Exploring the defect landscape and dopability of chalcogenide perovskite BaZrS3
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866915232262127616 |
|---|---|
| author | Desai, Rushik Agarwal, Shubhanshu Vincent, Kiruba Catherine Strachan, Alejandro Agrawal, Rakesh Mannodi-Kanakkithodi, Arun |
| author_facet | Desai, Rushik Agarwal, Shubhanshu Vincent, Kiruba Catherine Strachan, Alejandro Agrawal, Rakesh Mannodi-Kanakkithodi, Arun |
| contents | BaZrS3 is a chalcogenide perovskite that has shown promise as a photovoltaic absorber, but its performance is limited because of defects and impurities that have a direct influence on carrier concentrations. Functional dopants that show lower donor-type or acceptor-type formation energies than naturally occurring defects can help tune the optoelectronic properties of BaZrS3. In this work, we applied first principles computations to comprehensively investigate the defect landscape of BaZrS3, including all intrinsic defects and a set of selected impurities and dopants. BaZrS3 intrinsically exhibits n-type equilibrium conductivity under both S-poor and S-rich conditions, which remains largely unchanged in the presence of O and H impurities. La and Nb dopants created stable donor-type defects, which made BaZrS3 even more n-type, whereas As and P dopants formed amphoteric defects with relatively high formation energies. This work highlights the difficulty of creating p-type BaZrS3 owing to the low formation energies of donor defects, both intrinsic and extrinsic. Defect formation energies were also used to compute expected defect concentrations and make comparisons with experimentally reported values. Our dataset of defects in BaZrS3 paves the path for training machine learning models to subsequently perform larger-scale prediction and screening of defects and dopants across many chalcogenide perovskites, including cation-site or anion-site alloys. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_16561 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Exploring the defect landscape and dopability of chalcogenide perovskite BaZrS3 Desai, Rushik Agarwal, Shubhanshu Vincent, Kiruba Catherine Strachan, Alejandro Agrawal, Rakesh Mannodi-Kanakkithodi, Arun Materials Science BaZrS3 is a chalcogenide perovskite that has shown promise as a photovoltaic absorber, but its performance is limited because of defects and impurities that have a direct influence on carrier concentrations. Functional dopants that show lower donor-type or acceptor-type formation energies than naturally occurring defects can help tune the optoelectronic properties of BaZrS3. In this work, we applied first principles computations to comprehensively investigate the defect landscape of BaZrS3, including all intrinsic defects and a set of selected impurities and dopants. BaZrS3 intrinsically exhibits n-type equilibrium conductivity under both S-poor and S-rich conditions, which remains largely unchanged in the presence of O and H impurities. La and Nb dopants created stable donor-type defects, which made BaZrS3 even more n-type, whereas As and P dopants formed amphoteric defects with relatively high formation energies. This work highlights the difficulty of creating p-type BaZrS3 owing to the low formation energies of donor defects, both intrinsic and extrinsic. Defect formation energies were also used to compute expected defect concentrations and make comparisons with experimentally reported values. Our dataset of defects in BaZrS3 paves the path for training machine learning models to subsequently perform larger-scale prediction and screening of defects and dopants across many chalcogenide perovskites, including cation-site or anion-site alloys. |
| title | Exploring the defect landscape and dopability of chalcogenide perovskite BaZrS3 |
| topic | Materials Science |
| url | https://arxiv.org/abs/2501.16561 |