYPLOT
© Nanotech Lab – Information Technology University
Order of coding in ATLAS
Group Statements
MESH
REGION
1. Structure Specification
ELECTRODE
DOPING
MATERIAL
MODELS
2. Materials Model Specification
CONTACT
INTERFACE
3. Numerical Methods Section METHOD
LOG
4. Solution Specification SOLVE
SAVE
EXTRACT
5. Results Analysis
TONYPLOT

© Nanotech Lab – Information Technology University

 1. Structure Specification
 There are two ways to define a device structure in ATLAS

 The first way is to read an existing structure from a file. The structure is
created either by an earlier ATLAS run or another program such as
ATHENA or DEVEDIT. A MESH statement loads in the mesh, geometry,
electrode positions, and doping of the structure.
MESH INFILE=<filename>

 The second way is create a structure by using the ATLAS command

language.
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 1.1. DECKBUILD environment
go DEVEDIT
….
….
…

go ATLAS
mesh infile=<filename>
(no need to use mesh infile=<filename> if you plan
to make a structure in ATLAS)
….
….
….
quit

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 1.2. Syntax for MESH
x=0 x=0.4 x=0.6 x=1
go atlas Si3N4 Anode
y=0
Si3N4
y=0.075
p-Si
x.mesh loc=0 spac=0.05 (0.425 µm, 1016 cm-3)
y=0.5
x.mesh loc=0.4 spac=0.01
x.mesh loc=0.6 spac=0.01
x.mesh loc=1 spac=0.05
In SILVACO, +ve x-axis
points in the right
y.m l=0 s=0.05 n-Si wafer
direction, whereas,
(180 µm, 1015 cm-3)
y.m l=0.075 s=0.02 +ve y-axis point in the
downward direction
y.m l=0.5 s=0.02
y.m l=90 s=15
y.m l=180.5 s=0.05
y=180.5
Cathode
y=181
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© Nanotech Lab – Information Technology University
 1.2. Syntax for REGION x=0 x=0.4 x=0.6 x=1

Si3N4 Anode Si3N4

#region definition p-Si
(0.425 µm, 1016 cm-3)

region num=1 x.min=0 x.max=0.4 y.min=0 y.max=0.075 mat=nitride

region num=2 x.min=0.6 x.max=1 y.min=0 y.max=0.075 mat=nitride

region num=3 x.min=0.4 x.max=0.6 y.min=0 y.max=0.075 \ n-Si wafer

mat=aluminium conductor (180 µm, 1015 cm-3)

region num=4 x.min=0 x.max=1 y.min=0.075 y.max=0.5 mat=Si

region num=5 x.min=0 x.max=1 y.min=0.5 y.max=180.5 mat=Si

Cathode

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 1.3. Syntax for ELECTRODE x=0 x=0.4 x=0.6 x=1

Si3N4 Anode Si3N4

p-Si
#electrode definition
(0.425 µm, 1016 cm-3)

elec name=anode mat=aluminum x.min=0.4 x.max=0.6 \

y.min=0 y.max=0.075
n-Si wafer
elec name=cathode mat=silver bottom (180 µm, 1015 cm-3)

Cathode

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 1.4. Syntax for DOPING x=0 x=0.4 x=0.6 x=1

Si3N4 Anode Si3N4

p-Si
#doping concentrations
(0.425 µm, 1016 cm-3)

doping region=4 p.type conc=1e16 gauss

doping region=5 n.type conc=1e15 uniform

structure outf=haris_01.str n-Si wafer

(180 µm, 1015 cm-3)

Various doping profiles such as Gaussian, Analytical

or Uniform distribution could be defined according
to the device requirement Cathode

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Order of coding in ATLAS
Group Statements
MESH
REGION
1. Structure Specification
ELECTRODE
DOPING
MATERIAL
MODELS
2. Materials Model Specification
CONTACT
INTERFACE
3. Numerical Methods Section METHOD
LOG
4. Solution Specification SOLVE
SAVE
EXTRACT
5. Results Analysis
TONYPLOT

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Defining Material Parameters
 ATLAS supplies a built-in list of parameters for the properties of the
material used in the simulation.
 The parameters statement include, for example:
• electron affinity
• permittivity
• energy band gap
• density of states function
• saturation velocity
• minority carrier lifetimes
• auger and impact ionization coefficients
• acceptor and donor energy levels
• and many more…

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 2.1. Syntax for MATERIALS x=0 x=0.4 x=0.6 x=1

Si3N4 Anode Si3N4

p-Si
#material parameters definition
(0.425 µm, 1016 cm-3)

material mat=Aluminum imag.index=1000 resistivity=2.4

material mat=Silver sopra=Ag.nk resistivity=1.6
material mat=Silicon eg300=1.12 taup0=6.5e-4 taun0=6.5e-4 \
copt=1.1e-14 sopra=Si100_2.nk affinity=4.17 mun0=1300 \ n-Si wafer
mup0=450
(180 µm, 1015 cm-3)

• ATLAS will override the default values of parameters

with the user-defined values
• ATLAS has built-in SOPRA directory of optical Cathode
dispersion data for materials (i.e. refractive index and
extinction coefficient)
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Defining Physical Models J n  q  n nE  qDn n 

J p  q  p pE  qD p p  T
 SILVACO is a physical device simulator J cond  J n  J p


 Works on probabilistic model with FDTD
np np  npo  np  2np
approach t
 Gn 
n
 np n
x
  n
x
 Dn
x 2
 Several physical models are built-in within pn
 Gp 
pn  pno
 pn p

  p
pn
 Dp
 2 pn
t p x x x 2
ATLAS module
• Fermi Dirac (FERMI)
• Auger recombination (AUGER)
• SRH Recombination (SRH)
• Field-dependent mobility (FLDMOB)
• Band gap narrowing (BGN)
• Concentration-dependent mobility (CONMOB)
• Caughy-Thomas formula (ANALYTIC)

models srh auger bound.trap optr ni.fermi fermi \

print consrh boltzmann incomp temp=300
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Some physical models
 SRH recombination

 Auger Recombination

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Some physical models
 Analytic Low-field mobility model
(Caughey-Thomas Model)

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2.2. Syntax for physical MODELS x=0 x=0.4 x=0.6 x=1

Si3N4 Anode Si3N4

p-Si
(0.425 µm, 1016 cm-3)

models srh auger optr fermi print consrh temp=300

For LED having Multi-Quantum Wells, following models n-Si wafer

can be used: (180 µm, 1015 cm-3)

models k.p fermi incomplete consrh auger optr print

models name=well k.p chuang spontaneous Lorentz

Each device will have its own physics but the general flow of Cathode
code will remain the same

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2.3. Syntax for CONTACT and INTERFACE
 Interface statement is important Si3N4 Anode Si3N4
• define defects present at the interface
p-Si
• to define reflection of incoming radiation (0.425 µm, 1016 cm-3)
• to define charge carriers transport mechanism
(thermionic, tunnelling, field emission)

interface optical reflect=0.1 p1.x=0 \

p2.x=1 p1.y=0.075 p2.y=0.075
n-Si wafer
(180 µm, 1015 cm-3)
 Contact statement is used to define
• Work function of metal contacts
• Schottky barrier height
• Contact resistivity
Cathode
contact name=anode workfunction=4.3
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Order of coding in ATLAS
Group Statements
MESH
REGION
1. Structure Specification
ELECTRODE
DOPING
MATERIAL
MODELS
2. Materials Model Specification
CONTACT
INTERFACE
3. Numerical Methods Section METHOD
LOG
4. Solution Specification SOLVE
SAVE
EXTRACT
5. Results Analysis
TONYPLOT

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 Numerical Methods
 Different numerical methods can be used for calculating the solutions to
semiconductor device problems.

 Different combinations of models will require ATLAS to solve up to six

equations.

 For each of the model types, there are basically three types of solution
techniques:
• Decoupled (GUMMEL) : Solve for each unknown, keeping the other variables
constant.
• Coupled (NEWTON) : Solve the total system of unknowns together.
• BLOCK : Solve some equations coupled while others decoupled.
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Convergence problem
 When the complexity increases, one may end up in convergence problem.

 Have a good initial guess of solutions:

solve init
sets the initial guess parameter with all voltages equal to zero

 Syntax for method statement:

method newton maxtrap=10

solve ibase=10 (not converging)

solve ibase=5 (not converging)
solve ibase=2.5 (convergence problem solved)

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Sunlight for solar cell – Code syntax
ATLAS has built-in directory

beam num=1 AM1.5 x.origin=0.5 y.origin=-2.0 \

angle=90.0 wavel.start=0.0 wavel.end=3 \
wavel.num=200

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Order of coding in ATLAS
Group Statements
MESH
REGION
1. Structure Specification
ELECTRODE
DOPING
MATERIAL
MODELS
2. Materials Model Specification
CONTACT
INTERFACE
3. Numerical Methods Section METHOD
LOG
4. Solution Specification SOLVE
SAVE
EXTRACT
5. Results Analysis
TONYPLOT

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Solutions specification
 To save results, following statements can be used:
• LOG
• SAVE
• OUTF

 Use OUTFILE for saving solution files

 Use INFILE for loading solution files

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Syntax for saving solar cell output result

solve init
solve b1=1e-3
solve b1=1e-1
solve b1=1

log outfile=haris_iv.log

solve vanode=0.0 vstep=0.03 vfinal=0.8 name=anode

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Units of current written in log file
 Generally, the units of current written into the log file. Therefore, seen
in the result window or TONYPLOT is Amperes per micron. This is
because ATLAS is a two-dimensional simulator. It sets the third
dimension (or z-direction) to be one micron.

 Thus, if you compare ATLAS 2D simulation results for a MOSFET

versus the measured data from a MOSFET of width 20 micron, you
need to multiply the current in the log file by 20.

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Order of coding in ATLAS
Group Statements
MESH
REGION
1. Structure Specification
ELECTRODE
DOPING
MATERIAL
MODELS
2. Materials Model Specification
CONTACT
INTERFACE
3. Numerical Methods Section METHOD
LOG
4. Solution Specification SOLVE
SAVE
EXTRACT
5. Results Analysis
TONYPLOT

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Result Analysis

 Use EXTRACT statement to measure parameters

 Use TONYPLOT statement to visualize your results

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 Results analysis Syntax
output opt.int band.temp band.param con.band val.band recom

solve init
solve b1=1e-3
solve b1=1e-1
solve b1=1

log outfile=haris_iv.log
solve vanode=0.0 vstep=0.03 vfinal=0.8 name=anode

tonyplot haris_iv.log

extract init infile=“haris_iv.log"

extract name="Jsc" y.val from curve(v."anode", i."cathode") where x.val=0.0
extract name="Voc" x.val from curve(v."anode", i."cathode") where y.val=0.0
.
.
extract name="PCE" ($"Pm")
quit © Nanotech Lab – Information Technology University
© Nanotech Lab – Information Technology University
TONYPLOT, Cutline tool, exporting
solution

 Cutline tool within TONYPLOT is a very important tool for analysing

the parameters with respect to depth of the device

 The solutions can be exported in CSV or Excel format

 Recommended plotting for journal publications:

• OriginPro
• MS Excel

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© Nanotech Lab – Information Technology University
Session 2

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Device Designing and Simulation

 Solar cell simulation

 LED simulation

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Errors and their solutions
 SEGV error (Process interrupted by signal SEGV)
• Check the meshing, materials or models statements
• Check for any invalid character

 Memory error (memory failure)

• Increase the RAM or use a better computer with good specs

 Simulation result runtime error (Extract parameters results are not shown)
• Re-run the simulation after deleting log files from the directory where the code
input file is saved (especially in case of solar cells)

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© Nanotech Lab – Information Technology University
Tips for improving the code
 What to do when you have to do analysis for layer thickness?
• Tedious process using traditional approach

 Use SET statement to define the thickness of the layer

• Time efficient method

 The structure can be further optimized by using INTERFACE or

DEFECTS statements
• Light reflection
• Defects at interfaces
• Defects within bulk

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Syntax for using SET command statement
go atlas

x=0 x=0.4 x=0.6 x=1

y=0
set nitridethick=0.075 Si3N4 Anode Si3N4
y=0.075
set p_Sithick=0.425

set n_Sithick=180
p-Si
(0.425 µm, 1016 cm-3)
y=0.5
set nitrideup=0

set nitridelow=$nitrideup+$nitridethick

set p_Siup=$nitridelow

set p_Silow=$p_Siup+$p_Sithick

set n_Siup=$p_Silow

set n_Silow=$n_Siup+$n_Sithick n-Si wafer

(180 µm, 1015 cm-3)
x.mesh loc=0 spac=0.05

x.mesh loc=0.4 spac=0.01

x.mesh loc=0.6 spac=0.01

x.mesh loc=1 spac=0.05

y.m l=$nitrideup s=0.05

y.m l=$p_Siup s=0.02 y=180.5

y.m l=$p_Silow s=0.02
Cathode
y=181
y.m l=$n_Sithick/2 s=15

y.m l=$n_Silow s=0.05 © Nanotech Lab – Information Technology University

 Syntax for SET command x=0 x=0.4 x=0.6 x=1

Si3N4 Anode Si3N4

#region definition p-Si
(0.425 µm, 1016 cm-3)

region num=1 x.min=0 x.max=0.4 y.min=$nitrideup \

y.max=$nitridelow mat=nitride

region num=2 x.min=0.6 x.max=1 y.min=$nitrideup \

y.max=$nitridelow mat=nitride n-Si wafer
(180 µm, 1015 cm-3)
region num=3 x.min=0.4 x.max=0.6 y.min=$nitrideup \
y.max=$nitridelow mat=aluminum

region num=4 x.min=0 x.max=1 y.min=$p_Siup y.max=$p_Silow mat=Si

Cathode
region num=5 x.min=0 x.max=1 y.min=$n_Siup y.max=$n_Silow mat=Si

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Syntax for INTERFACE and DEFECTS
interface optical reflect=0.2 p1.x=0 p2.x=1
p1.y=$pSiup p2.y=$pSiup

interface qf=1e12 x.min=0 x.max=1 y.min=$qfup

y.max=$qflow s.s

defects cont region=5 nta=1e18 ntd=1e18 wta=0.06 \

wtd=0.09 nga=1e16 ngd=1e16 ega=1.1 egd=0.9 wga=0.15 \
wgd=0.15 numa=50 numd=50 sigtae=2e-16 sigtah=1e-16 \
sigtde=1e-16 sigtdh=3e-17 siggae=1e-16 siggah=5e-17 \
siggde=1e-16 siggdh=1e-15

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Thank you!

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