Raw Data Sources¶
The table below describes every file in data/raw/ along with its full APA
and BibTeX citation.
Raw Data Sources¶
This file documents the origin of every raw data file in this directory, with full APA and BibTeX citations.
Shannon_Effective_Ionic_Radii.csv¶
Ionic radii extracted from the supplementary data of the Bartel et al. (2019) tolerance-factor paper.
APA
Bartel, C. J., Sutton, C., Goldsmith, B. R., Ouyang, R., Musgrave, C. B., Ghiringhelli, L. M., & Scheffler, M. (2019). New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances, 5(2), eaav0693. https://doi.org/10.1126/sciadv.aav0693
BibTeX
@article{Bartel2019,
author = {Bartel, Christopher J. and Sutton, Christopher and Goldsmith, Bryan R.
and Ouyang, Runhai and Musgrave, Charles B. and Ghiringhelli, Luca M.
and Scheffler, Matthias},
title = {New tolerance factor to predict the stability of perovskite oxides and halides},
journal = {Science Advances},
year = {2019},
volume = {5},
number = {2},
pages = {eaav0693},
doi = {10.1126/sciadv.aav0693}
}
Expanded_Shannon_Effective_Ionic_Radii.csv¶
Shannon ionic radii extended to a wider range of oxidation states and coordination environments using machine learning.
APA
Baloch, A. A. B., Alqahtani, S. M., Mumtaz, F., Muqaibel, A. H., Rashkeev, S. N., & Alharbi, F. H. (2021). Extending Shannon's ionic radii database using machine learning. Physical Review Materials, 5(4), 043804. https://doi.org/10.1103/PhysRevMaterials.5.043804
BibTeX
@article{Baloch2021,
author = {Baloch, Ahmer A. B. and Alqahtani, Saad M. and Mumtaz, Faisal
and Muqaibel, Ali H. and Rashkeev, Sergey N. and Alharbi, Fahhad H.},
title = {Extending {Shannon}'s ionic radii database using machine learning},
journal = {Physical Review Materials},
year = {2021},
volume = {5},
number = {4},
pages = {043804},
doi = {10.1103/PhysRevMaterials.5.043804}
}
Turnley_Ionic_Radii.xlsx¶
Revised ionic radii proposed specifically for chalcogenide perovskite tolerance factor analysis.
APA
Turnley, J. W., Agarwal, S., & Agrawal, R. (2024). Rethinking tolerance factor analysis for chalcogenide perovskites. Materials Horizons, 11(19), 4802–4808. https://doi.org/10.1039/D4MH00689E
BibTeX
@article{Turnley2024,
author = {Turnley, Jonathan W. and Agarwal, Shubhanshu and Agrawal, Rakesh},
title = {Rethinking tolerance factor analysis for chalcogenide perovskites},
journal = {Materials Horizons},
year = {2024},
volume = {11},
number = {19},
pages = {4802--4808},
doi = {10.1039/D4MH00689E}
}
atomic_features.csv & electronegativities.csv¶
Elemental features (atomic number, electronegativity, etc.) used as ML
descriptors; sourced from the supplementary data of Bartel et al. (2019)
(same reference as Shannon_Effective_Ionic_Radii.csv).
APA
Bartel, C. J., et al. (2019). Science Advances, 5(2), eaav0693. https://doi.org/10.1126/sciadv.aav0693
(See full citation above.)
pettifor_embedding.csv¶
Non-orthogonal Pettifor elemental embeddings derived from a similarity measure between chemical elements, used as compositional descriptors in ML models.
APA
Cerqueira, T. F. T., Wang, H., Botti, S., & Marques, M. A. L. (2024). A non-orthogonal representation of the chemical space. arXiv preprint, arXiv:2406.19761. https://doi.org/10.48550/arXiv.2406.19761
BibTeX
@misc{Cerqueira2024,
author = {Cerqueira, Tiago F. T. and Wang, Haichen and Botti, Silvana
and Marques, Miguel A. L.},
title = {A non-orthogonal representation of the chemical space},
year = {2024},
eprint = {2406.19761},
archivePrefix = {arXiv},
primaryClass = {cond-mat.mtrl-sci},
doi = {10.48550/arXiv.2406.19761}
}
chalcogen_semicon_bandgap.csv¶
Auto-generated database of semiconductor band gaps mined from the literature using NLP (ChemDataExtractor 2.0).
APA
Dong, Q., & Cole, J. M. (2022). Auto-generated database of semiconductor band gaps using ChemDataExtractor. Scientific Data, 9(1), 193. https://doi.org/10.1038/s41597-022-01294-6
BibTeX
chalcogenides_bandgap_devices.csv¶
Device performance data compiled from three sources:
[1] Sopiha et al. (2022) — review of chalcogenide perovskite optoelectronics¶
APA
Sopiha, K. V., Comparotto, C., Márquez, J. A., & Scragg, J. J. S. (2022). Chalcogenide perovskites: Tantalizing prospects, challenging materials. Advanced Optical Materials, 10(3), 2101704. https://doi.org/10.1002/adom.202101704
BibTeX
@article{Sopiha2022,
author = {Sopiha, Kostiantyn V. and Comparotto, Corrado and
M{\'{a}}rquez, Jos{\'{e}} A. and Scragg, Jonathan J. S.},
title = {Chalcogenide Perovskites: Tantalizing Prospects, Challenging Materials},
journal = {Advanced Optical Materials},
year = {2022},
volume = {10},
number = {3},
pages = {2101704},
doi = {10.1002/adom.202101704}
}
[2] Zhang et al. (2025) — LaScS₃ transparent conducting films¶
APA
Zhang, H., Zhu, J., Fang, J., Wu, X., Zeng, B., Han, Y., Ming, C., & Sun, Y.-Y. (2025). p-Type transparent conducting material realized by composite thin film of chalcogenide perovskite LaScS₃ and graphene. Advanced Functional Materials, e2524382. https://doi.org/10.1002/adfm.202524382
BibTeX
@article{Zhang2025,
author = {Zhang, Han and Zhu, Junhao and Fang, Jiao and Wu, Xiaowei and
Zeng, Biao and Han, Yanbing and Ming, Chen and Sun, Yi-Yang},
title = {p-Type Transparent Conducting Material Realized by Composite Thin Film
of Chalcogenide Perovskite {LaScS}$_3$ and Graphene},
journal = {Advanced Functional Materials},
year = {2025},
pages = {e2524382},
doi = {10.1002/adfm.202524382}
}
[3] Perera et al. (2016) — chalcogenide perovskites as emerging ionic semiconductors¶
APA
Perera, S., Hui, H., Zhao, C., Xue, H., Sun, F., Deng, C., Gross, N., Milleville, C., Xu, X., Watson, D. F., Weinstein, B., Sun, Y.-Y., Zhang, S., & Zeng, H. (2016). Chalcogenide perovskites – an emerging class of ionic semiconductors. Nano Energy, 22, 129–135. https://doi.org/10.1016/j.nanoen.2016.02.020
BibTeX
@article{Perera2016,
author = {Perera, Samanthe and Hui, Haolei and Zhao, Chuan and Xue, Hongtao and
Sun, Fan and Deng, Chenhua and Gross, Nelson and Milleville, Chris and
Xu, Xiaohong and Watson, David F. and Weinstein, Bernard and
Sun, Yi-Yang and Zhang, Shengbai and Zeng, Hao},
title = {Chalcogenide perovskites -- an emerging class of ionic semiconductors},
journal = {Nano Energy},
year = {2016},
volume = {22},
pages = {129--135},
doi = {10.1016/j.nanoen.2016.02.020}
}
perovskite_bandgap_devices.csv¶
NOMAD dataset of perovskite device data.
APA
NOMAD Repository. (2024). Perovskite device dataset [Data set]. NOMAD. https://doi.org/10.17172/NOMAD/2024.09.24-1
BibTeX
shuffled_dataset_chalcogenide_pvk.csv & shuffled_dataset_chalcogenide_pvk_new_r.csv¶
Chalcogenide perovskite experimental stability dataset compiled from
Sopiha et al. (2022) and Bartel et al. (2019) (both cited above).
The _new_r variant uses updated ionic radii from Turnley et al. (2024)
(also cited above).
(No additional citation required beyond those already listed.)
SJ_limit.csv & DJ_limit.csv¶
Theoretical PCE limits from the Shockley–Queisser detailed-balance model. Numerical data computed using the open-source implementation at https://github.com/marcus-cmc/Shockley-Queisser-limit, based on the original paper:
APA
Shockley, W., & Queisser, H. J. (1961). Detailed balance limit of efficiency of p-n junction solar cells. Journal of Applied Physics, 32(3), 510–519. https://doi.org/10.1063/1.1736034
BibTeX
cols.csv & ops.csv¶
Internal helper files listing column names and order-parameter descriptor labels used during feature engineering. No external citation required.
Summary of DOIs¶
| File(s) | DOI |
|---|---|
Shannon_Effective_Ionic_Radii.csv, atomic_features.csv, electronegativities.csv, shuffled_dataset_chalcogenide_pvk.csv |
10.1126/sciadv.aav0693 |
Expanded_Shannon_Effective_Ionic_Radii.csv |
10.1103/PhysRevMaterials.5.043804 |
Turnley_Ionic_Radii.xlsx, shuffled_dataset_chalcogenide_pvk_new_r.csv |
10.1039/D4MH00689E |
pettifor_embedding.csv |
10.48550/arXiv.2406.19761 |
chalcogen_semicon_bandgap.csv |
10.1038/s41597-022-01294-6 |
chalcogenides_bandgap_devices.csv |
10.1002/adom.202101704 · 10.1002/adfm.202524382 · 10.1016/j.nanoen.2016.02.020 |
perovskite_bandgap_devices.csv |
10.17172/NOMAD/2024.09.24-1 |
SJ_limit.csv, DJ_limit.csv |
10.1063/1.1736034 |