More Output Files

output_bandedges{}

output all (relevant) band edges and (relevant) Fermi levels in one file named ‘bandedges.’ [eV].

profiles

Enumerate relevant band edges for output. If profiles are not defined, all band edges are written out.

options:

Gamma X Delta L HH LH SO electron_fermi_level hole_fermi_level

example:

profiles = "Gamma HH LH"

averaged
value:

yes or no

default:

no

  • yes : for each grid point the band edges will be averaged between neighboring material grid points. (averaged = yes is similar to ‘boxes = no’. Note that ‘boxes’ is related to output of material grid points while averaged is related to output of simulation grid points.)

  • no : abrupt discontinuities at interfaces (in 1D two points, in 2D four points, in 3D eight points for each grid point)

output_bandgap{}

output band gaps for Gamma, L, X (or Delta) bands with reference to the highest valence band edge. Additionally the difference between the lowest conduction band and the highest valence band edges is written out: MIN(Gamma,L,X (or Delta)) - MAX(hh,lh,so) [eV]

averaged
value:

yes or no

default:

no

  • yes : for each grid point the band gaps will be averaged between neighboring material grid points. (averaged = yes is similar to ‘boxes = no’. Note that ‘boxes’ is related to output of material grid points while averaged is related to output of simulation grid points.)

  • no : abrupt discontinuities at interfaces (in 1D two points, in 2D four points, in 3D eight points for each grid point)

output_carrier_densities{}

output electron and hole densities [\(10^{18}/\mathrm{cm}^3\)]

The units for the output file total_charges.txt are

  • electrons \(/\mathrm{cm}^2\) (1D simulation)

  • electrons \(/\mathrm{cm}\) (2D simulation)

  • electrons (3D simulation)

output_band_densities{}

The densities (outside the quantum regions) for the individual bands are output if this group is defined.

Note

There is corresponding flag for quantum densities in quantum{}.

output_ionized_dopant_densities{}

output ionized dopant densities [\(10^{18}/\mathrm{cm}^3\)]

The ionized acceptor and donor densities are written to these files:

  • density_acceptor_ionized.dat

  • density_donor_ionized.dat

output_intrinsic_density{}

output intrinsic density [\(1/\mathrm{cm}^3\)]

boxes
value:

= yes or no

(optional) For each grid point, in 1D two points are printed out to mimic abrupt discontinuities at interfaces (in 2D four points, in 3D eight points)

output_energy_resolved_densities{}

output energy-resolved densities \(n(x,E)\), \(p(x,E)\) in units of [\(\mathrm{cm}^{-3}\mathrm{eV}^{-1}\)] in 1D, [\(\mathrm{cm}^{-3}\mathrm{eV}^{-1}\)] in 2D, and [\(\mathrm{cm}^{-3}\mathrm{eV}^{-1}\)] in 3D.

energy_distribution{}

output integrated electron and hole density as a function of energy, \(n(E)\), \(p(E)\) in units of [\(\mathrm{cm}^{-2}\mathrm{eV}^{-1}\)] in 1D, [\(\mathrm{cm}^{-1}\mathrm{eV}^{-1}\)] in 2D, and [\(\mathrm{eV}^{-1}\)] in 3D.

min

minimum energy [eV] (required)

value:

double

default:

-10.0

max

maximum energy [eV] (required)

value:

double

default:

5.0

energy_resolution (optional)

energy spacing [eV]

value:

double

default:

0.1

only_quantum_regions (optional)
value:

yes or no

default:

no

only_quantum_regions can be used to suppress contributions from outside the quantum regions of interest. This works even if quantum mechanics is not enabled in run{}

Note

Note that energy_distribution{}, which directly calculates the space-integrated energy-resolved density, is independently of the group energy_resolved_density{}. Incidentally, it also runs much faster and needs much less memory for the same energy spacing.

energy_resolved_density{}

output electron and hole density as a function of energy and position, \(n(x,E)\), \(p(x,E)\) in units of [\(\mathrm{cm}^{-3}\mathrm{eV}^{-1}\)] in 1D, [\(\mathrm{cm}^{-3}\mathrm{eV}^{-1}\)] in 2D, and [\(\mathrm{cm}^{-3}\mathrm{eV}^{-1}\)] in 3D.

min

minimum energy [eV] (required)

value:

double

default:

-10.0

max

maximum energy [eV] (required)

value:

double

default:

5.0

energy_resolution

energy spacing [eV] (optional)

value:

double

default:

0.1

only_quantum_regions
value:

yes or no

default:

no

consider only quantum regions (optional), can be used to suppress contributions from outside the quantum regions of interest. This works even if quantum mechanics is not enabled in run{}

Note

  • min, max always refer to a zero point at the (local) conduction band edge, and not to the photon energy.

  • max should be set high enough above 0 to contain all occupied electron states and min should be set far enough below -bandgap to contain all occupied hole states.

  • The respective values for energy_resolution should be set smaller than \(k_BT\) if one wishes to fully resolve the structures of the integrated densities and/or of the emission spectra.

  • However, while setting energy_resolution in energy_distribution{} as low as 0.001 eV has little influence on program execution time, using similarly small values for energy_resolution in energy_resolved_density{} will result in massive slowdowns (and in 3D also in massive memory use), since the computational effort for obtaining emission spectra grows quadratically with the number of energy bins.