LF_input/miller_cl.yaml at master · ArtemFediai/LF_input · GitHub

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# Doped material using Miller rates (miller_classic). For current.
connect_electrodes: false
coulomb_correction: false
coulomb_mesh: false
def_Temperature: 260
dopant_species:
- 1
doping: true
dos:
  Emax: 0.0
  Emin: -6.0
  NE: 1000
  analyse_dos: true
empirical_coulomb_correction: false
epsilon_material: 3.63
excitonics: use presets
experiments:
- Temperature: 260
  field_direction:
  - 1
  - 0
  - 0
  field_strength: 0.04
  initial_holes: 0
  measurement: DC
  simulations: 1
iv_fluctuation: 0.01
layers:
- molecule_species:
  - concentration: 0.999
    material: host
  - concentration: 0.001
    material: dopant
  morphology_input_mode: cubic
  thickness: 40.0
materials:
- input_mode_transport: 'PAR: eaip,sig,l'
  molecule_parameters:
    energies:
    - - 4.5
      - 2.0
    - - 0.0
      - 0.0
    - - 0.2
      - 0.2
    exciton preset: doping
  name: host
- input_mode_transport: 'PAR: eaip,sig,l'
  molecule_parameters:
    energies:
    - - 7.0
      - 5.0
    - - 0.0
      - 0.0
    - - 0.2
      - 0.2
    exciton preset: doping
  name: dopant
max_iterations: 1000000000
morphology_width: 40.0
neighbours: 6
new_wano: true
pair_input:
- molecule 1: host
  molecule 2: host
  pair_cutoff:
    mean_distance: 2.5
    smearing: 0.3
  transfer_integral_parameters:
    Dexter_transfer_integrals:
      maximum_ti: 1.0E10
      wf_decay_length: 1
    electron_transfer_integrals:
      maximum_ti: 1.0E10
      wf_decay_length: 1
    hole_transfer_integrals:
      maximum_ti: 1.0E10
      wf_decay_length: 1
- molecule 1: dopant
  molecule 2: dopant
  pair_cutoff:
    mean_distance: 2.5
    smearing: 0.3
  transfer_integral_parameters:
    Dexter_transfer_integrals:
      maximum_ti: 1.0E10
      wf_decay_length: 1
    electron_transfer_integrals:
      maximum_ti: 1.0E10
      wf_decay_length: 1
    hole_transfer_integrals:
      maximum_ti: 1.0E10
      wf_decay_length: 1
- molecule 1: host
  molecule 2: dopant
  pair_cutoff:
    mean_distance: 2.5
    smearing: 0.3
  transfer_integral_parameters:
    Dexter_transfer_integrals:
      maximum_ti: 1.0E10
      wf_decay_length: 1
    electron_transfer_integrals:
      maximum_ti: 1.0E10
      wf_decay_length: 1
    hole_transfer_integrals:
      maximum_ti: 1.0E10
      wf_decay_length: 1
parallel: false
particles:
  electrons: true
  excitons: true
  holes: true
pbc:
- true
- true
- true
rates: Miller
transfer_integral_source: miller_classic