Outputdensities
The output of electron, hole and other charge densities is controlled by this
keyword.
!!
$outputdensities
optional !
destinationdirectory
character
required !
electrons
character
optional !
holes
character
optional !
chargedensity
character
optional !
intrinsicdensity
character
optional !
ionizeddopantdensity
character
optional !
dopantenergylevels
character
optional !
piezoelectricity
character
optional !
pyroelectricity
character
optional !
interfacedensity
character
optional !
integrateddensity
character
optional !
subbanddensity
character
optional !
spinupspindownkpdensities character
optional !
iondensity
character
optional !
for electrolyte
effectivedensityofstatesNcNv character
optional !
detailedoutput character
optional !
$end_outputdensities
optional !
!!
Syntax:
destinationdirectory = mydirectory/
e.g. = densities/
Name of directory to which the files should be written. Must exist
and directory name has to include the slash (\ for DOS and / for UNIX).
electrons = yes /
no
Flag whether to output electron density. More details, see below.
holes = yes / no
Flag whether to output hole density. More details, see below.
chargedensity = yes /
no
Flag whether to output overall charge density. More details, see below.
intrinsicdensity = yes /
no
Flag whether to output the intrinsic density. More details, see below.
ionizeddopantdensity = yes /
no
Flag whether to output the ionized acceptor and donor densities.
They are written to these files:
density1Ddopants_ionized.dat  acceptors (negative) + donors
(positive)
density1Dacceptors_ionized.dat  acceptors only, for each impurity
number and total density. Here, the density is plotted with a positive sign.
density1Ddonors_ionized.dat  donors
only, for each impurity number and total density
dopantenergylevels = yes /
no
Flag whether to output the energy levels (energylevelsrelative ,
see $impurityparameters )
of the donors and acceptors relative to the lowest conduction band edge and
highest valence band edge.
They are written to this file:
dopant_level_profile.dat
position[nm] donor_001[eV] acceptor_001[eV]
...
... ...
It makes sense to plot this file together with the conduction and
valence band edges.
piezoelectricity = yes /
no
Flag whether to output the piezoelectric polarization charge density. This
file contains the piezoelectric interface and background charge densities. The
latter occur in graded materials, e.g. a ternary with a linear variation of
the x content. More details, see below.
pyroelectricity = yes /
no
Flag whether to output the pyroelectric polarization charge density. This
file contains the pyroelectric interface and background charge densities. The
latter occur in graded materials, e.g. a ternary with a linear variation of
the x content. More details, see below.
interfacedensity = yes /
no
Flag whether to output information about the interface charge
densities, e.g. piezo and pyroelectric interface charges as well as
interfaces states. More details, see below.
integrateddensity = yes /
no
Flag whether to output the integrated electron or hole charge density
(applies also to space charge density, dopant density, ion densities).
1D: Units [e/cm^{2}]
2D: Units [e/cm]
3D: Units [e]
subbanddensity = yes /
no
Flag whether to output the subband density.
The electron (hole) subband density of eigenstates that are far above (below)
the Fermi level should be zero.
The sum of all subband densities of the eigenstates must be equal to the
integrated quantum mechanical density.
 In a 1D quantum well one has several confined eigenstates forming
subbands.
The file 'subband1D_el_qc001_sg001_deg001_integrated.dat ' contains the
electron density for each eigenstate in units of [e/cm²] .
If four eigenvalues have been calculated, this file contains four values.
The file 'subband1D_el_qc001_sg001_deg001.dat ' contains the
electron density for each eigenstate in units of [1 * 10^{18 }e/cm³] .
If four eigenvalues have been calculated, this file contains 1 + 4 = 5
columns where the first column is the grid coordinate.
 In a 2D quantum wire one has several confined eigenstates forming
subbands.
The file 'subband2D_el_qc001_sg001_deg001_integrated.dat ' contains the
electron density for each eigenstate in units of [e/cm] . If four eigenvalues have been calculated, this file contains four values.
The files 'subband2D_el_qc001_sg001_deg001_ev_001.fld ',
'*.coord ', '*.dat ' contains the
electron density for the first eigenstate in units of [1
* 10^{18 }e/cm³] , similar for the second, third, ...
eigenstates.
 In a 3D quantum dot one has several confined eigenstates.
The file 'subband3D_el_qc001_sg001_deg001 _integrated .dat ' contains the
electron density for each eigenstate in units of [e] .
If four eigenvalues have been calculated, this file contains four values.
The files 'subband3D_el_qc001_sg001_deg001_ev_001.fld ',
'*.coord ', '*.dat ' contains the
electron density for the first eigenstate in units of [1
* 10^{18 }e/cm³] , similar for the second, third, ...
eigenstates.
Similar for the holes.
Similar for k.p.1D example: The relevant files are:
densities/subband1D_el_qc001_sg001_deg001_integrated.dat
(for Gamma conduction band)
densities/subband1D_hl_qc001_sg001_deg001_integrated.dat
(for heavy holes)
densities/subband1D_hl_qc001_sg002_deg001_integrated.dat
(for light holes)
densities/subband1D_hl_qc001_sg003_deg001_integrated.dat
(for splitoff holes)
qc001 means "quantum cluster no. 1".
Note: If the electron bands at the L and X valleys are split due to
strain, the relevant output files should be interpreted carefully.
Note: The singleband eigenstates are twofold spindegenerate. Thus the
subband density is twice as high as in the case of k.p.
spinupspindownkpdensities = yes /
no
Flag whether to output the k.p densities
sorted into spin up and spin down contributions of the relevant
k.p spinors to the densities.
(Currently only 1D).
Relevant output files:
 densities/density1Del_kpSpinUpSpinDown.dat (electrons)
 densities/density1Dhl_kpSpinUpSpinDown.dat (holes)
Contains the following four colums for the quantum mechanical
densities:
grid points k.p density (spin
up) k.p
density (spin down) total
k.p density (spin up + spin down)
The last column (total density) is identical to the
quantum mechanical k.p density output in the files:
 densities/density1Del.dat (electrons)
 densities/
density1Dhl.dat
(holes)
iondensity = yes /
no
Flag whether to output the ion charge density of the
electrolyte. Note that the units are [1*10^{18} cm^{3}].
The electrolyte contains i different ion species plus H_{3}O^{+},
OH^{}, anion^{} and cation^{+}
ions ($electrolyteioncontent ).
The density of electrolyte was calculated by the PoissonBoltzmann
equation in FUNCTION
densities .
density1Dion001.dat  first ion species
density1Dion002.dat  second ion species
...
density1Dion00i+1.dat  H_{3}O^{+} ions
density1Dion00i+2.dat  OH^{} ions
density1Dion00i+3.dat  anion^{} ions
related to concentration of H_{3}O^{+}
density1Dion00i+4.dat  cation^{+} ions related to
concentration of OH^{}
density1DIonConcentrationCorrection.dat  Correction due to H^{+}
adsorbed or dissociated from the oxide/electrolyte interface.
density1Dion_total.dat  sum over all ion charge densities
effectivedensityofstatesNcNv = yes /
no !
default = no
Flag whether to output the effective density of states for the conduction
and valence bands.
N_{c} = valley_degeneracy * 2
(2 pi m_{e}
k_{B}T / h² )^{3/2} = ... [1 * 10^{18} cm^{3}]
N_{v} = 2
(2 pi m_{h}
k_{B}T / h² )^{3/2} = ... [1 * 10^{18} cm^{3}]
==> 2 = spin degeneracy
The effective DOS depends on the temperature and on the effective mass.
(Note that for the derivation of this formula an isotropic and parabolic
energy dispersion E(k) is assumed).
The columns in the output files have the following meaning:
Nc_cb1D_ind001.dat: grid point [nm] N_{c}(Gamma)
N_{c}(L)
N_{c}(X)
Nv_cb1D_ind001.dat: grid point [nm] N_{v}(heavy
hole) N_{v}(light hole) N_{v}(splitoff
hole)
The units of N_{c} ,_{ }N_{v}
are [1 * 10^{18} cm^{3}].
detailedoutput = yes /
no !
default = yes (1D)
!
default = no (2D/3D)
Flag whether to output additional densities with respect to
 Gamma band
 L band
 X band
 heavy hole (hh) band
 light hole (lh) band
 splitoff hole (so) band
 classical density (cl)
 quantum mechanical density (qm)
electrons = yes ! contains
the sum of Gamma, L and X bands
holes = yes !
contains the sum of heavy hole, light hole and splitoff hole band
By default, the sum of classical and quantum mechanical
densities is contained in the density output for the electrons and holes.
This flag is useful if one is interested in the contribution of each band to
the total density.
The relevant 1D output is
 density1Del.dat  contains total electron density, quantum
mechanical part of the density and classical part of the density:
The columns are labeled with el[1e18/cm3]
el_qm[1e18/cm3] el_cl[1e18/cm3] .
The electron density in is the sum over all
conduction band edges, i.e. Gamma band, L band and X band.
 density1Dhl.dat  contains total hole
density, quantum mechanical part of the density and classical part of the
density:
The columns are labeled with hl[1e18/cm3]
hl_qm[1e18/cm3] hl_cl[1e18/cm3] .
The hole density in is the sum over all valence
band edges, i.e. heavy hole, light hole and splitoff hole band.
 density1DGamma_L_X.dat  densities of Gamma, L and X bands
The output file only has three columns (Gamma density,
L density, X density) if there is no strain applied.
In case of strain, the L and X bands can be split
and thus additional columns arise for those grid points.
 density1Dhh_lh_so.dat  densities of heavy hole, light
hole and splitoff hole band
The output file always has three columns: hh density,
lh density, splitoff hole density
If one does k.p for holes, one cannot
distinguish between hh, lh, and so densities. Therefore this output is omitted.
(The only disadvantage is if there are regions in the
device where the classical hole density dominates,
or if there are several quantum regions with different
hole quantum models,
then there will be no way to see if the density
originates from hh, lh or so classical or singleband densities.)
(Of course, if needed, one could split this output into classical and quantum
mechanical contributions to the density.)
Output:
1D filenames and structure:
Electron density
[ 10^{18}
cm^{3} ]
filename:
density1Del_ind000.dat 

_ind000 
number of voltage step corresponding to
this output file (only if voltage sweep is turned on) 
structure:
For a quantum mechanical calculation:
position 
el 
el_qm (quantum
mechanical
part only) 
el_cl (classical
part only) 
0.000000E+00 
0.000000E+00 
0.000000E+00 
0.000000E+00 
position in space [nm] 
Electron density [10^{18} e/cm^{3}] 
Electron density [10^{18 }e/cm^{3}] 
Electron density [10^{18} e/cm^{3}] 
For a classical calculation:
position 
el 
0.000000E+00 
0.000000E+00 
position in space [nm] 
Electron density [10^{18 }e/cm^{3}] 
Hole density
[ 10^{18}
cm^{3} ]
filename:
density1Dhl_ind000.dat 

_ind000 
number of voltage step corresponding to
this output file (only if voltage sweep is turned on) 
structure:
For a quantum mechanical calculation:
position 
hl 
hl_qm (quantum
mechanical part only) 
hl_cl (classical
part only) 
0.000000E+00 
0.000000E+00 
0.000000E+00 
0.000000E+00 
position in space [nm] 
Hole density [10^{18 }e/cm^{3}] 
Hole density [10^{18} e/cm^{3}] 
Hole density [10^{18 }e/cm^{3}] 
For a classical calculation:
position 
hl 
0.000000E+00 
0.000000E+00 
position in space [nm] 
Hole density [10^{18} e/cm^{3}] 
Space charge density
= n + p N_{A} + N_{D}
+ rho_{piezo} + rho_{pyro}
[10^{18} cm^{3} ]
Note: Here, the electron density
n and the acceptor density N_{A }
have a negative sign.
Piezo and pyro charges are included as well.
So this file contains the total density present in the device.
filename:
density1Dspace_charge_ind001.dat 

_ind000 
number of voltage step corresponding to
this output file (only if voltage sweep is turned on) 
structure:
position 
dens_space 
0.000000E+00 
0.000000E+00 
position in space [nm] 
Space charge density [10^{18} e/cm^{3}] 
Intrinsic density
n_i = SQRT(n * p)
[cm^{3} ]
filename:
structure:
position 
dens_space 
0.000000E+00 
0.000000E+00 
position in space [nm] 
intrinsic density [e/cm^{3}] 
Note: For the intrinsic density it is more transparent to output it in units
of [cm^{3}] rather than [10^{18} cm^{3}]
as is the case for the other densities.
Note: The output in 1D contains 3 columns.
 The 1^{st} column is position in space in [nm].
 The 2^{nd} column is the intrinsic density n_{i} = SQRT(n_{i}
* p_{i}) for the bulk material at the relevant grid points.
(Note: Doping, the Poisson equation and heterostructure effects are not
considered!)
This is the value of the intrinsic density that enters the recombination
rates.
 The 3^{rd} column is the quantity n_{i}' = SQRT(n * p)
for the the relevant grid points.
Here, the densities n(x) and p(x) are the classical
electron and hole densities at the grid point x for the calculated
electrostatic builtin potential in equilibrium.
This quantity is just for information. It does not enter anywhere into
the actual calculation.
Piezoelectric
polarization charge density
filename:
structure:
position 
dens_piezo 
0.000000E+00 
0.000000E+00 
position in space [nm] 
Piezocharge density
[10^{18 }e/cm^{3}] 
Pyroelectric
polarization charge density
filename:
structure:
position 
dens_pyro 
0.000000E+00 
0.000000E+00 
position in space [nm] 
Pyrocharge density [10^{18} e/cm^{3}] 
Integrated density
filenames:
int_el_dens.dat
(Electron density)
int_hl_dens.dat (Hole density)
int_sp_dens.dat (Space charge density) 
structure:
Pois_001 
Cl_001 
Total 
0.000000E+00 
0.000000E+00 
0.000000E+00 
Voltage at poisson cluster
[001] [V] 
Integrated density for
material cluster [001]
Units: 1D: [carriers/cm^{2}]
2D: [carriers/cm]
3D: [carriers] 
Sum of all clusters 
Surface and interface
charge density
Filename:
Structure:
Information about interface/surface charge densities:
Scaling: n2d0= 1.000000000000000E+016
e.g.: n2d0=1d4 > particles/cm^2
[C/m^2] => / e / n2d0 =>
e
10^16 m^2

PIEZOELECTRIC CHARGES

Left boundary: 0.000000000000000E+000
Left boundary: 0.000000000000000E+000
Right boundary: 0.000000000000000E+000
Right boundary: 0.000000000000000E+000
Interface number 1 at position 100.000000000000 nm
piezoelectric charge: 2.762229388428833E003 C/m^2
piezoelectric charge: 1.72403413480667
1E12 e / cm^2
Interface number 2 at position 117.000000000000 nm
piezoelectric charge: 2.762229388428833E003 C/m^2
piezoelectric charge: 1.72403413480667
1E12 e / cm^2

PYROELECTRIC CHARGES

Left boundary: 0.000000000000000E+000
C/m^2
Left boundary: 0.000000000000000E+000
1E12 e / cm^2
Right boundary: 0.000000000000000E+000
C/m^2
Right boundary: 0.000000000000000E+000
1E12 e / cm^2
Interface number 1 at position 100.000000000000 nm
pyroelectric charge: 2.934399999999997E003 C/m^2
pyroelectric charge: 1.83149371531894
1E12 e / cm^2
Interface number 2 at position 117.000000000000 nm
pyroelectric charge: 2.934399999999997E003 C/m^2
pyroelectric charge: 1.83149371531894
1E12 e / cm^2
Fullband density approach
(k.p)
The following file contains the background charge density when using the
fullband envelopefunction approach (brokengap =
fullbanddensity ).
density1DFullBandBackground.dat
If using $quantummodelelectrons ,
this number contains the positive background charge density.
If using $quantummodelholes
, this number contains the negative background charge density.
For the same structure, using
$quantummodelelectrons , the positive background charge density is
three times larger than the negative background charge density (when using
$quantummodelholes ). 