--- Project: Description: Tutorial by SCM Name: Excition Simulation filename: exciton_simulation.bee yaml: compositions: - advanced: false description: null fractions: - fraction: 1.0 material_id: 3 id: 3 morphology: {} name: Pure Ir(ppy)3 - advanced: false description: null fractions: - fraction: 1.0 material_id: 2 id: 2 morphology: {} name: Pure CBP - advanced: false description: null fractions: - fraction: 1.0 material_id: 1 id: 1 morphology: {} name: Pure TPBi - advanced: false description: null fractions: - fraction: 1.0 material_id: 4 id: 4 morphology: {} name: Pure TAPC - advanced: false description: null fractions: - fraction: 0.1 material_id: 3 - fraction: 0.9 material_id: 2 id: 5 morphology: {} name: Mix CBP and Ir(ppy)3 materials: - E0_homo: 0.0 E0_lumo: 0.0 E0_singlet: 0.01 E0_triplet: 0.01 T0_homo: 1500.0 T0_lumo: 1500.0 T0_singlet: 1500.0 T0_triplet: 1500.0 add_carrier_prefactor: 0.0 classical_reorganization_energy: 0.05 description: Phosphorescent dye material dexter_prefactor: 1.0 dexter_prefactor_singlet: 1.0 dexter_prefactor_triplet: 1.0 dipole_strength: 0.0 dipole_x: 1.0 dipole_y: 1.0 dipole_z: 1.0 dos_type: Gaussian electron_prefactor: 1.0 emission_spectrum: null enable_multimode: false exciton_dos_type: Gaussian extinction_coefficient_k: 0.0 harmonic_quantum_oscillator_frequency: 25000000000000.0 hole_prefactor: 1.0 homo: -5.27 id: 3 interchain_prefactor: 1.0 intrachain_prefactor: 1.0 isc_rate: 1000000000000.0 lambda_electron: 0.0 lambda_exciplex: 0.7 lambda_hole: 0.0 lambda_singlet: 0.3 lambda_triplet: 0.3 lumo: -1.86 m_epsilon: 0.0 mlj_modes: [] name: Ir(ppy)3 number_of_vibrations: 10 quadrupole_xx: 1.0 quadrupole_xy: 0.0 quadrupole_xz: 0.0 quadrupole_yy: 1.0 quadrupole_yz: 0.0 quadrupole_zz: 1.0 quantum_mechanical_reorganization_energy: 0.01 refractive_index: null refractive_index_n: 1.8 risc_rate: 0.0 sigma_homo: 0.1 sigma_lumo: 0.1 sigma_singlet: 0.05 sigma_triplet: 0.05 singlet: 2.6599999999999993 singlet_binding_energy: 0.75 singlet_dampening_probability: 0.0 singlet_nonrad_decay: 0.0 singlet_rad_decay: 0.0 spontaneous_orientation_polarisation: 0.0 st_ratio: 0.0 static_dipole_x: 0.0 static_dipole_y: 0.0 static_dipole_z: 0.0 transition_dipole_anisotropy: 0.33 triplet: 2.4099999999999993 triplet_binding_energy: 1.0 triplet_dampening_probability: 0.0 triplet_nonrad_decay: 0.0 triplet_rad_decay: 1000000.0 tta_ratio: 0.0 - E0_homo: 0.0 E0_lumo: 0.0 E0_singlet: 0.01 E0_triplet: 0.01 T0_homo: 1500.0 T0_lumo: 1500.0 T0_singlet: 1500.0 T0_triplet: 1500.0 add_carrier_prefactor: 0.0 classical_reorganization_energy: 0.05 description: Host material dexter_prefactor: 1.0 dexter_prefactor_singlet: 0.95 dexter_prefactor_triplet: 0.95 dipole_strength: 0.0 dipole_x: 1.0 dipole_y: 1.0 dipole_z: 1.0 dos_type: Gaussian electron_prefactor: 1.0 emission_spectrum: null enable_multimode: false exciton_dos_type: Gaussian extinction_coefficient_k: 0.0 harmonic_quantum_oscillator_frequency: 25000000000000.0 hole_prefactor: 1.0 homo: -6.08 id: 2 interchain_prefactor: 1.0 intrachain_prefactor: 1.0 isc_rate: 0.0 lambda_electron: 0.0 lambda_exciplex: 0.7 lambda_hole: 0.0 lambda_singlet: 0.3 lambda_triplet: 0.3 lumo: -1.75 m_epsilon: 0.0 mlj_modes: [] name: CBP number_of_vibrations: 10 quadrupole_xx: 1.0 quadrupole_xy: 0.0 quadrupole_xz: 0.0 quadrupole_yy: 1.0 quadrupole_yz: 0.0 quadrupole_zz: 1.0 quantum_mechanical_reorganization_energy: 0.01 refractive_index: null refractive_index_n: 1.8 risc_rate: 0.0 sigma_homo: 0.1 sigma_lumo: 0.1 sigma_singlet: 0.05 sigma_triplet: 0.05 singlet: 3.33 singlet_binding_energy: 1.0 singlet_dampening_probability: 0.0 singlet_nonrad_decay: 100000.0 singlet_rad_decay: 0.0 spontaneous_orientation_polarisation: 0.0 st_ratio: 0.25 static_dipole_x: 0.0 static_dipole_y: 0.0 static_dipole_z: 0.0 transition_dipole_anisotropy: 0.33 triplet: 2.63 triplet_binding_energy: 1.7 triplet_dampening_probability: 0.0 triplet_nonrad_decay: 10000.0 triplet_rad_decay: 0.0 tta_ratio: 0.0 - E0_homo: 0.0 E0_lumo: 0.0 E0_singlet: 0.01 E0_triplet: 0.01 T0_homo: 1500.0 T0_lumo: 1500.0 T0_singlet: 1500.0 T0_triplet: 1500.0 add_carrier_prefactor: 0.0 classical_reorganization_energy: 0.05 description: Transport material (electron) dexter_prefactor: 1.0 dexter_prefactor_singlet: 1.0 dexter_prefactor_triplet: 1.0 dipole_strength: 0.0 dipole_x: 1.0 dipole_y: 1.0 dipole_z: 1.0 dos_type: Gaussian electron_prefactor: 1.0 emission_spectrum: null enable_multimode: false exciton_dos_type: Gaussian extinction_coefficient_k: 0.0 harmonic_quantum_oscillator_frequency: 25000000000000.0 hole_prefactor: 1.0 homo: -6.2 id: 1 interchain_prefactor: 1.0 intrachain_prefactor: 1.0 isc_rate: 0.0 lambda_electron: 0.0 lambda_exciplex: 0.7 lambda_hole: 0.0 lambda_singlet: 0.3 lambda_triplet: 0.3 lumo: -1.7 m_epsilon: 0.0 mlj_modes: [] name: TPBi number_of_vibrations: 10 quadrupole_xx: 1.0 quadrupole_xy: 0.0 quadrupole_xz: 0.0 quadrupole_yy: 1.0 quadrupole_yz: 0.0 quadrupole_zz: 1.0 quantum_mechanical_reorganization_energy: 0.01 refractive_index: null refractive_index_n: 1.8 risc_rate: 0.0 sigma_homo: 0.1 sigma_lumo: 0.1 sigma_singlet: 0.05 sigma_triplet: 0.05 singlet: 3.75 singlet_binding_energy: 0.75 singlet_dampening_probability: 0.0 singlet_nonrad_decay: 100000000.0 singlet_rad_decay: 0.0 spontaneous_orientation_polarisation: 0.0 st_ratio: 0.0 static_dipole_x: 0.0 static_dipole_y: 0.0 static_dipole_z: 0.0 transition_dipole_anisotropy: 0.33 triplet: 3.5 triplet_binding_energy: 1.0 triplet_dampening_probability: 0.0 triplet_nonrad_decay: 100000000.0 triplet_rad_decay: 0.0 tta_ratio: 0.0 - E0_homo: 0.0 E0_lumo: 0.0 E0_singlet: 0.01 E0_triplet: 0.01 T0_homo: 1500.0 T0_lumo: 1500.0 T0_singlet: 1500.0 T0_triplet: 1500.0 add_carrier_prefactor: 0.0 classical_reorganization_energy: 0.05 description: Transport material (HOLE) dexter_prefactor: 1.0 dexter_prefactor_singlet: 1.0 dexter_prefactor_triplet: 1.0 dipole_strength: 0.0 dipole_x: 1.0 dipole_y: 1.0 dipole_z: 1.0 dos_type: Gaussian electron_prefactor: 1.0 emission_spectrum: null enable_multimode: false exciton_dos_type: Gaussian extinction_coefficient_k: 0.0 harmonic_quantum_oscillator_frequency: 25000000000000.0 hole_prefactor: 1.0 homo: -5.5 id: 4 interchain_prefactor: 1.0 intrachain_prefactor: 1.0 isc_rate: 0.0 lambda_electron: 0.0 lambda_exciplex: 0.7 lambda_hole: 0.0 lambda_singlet: 0.3 lambda_triplet: 0.3 lumo: -0.96 m_epsilon: 0.0 mlj_modes: [] name: TAPC number_of_vibrations: 10 quadrupole_xx: 1.0 quadrupole_xy: 0.0 quadrupole_xz: 0.0 quadrupole_yy: 1.0 quadrupole_yz: 0.0 quadrupole_zz: 1.0 quantum_mechanical_reorganization_energy: 0.01 refractive_index: null refractive_index_n: 1.8 risc_rate: 0.0 sigma_homo: 0.1 sigma_lumo: 0.1 sigma_singlet: 0.05 sigma_triplet: 0.05 singlet: 3.54 singlet_binding_energy: 1.0 singlet_dampening_probability: 0.0 singlet_nonrad_decay: 100000000.0 singlet_rad_decay: 0.0 spontaneous_orientation_polarisation: 0.0 st_ratio: 0.0 static_dipole_x: 0.0 static_dipole_y: 0.0 static_dipole_z: 0.0 transition_dipole_anisotropy: 0.33 triplet: 2.95 triplet_binding_energy: 1.59 triplet_dampening_probability: 0.0 triplet_nonrad_decay: 100000000.0 triplet_rad_decay: 0.0 tta_ratio: 0.0 param_sets: - absorption_type: material-specific acceleration: false activated_exciton_reactions: false activated_foerster_transfer: true activated_isc: false alternating_voltage: false alternating_voltage_start: 0.0 avlogging: true avlogging_pt: false bulk_approximation: 1.0 bulk_approximation_xfactor: 1.0 check_field: 10000 check_position: null checkpoints: [] conserve_fluxes: true conserve_region_transitions: false consistent_binding_energy: false control_field: true control_field_step: 0.0001 control_margin: 0.01 convergence_criterium: -1.0 correlated_disorder: false correlated_excitonic_disorder: false correlation_homo_lumo: uncorrelated coulomb: true ctnbx: 1 ctnby: 1 ctnbz: 1 degradation: false degradationlogging: false degrading: true description: null dexter_transfer: true dipole_range: null dipole_x: 1.0 dipole_y: 1.0 dipole_z: 1.0 electrode_approximation: 0.001 electrode_approximation_depth: 1 electrode_approximation_xfactor: 10.0 electron_prefactor: 1.0 emissionlogging: false enable_checkpoints: false enable_pulses: false epsilon: 3.0 eventlogging: false exciplex_thermal_generation_prefactor: 0.0 exciplexes: false excitonics: true exnbx: 2 exnby: 2 exnbz: 2 exproduct: automatic fermi_level_left: null fermi_level_right: null firefly_emission_angle: null firefly_emissive_layer: null firefly_lambda_max: 800 firefly_lambda_min: 350 firefly_lambda_step: 10 fluence: 0.0 foerster_orientation_factor: false foerster_transfer: true high_precision: false hole_prefactor: 1.0 id: 1 interface_approximation: 1.0 interface_approximation_depth: 1 interface_approximation_xfactor: 1.0 lambda: 0.3 left_extraction_prefactor: 0.001 left_injection_prefactor: 0.001 mat_dipoles: true mat_quadrupoles: true mat_sop: true mat_static_dipoles: true max_simtime: -1.0 maxcarriers: 10000 minelectrons: 0 minexcitons: 0 minholes: 0 multimode_iteration_limit: 100000 multimode_method: Sparse name: null nbx: 2 nby: 2 nbz: 2 nimages: 100 nnannihilation: false nnquenching: false noutput: 1000000 nreport: 100000 ntimesteps: 1000000000 ny: 50 nz: 50 optical: false output_anneal: 0 output_equil: 0 periodicx: false phase_resolution: 0.0036 photoluminescence: false psq: 0.0 ptq: 0.0 pulses: [] ql_alpha: 0.0 quadrupole_xx: 1.0 quadrupole_xy: 0.0 quadrupole_xz: 0.0 quadrupole_yy: 1.0 quadrupole_yz: 0.0 quadrupole_zz: 1.0 rampsteps_anneal: 1 random_seed: 3 rc: 10 rcp: 1.0 report_anneal: 0 report_equil: 0 right_extraction_prefactor: 0.001 right_injection_prefactor: 0.001 save_absorption_events: true save_absorption_profile: true save_absorptions: true save_annihilation_events: true save_annihilation_profile: true save_annihilations: true save_carriers: true save_carriers_pt: true save_charge_profile: true save_collection_events: true save_current_profile: true save_degradation_events: true save_degradation_profile: true save_degradations: true save_disorder: true save_disorder_pt: true save_dissociation_events: true save_dissociation_profile: true save_dissociations: true save_exciplex_decay: true save_exciplex_decay_events: true save_exciplex_decay_profile: true save_exciplex_nonrad_decay: true save_exciplex_nonrad_decay_events: true save_exciplex_nonrad_decay_profile: true save_exciplex_thermal_generation: true save_exciplex_thermal_generation_events: true save_exciplex_thermal_generation_profile: true save_exciton_profile: true save_exciton_transfer_events: true save_excitonic_disorder: true save_excitonic_disorder_pt: true save_excitons: true save_excitons_pt: true save_generation_events: true save_generation_profile: true save_generations: true save_hop_events: true save_injection_events: true save_isc_events: true save_iscs: true save_kappa: true save_kappa_pt: true save_nonrad_decay_events: true save_nonrad_decay_profile: true save_nonrad_decays: true save_occupation_profiles: true save_occupations: false save_potential_profile: true save_profiles: true save_quenching_events: true save_quenching_profile: true save_quenchings: true save_recombination_events: true save_recombination_profile: true save_recombinations: true save_rng_state: true save_stats: true save_thermal_generation_events: true save_thermal_generation_profile: true save_thermal_generations: true save_transient_annihilations: false save_transient_exciplex_decays: false save_transient_exciplex_nonrad_decays: false save_transient_exciplex_tgens: false save_transient_nonrad_decays: false save_transient_quenchings: false save_transient_recombinations: false sbe: 0.75 six_exciplex_neighbours_only: false six_excitonic_neighbors_only: false six_neighbors_only: false spontaneous_orientation_polarisation: 0.0 spq: 1.0 ssa: 1.0 sta: 1.0 stack_id: 1 static_dipole_x: 0.0 static_dipole_y: 0.0 static_dipole_z: 0.0 stop_when_empty: false stop_without_excitons: false t0: 2.99e-11 tbe: 1.0 temperature: 300.0 thermal_generation_prefactor: 0.0 timesteps_anneal: 0 timesteps_equil: 0 tpq: 1.0 transfer_type: Miller-Abrahams transistor: false tta: 1.0 update_long_range: 100 use_material_epsilon: false var_exciton_binding_energy: true varalpha: true voltage: 5.0 voltage_amplitude: 0.0 voltage_anneal: 0.0 voltage_frequency: 100000.0 voltage_log_interval: null voltage_phase_shift: 0.0 voltage_update_interval: null x_prefactor: 1.0 y_prefactor: 1.0 z_prefactor: 1.0 zvoltage: 0.0 simulations: - description: null id: 1 name: null sweeps: - final_disorder: 0 first_disorder: 0 fsp_from: 3.0 fsp_name: voltage fsp_step: 7 fsp_to: 6.0 param_set_id: 1 stacks: - absorptions: [] autofoerster: true cross_layer_parameters: - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 6 value: 3.5 - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 7 value: 3.5 - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 8 value: 3.5 - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 9 value: 3.5 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 5 value: 1.5 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 6 value: 3.5 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 7 value: 3.5 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 8 value: 3.5 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 9 value: 3.5 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 6 value: 3.5 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 7 value: 3.5 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 8 value: 3.5 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 9 value: 3.5 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 6 value: 3.5 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 7 value: 3.5 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 8 value: 3.5 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 9 value: 3.5 cross_layer_prefactors: [] degradations: [] description: null dipole_quadrupole_parameters: - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 6 value: 1.5 - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 7 value: 1.5 - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 8 value: 1.5 - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 9 value: 1.5 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 5 value: 1.0 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 6 value: 1.5 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 7 value: 1.5 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 8 value: 1.5 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 9 value: 1.5 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 6 value: 1.5 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 7 value: 1.5 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 8 value: 1.5 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 9 value: 1.5 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 6 value: 1.5 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 7 value: 1.5 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 8 value: 1.5 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 9 value: 1.5 dopants: [] exciplex_rates: [] id: 1 layers: - composition_id: 4 name: Layer 1 thickness: 20 - composition_id: 5 name: Layer 2 thickness: 30 - composition_id: 1 name: Layer 3 thickness: 20 name: Exciton optical_layers: [] quadrupole_quadrupole_parameters: - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 6 value: 1.0 - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 7 value: 1.0 - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 8 value: 1.0 - acceptor_layer: 0 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 9 value: 1.0 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 5 value: 0.75 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 6 value: 1.0 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 7 value: 1.0 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 8 value: 1.0 - acceptor_layer: 1 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 9 value: 1.0 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 6 value: 1.0 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 7 value: 1.0 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 8 value: 1.0 - acceptor_layer: 1 acceptor_material: 1 donor_layer: 1 donor_material: 0 interaction: 9 value: 1.0 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 6 value: 1.0 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 7 value: 1.0 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 8 value: 1.0 - acceptor_layer: 2 acceptor_material: 0 donor_layer: 1 donor_material: 0 interaction: 9 value: 1.0