material
Assigns a material to a region cluster. For unknown materials that are not
know to the database, see below.
!--------------------------------------------------------!
$material
required ! specifications, to assign material to regions
material-number
integer
required ! an
integer number to refer to a specific material
cluster-numbers
integer_array required !
assign material to these region numbers
material-name
character
required ! GaAs,
Al(x)Ga(1-x)As, Si(x)Ge(1-x),
...
alloy-function
character
optional ! constant,
function
material-model
character
optional !
material-type
character
optional ! GaAs,
Al(x)Ga(1-x)As, Si(x)Ge(1-x),
...
growth-coordinate-axis integer_array
optional !
must be specified if strain related quantities have to be considered
pseudomorphic-on
character
optional ! a default
material or user defined name
alloy-concentration
double
optional ! in
case the material is a ternary
lattice-constants
double_array optional !
lattice-constants-temp-coeff
double_array optional !
crystal-type
character
optional ! required
for nondefault substrate material: either wurtzite
or zincblende
pressure
double
optional !
$end_material
required !
!--------------------------------------------------------!
material-number = integer
integer .... integer number
cluster-numbers = int1 int2 int3 ...
int1, int2, ... integer numbers referring to existent region
cluster numbers
material-name =
character
Either a known material name or an arbitrary string of length < 89. For unknown
material names, the material-model which fixes the data
structure expected must be specified.
alloy-function =
constant
=
linear
=
...
The name of a known alloy function - fixes the function used to generate
the alloy profile within the material.
For known function names please have a look here:
$known-functions-names
and $alloy-function.
These two specifiers are needed if the material is completely
unknown to database.
material-model =
binary-zb-default ! zinc blende
=
ternary-zb-default !
=
binary-wz-default !
=
ternary-wz-default ! wurtzitematerial-type = character
The name of a material dataset. Known sets are (among others, see database):
GaAs-zb-default,
AlAs-zb-default, Si-zb-default,
Ge-zb-default,
Al(x)Ga(1-x)As-zb-default,
In(x)Ga(1-x)As-zb-default, Si(1-x)Ge(x)-zb-default, GaN-wz-default,
AlN-wz-default,
Al(x)Ga(1-x)N-wz-default, ...
Example:
$material
...
material-number = 5
material-name = Electrolyte
cluster-numbers = 5
material-model = binary-wz-default
! is necessary if "Electrolyte"
is not known to database
material-type = Electrolyte-wz-default
material-number = 6 !
...
$end_material
growth-coordinate-axis = 1 0 0 !
along x axis defined in simulation coordinate system
= 0 1 0 !
= 0 0 1 !
Selects one of the simulation coordinate axes as the growth direction. Which
crystal direction this corresponds to is fixed by the orientation of the crystal
with respect to the simulation coordinate system.
pseudomorphic-on = GaAs
String is either a material name known by the database or an arbitrary string
referring to some material. In the latter case, lattice constants and crystal
type have to be provided by the input.
alloy-concentration = xalloy
If pseudomorphic-on refers to an alloy, the alloy composition
xalloy must be specified.
lattice-constants = a1 a2 a3
Three numbers for zinc blende or wurtzite. In case of zinc blende
a1=a2=a3,
for wurtzite a1=a2
and arbitrary a3.
lattice-constants-temp-coeff = 3.88d-6
3.88d-6 3.88d-6 ! [nm/K]
More information on temperature dependent lattice constants...
pressure = 9.4
! [GPa]
The material could be strained by an additional external pressure.
crystal-type =
zincblende
=
wurtzite
Unknown materials
For totally unknown materials, all parameters must be specified in the input
file.
Example:
$material
material-number = 1
material-name = SiN
! new material name
material-model = binary-wz-default
!
material-type = SiN-wz-default
!
cluster-numbers = 1
material-number = 2
...
$end_material
$binary-wz-default
! (wurtzite, binary)
binary-type
= SiN-wz-default !
apply-to-material-numbers = 1
conduction-bands =
3
conduction-band-masses = 0.0795d0
0.0795d0 0.0795d0
...
$end_binary-wz-default
See also:
- $binary-zb-default
- $binary-wz-default
- $ternary-zb-default
- $ternary-wz-default | 