dopant activation

Introduction

This tutorial describes how to simulation doped organic layers with charge transfer to analyze doping efficiency or compute conductivity of doped injeciton layers.

Tutorial files:

The settings file can be created manually with the instructions given below or be downloaded here.

Computation of microscopic inpus with QuantumPatch

This simulation requires multiple QP runs on a mixed morphology from Deposit. Details and sample input files can be found in this use case.

Settings

A detailed description will follow shortly. In the meanwhile, please setup LightForge as depicted below. Please note that the above mentioned usecase may produce slightly different output files, as this project is still working progress.

General tab

The setup below is for analyzing doping activation, computing transport activation energy via temperature dependence and bulk conductivity in a doped material. Electrodes are therefore not included. Feel free to inlcude electrodes if you wish to analyze fermi-level alignment and injection behaviour. Remember to switch off PBC in x-direction when including electrodes.

IO tab

Inputs as depicted below are required:

  • Disorder for both materials (with site energy prediction enabled, see "Device" below)
  • Electronic couplings
  • Output of a CT and EAIP run
  • Vacuum EA of the dopant

A description of required QP runs is available here.

Materials tab

Remark: Below, we set EA and IP values by hand. If you ran EAIP with sufficient statistics and got the dopant level from a vacuum EA run as described above, you can load energy levels directly from QP by setting "input_mode_transport" to "QP: sig, eaip PAR:l".

Device tab

As depicted below, the LightForge morphology is generated without stochastic expansion by including explicit site energies computed on a periodically expanded morphology in QuantumPatch. Checkout the docu on the QuantumPatch postprocessing tab (command description available here with example settings) or this tutorial to see how to run a respective disorder run in QP. The respective Analysis.zip file contains all required input files.

Topology tab

Physics tab

In addition to the setup depicted below, check the "show advanced" checkbox and insert values 0.4, 0.1, 0.1 in the mesh_scale table.

Operation tab

Analysis tab

Computational resources

Simulation using lightforge

Run lightforge by typing:

# For V4
$OPENMPI_PATH/bin/mpirun -x OMP_NUM_THREADS --bind-to none -n 60 --mca btl self,vader,tcp python -m mpi4py $LFPATH/lightforge.py -s settings
# For V3 and below
$MPI_PATH/bin/mpirun -np 60 python -m mpi4py $LFPATH/lightforge.py -s settings

The results of the search are