PyPhotonics: A python package for the evaluation of luminescence properties of defects
The prediction of the photoluminescence line-shape of defect systems from first principles is becoming an important tool for the discovery of quantum emission defects in semiconductors. Using a sequence of density functional theory calculations based on the VASP code, PyPhotonics calculates the Huan...
Uloženo v:
| Vydáno v: | Computer physics communications Ročník 273; s. 108222 |
|---|---|
| Hlavní autoři: | , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
Elsevier B.V
01.04.2022
|
| Témata: | |
| ISSN: | 0010-4655 |
| On-line přístup: | Získat plný text |
| Tagy: |
Přidat tag
Žádné tagy, Buďte první, kdo vytvoří štítek k tomuto záznamu!
|
| Shrnutí: | The prediction of the photoluminescence line-shape of defect systems from first principles is becoming an important tool for the discovery of quantum emission defects in semiconductors. Using a sequence of density functional theory calculations based on the VASP code, PyPhotonics calculates the Huang-Rhys factor and plots the photoluminescence line-shape of the defect by processing the VASP output.
Program title: PyPhotonics
CPC Library link to program files:https://doi.org/10.17632/vy4ccz4hxz.1
Developer's repository link:https://github.com/sheriftawfikabbas/pyphotonics
Licensing provisions: GNU General Public License 3
Programming language: Python 3.9
Nature of problem: While density functional theory (DFT) codes can calculate properties of crystal defects, there are no available codes to calculate the photoluminescence line-shape and the Huang-Rhys factors for the defects computed using DFT.
Solution method: The PyPhotonics python code is a post-processing library written entirely in python, which takes as input the output files of the VASP and phonopy codes for a defect system, and calculates the Huang-Rhys factor and the PL lineshapes for that system. |
|---|---|
| ISSN: | 0010-4655 |
| DOI: | 10.1016/j.cpc.2021.108222 |