{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/inhomogeneous-defect-distribution-in-mixed","title":"Inhomogeneous Defect Distribution in Mixed-Polytype Metal Halide Perovskites","arxiv_id":"2211.00956","date":"2022-11-02","proceeding":null,"authors":["Young Won Woo","Zhenzhu Li","Young-Kwang Jung","Ji-Sang Park","Aron Walsh"],"abstract":"The competition between corner, edge and face-sharing octahedral networks is a cause of phase inhomogeneity in metal halide perovskite thin-films. Here we probe the charged iodine vacancy distribution and transport at the junction between cubic and hexagonal polytypes of CsPbI$_3$ from first-principles materials modelling. We predict a lower defect formation energy in the face-sharing regions, which correlates with a longer Pb$-$I bond length and causes a million-fold increase in local defect concentration. These defects are predicted to be more mobile in the face-sharing regions with a reduced activation energy for vacancy-mediated diffusion. We conclude that hexagonal phase inclusions or interfaces will act as defect sinks that could trap charges and enhance current-voltage hysteresis in perovskite-based solar cells and electrical devices.","url_abs":"https://arxiv.org/abs/2211.00956v1","url_pdf":"https://arxiv.org/pdf/2211.00956v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"inhomogeneous-defect-distribution-in-mixed","repo_url":"https://github.com/smtg-ucl/doped","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":null},{"paper_slug":"inhomogeneous-defect-distribution-in-mixed","repo_url":"https://github.com/wmd-group/polytype","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"tf","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}