A comprehensive toolkit for calculating and visualizing photoluminescence spectra of quantum defects. It also supports the analysis of other optical properties of point defects in insulators and semiconductors.
Warning
This package is currently under active development.
DefectPL is designed to compute the photoluminescence intensity of point defects in solids using the methodology described in New J. Phys. 16 (2014) 073026. It also provides tools to calculate and plot related quantities such as:
- Partial Huang-Rhys factors
- Huang-Rhys factor
- Debye-Waller factor
- Inverse participation ratios (IPR)
- Localization ratios
- Vibrational displacements
- Effect of Isotope substitution
- Photoluminescence Spectra in the High Huang-Rhys Factor Regime
If you use this package in your research, please consider citing:
- Carbon with Stone-Wales defect as quantum emitter in h-BN, Phys. Rev. B 111, 104109 (2025): https://doi.org/10.1103/PhysRevB.111.104109
- High-throughput computational search for group-IV-related quantum defects as spin-photon interfaces in 4H-SiC, ChemRxiv (2025): https://doi.org/10.26434/chemrxiv-2025-7whnf9
Full documentation is available at: https://Shibu778.github.io/defectpl/
Install via pip:
pip install defectpl
Install via conda:
conda install conda-forge::defectpl
Install from GitHub:
git clone https://github.com/Shibu778/defectpl.git cd defectpl/defectpl pip install -e .
Here’s a minimal example using data for a negative NV center in diamond:
from defectpl.defectpl import DefectPl
band_yaml = "../tests/data/band.yaml"
contcar_gs = "../tests/data/CONTCAR_gs"
contcar_es = "../tests/data/CONTCAR_es"
out_dir = "./plots"
EZPL = 1.95
gamma = 2
plot_all = True
iplot_xlim = [1000, 2000]
defctpl = DefectPl(
band_yaml,
contcar_gs,
contcar_es,
EZPL,
gamma,
iplot_xlim=iplot_xlim,
plot_all=plot_all,
out_dir=out_dir,
)
Contributions, suggestions, and bug reports are welcome! If you encounter any issues, please open an issue or submit a pull request.
Main Maintainer: Shibu Meher, Manoj Dey