MikeHeiber/Excimontec: Exciton Spin and Correlated Disorder Update!
| Main Author: | Michael C. Heiber |
|---|---|
| Format: | info software Journal |
| Terbitan: |
, 2017
|
| Online Access: |
https://zenodo.org/record/861888 |
Daftar Isi:
- Excimontec is an open-source lattice KMC simulation software package for modeling organic semiconductor materials and devices, such as OPVs, OLEDs, and more. The software is being developed in C++11 and optimized for efficient execution on high performance computing clusters using MPI. This software package uses object-oriented design and extends the KMC_Lattice framework. This alpha release is built with KMC_Lattice v2.0-alpha.5 and allows the user to perform several simulation tests relevant for OPV and OLED devices. See the README for more information. Major New Updates in v0.3-alpha: Excitons now have a spin parameter to designate them as in either a singlet or triplet state. Singlet and triplet excitons have separate lifetimes and hopping rate constants. Singlets hop via a FRET mechanism and triplets hop via a Dexter electron exchange mechanism. Exciton intersystem and reverse intersystem crossing events dictated by a designated singlet-triplet splitting energy. Exciton-exciton and exciton-polaron annihilations events that depend on the spin state of the excitons Ability to create a correlated Gaussian density of states with 3 options for correlation functions and a specified characteristic correlation length. Improved input parameter file checking. Improved performance of exciton and polaron event calculations. NOTE: This software is still in the alpha phase of development, and as such, there may still be bugs that need to be squashed. Please report any bugs or submit feature requests in the Issues section. This release was developed under the financial assistance award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD).