Synthesis of Machine Learning-Predicted Cs<sub>2</sub>PbSnI<sub>6</sub> Double Perovskite Nanocrystals
Halide perovskites are positioned at the forefront of photonics, optoelectronics, and photovoltaics, owing to their excellent optical properties, with emission wavelengths ranging from blue to near-infrared, and their ease in manufacturing. However, their vast composition space and the corresponding emission energies are still not fully mapped, and guided high-throughput screening that allows for targeted material synthesis would be desirable. To this end, we use experimental data from the literature to build a machine learning model, predicting the band gap of 10,920 possible compositions. Focusing on one of the most promising candidates, Cs<sub>2</sub>PbSnI<sub>6</sub>, we validate the model by synthesizing and characterizing nanocrystals of the ordered 2-2 elpasolite (double perovskite) structure. The measured photoluminescence spectra agree with both ab initio GW band structure calculations and the machine learning-predicted band gap. Therefore, our study not only provides a machine learning model for the composition space of the halide perovskites but also introduces elpasolite Cs<sub>2</sub>PbSnI<sub>6</sub> as a promising candidate material for optoelectronic applications.
Authors
- Tze Chien Sum (ORCID: https://orcid.org/0000-0003-4049-2719)
- Andy Paul Chen (ORCID: https://orcid.org/0000-0002-7441-1174)
- Benjamin Lenz (ORCID: https://orcid.org/0000-0002-6720-8960)
- Martial Duchamp (ORCID: https://orcid.org/0000-0003-2105-3059)
- Carole Diederichs (ORCID: https://orcid.org/0000-0002-1383-5598)
- I Teng Cheong (ORCID: https://orcid.org/0000-0002-3584-9800)
- Kedar Hippalgaonkar (ORCID: https://orcid.org/0000-0002-1270-9047)
- Zengshan Xing (ORCID: https://orcid.org/0000-0002-2492-7834)
- Jose Recatala‐Gomez (ORCID: https://orcid.org/0000-0003-3560-2768)
- Mohamed-Raouf Amara (ORCID: https://orcid.org/0000-0002-0060-5654)
- Yeng Ming Lam (ORCID: https://orcid.org/0000-0001-9390-8074)
- Shakti P. Padhy (ORCID: https://orcid.org/0000-0003-0206-8351)
- Maria Hellgren (ORCID: https://orcid.org/0000-0001-9284-5251)
- Michele Casula (ORCID: https://orcid.org/0000-0002-2267-284X)
- Manaswita Kar (ORCID: https://orcid.org/0000-0001-5082-6140)
- Pritish Mishra (ORCID: https://orcid.org/0009-0000-8376-9760)
- Mengyuan Zhang (ORCID: https://orcid.org/0000-0003-4279-5705)
- Marina Cagnon Trouche
Institutions
- Agency for Science, Technology and Research (SG)
- Centre National de la Recherche Scientifique (FR)
- Nanyang Technological University (SG)
- Institut Universitaire de France (FR)
- Université Paris Cité (FR)
- Université Paris Sciences et Lettres (FR)
- École Normale Supérieure - PSL (FR)
- Sorbonne Université (FR)
- Energy Research Institute (CN)
- Institute of Materials Research and Engineering (SG)
- Institut de minéralogie, de physique des matériaux et de cosmochimie (FR)
Publication Details
- Journal
- ACS Nano
- Published
- 2025-02-06
- DOI
- https://doi.org/10.1021/acsnano.4c13500
- Citations
- 7
- Primary Topic
- Perovskite Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 5.11
Funders
- National Research Foundation
- National Research Foundation Singapore
- Ministry of Education - Singapore
- Agence Nationale de la Recherche
- Ministry of Education, India
- Sorbonne Université
- Science and Engineering Research Council