{"id":"https://openalex.org/W3043828258","doi":"https://doi.org/10.1021/acs.chemmater.0c02005","title":"Formation of Color Centers in Lead Iodide Perovskites: Self-Trapping and Defects in the Bulk and Surfaces","display_name":"Formation of Color Centers in Lead Iodide Perovskites: Self-Trapping and Defects in the Bulk and Surfaces","publication_year":2020,"publication_date":"2020-07-21","ids":{"openalex":"https://openalex.org/W3043828258","doi":"https://doi.org/10.1021/acs.chemmater.0c02005","mag":"3043828258"},"language":"en","primary_location":{"id":"doi:10.1021/acs.chemmater.0c02005","doi":"https://doi.org/10.1021/acs.chemmater.0c02005","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.chemmater.0c02005","pdf_url":null,"source":{"id":"https://openalex.org/S66104727","display_name":"Chemistry of Materials","issn_l":"0897-4756","issn":["0897-4756","1520-5002"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-3","ki-jl-1","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemistry of Materials","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://zenodo.org/record/5220708","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040182388","display_name":"Francesco Ambrosio","orcid":"https://orcid.org/0000-0002-6388-9586","observed_orcids":["https://orcid.org/0000-0002-6388-9586"]},"institutions":[{"id":"https://openalex.org/I30771326","display_name":"Italian Institute of Technology","ror":"https://ror.org/042t93s57","country_code":"IT","type":"facility","lineage":["https://openalex.org/I30771326"]},{"id":"https://openalex.org/I4403928382","display_name":"Istituto di Scienze e Tecnologie Chimiche \"Giulio Natta\"","ror":"https://ror.org/04r43k021","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210155236","https://openalex.org/I4403928382"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Francesco Ambrosio","raw_affiliation_strings":["CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy","Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy"],"raw_orcid":"https://orcid.org/0000-0002-6388-9586","affiliations":[{"raw_affiliation_string":"CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy","institution_ids":["https://openalex.org/I30771326"]},{"raw_affiliation_string":"Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I4403928382"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063587455","display_name":"Edoardo Mosconi","orcid":"https://orcid.org/0000-0001-5075-6664","observed_orcids":["https://orcid.org/0000-0001-5075-6664"]},"institutions":[{"id":"https://openalex.org/I4403928382","display_name":"Istituto di Scienze e Tecnologie Chimiche \"Giulio Natta\"","ror":"https://ror.org/04r43k021","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210155236","https://openalex.org/I4403928382"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Edoardo Mosconi","raw_affiliation_strings":["Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy"],"raw_orcid":"https://orcid.org/0000-0001-5075-6664","affiliations":[{"raw_affiliation_string":"Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I4403928382"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026265404","display_name":"Ahmed A. Alasmari","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I28022161","display_name":"King Saud University","ror":"https://ror.org/02f81g417","country_code":"SA","type":"education","lineage":["https://openalex.org/I28022161"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Ahmed A. Alasmari","raw_affiliation_strings":["Physics and Astronomy Department, College of Science, King Saud University, Riyadh 12372, Saudi Arabia","The First Industrial Institute, TVTC, Riyadh 12613, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Physics and Astronomy Department, College of Science, King Saud University, Riyadh 12372, Saudi Arabia","institution_ids":["https://openalex.org/I28022161"]},{"raw_affiliation_string":"The First Industrial Institute, TVTC, Riyadh 12613, Saudi Arabia","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035544575","display_name":"Fatmah Ali Alasmary","orcid":"https://orcid.org/0000-0003-2817-9228","observed_orcids":["https://orcid.org/0000-0003-2817-9228"]},"institutions":[{"id":"https://openalex.org/I28022161","display_name":"King Saud University","ror":"https://ror.org/02f81g417","country_code":"SA","type":"education","lineage":["https://openalex.org/I28022161"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Fatmah A. S. Alasmary","raw_affiliation_strings":["Chemistry Department, College of Science, King Saud University, Riyadh 12372, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Department, College of Science, King Saud University, Riyadh 12372, Saudi Arabia","institution_ids":["https://openalex.org/I28022161"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004004400","display_name":"Daniele Meggiolaro","orcid":"https://orcid.org/0000-0001-9717-133X","observed_orcids":["https://orcid.org/0000-0001-9717-133X"]},"institutions":[{"id":"https://openalex.org/I4403928382","display_name":"Istituto di Scienze e Tecnologie Chimiche \"Giulio Natta\"","ror":"https://ror.org/04r43k021","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210155236","https://openalex.org/I4403928382"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Daniele Meggiolaro","raw_affiliation_strings":["Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy"],"raw_orcid":"https://orcid.org/0000-0001-9717-133X","affiliations":[{"raw_affiliation_string":"Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I4403928382"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5029460508","display_name":"Filippo De Angelis","orcid":"https://orcid.org/0000-0003-3833-1975","observed_orcids":["https://orcid.org/0000-0003-3833-1975"]},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]},{"id":"https://openalex.org/I28022161","display_name":"King Saud University","ror":"https://ror.org/02f81g417","country_code":"SA","type":"education","lineage":["https://openalex.org/I28022161"]},{"id":"https://openalex.org/I30771326","display_name":"Italian Institute of Technology","ror":"https://ror.org/042t93s57","country_code":"IT","type":"facility","lineage":["https://openalex.org/I30771326"]},{"id":"https://openalex.org/I4403928382","display_name":"Istituto di Scienze e Tecnologie Chimiche \"Giulio Natta\"","ror":"https://ror.org/04r43k021","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210155236","https://openalex.org/I4403928382"]}],"countries":["IT","SA"],"is_corresponding":true,"raw_author_name":"Filippo De Angelis","raw_affiliation_strings":["Chemistry Department, College of Science, King Saud University, Riyadh 12372, Saudi Arabia","CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy","Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy","Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy"],"raw_orcid":"https://orcid.org/0000-0003-3833-1975","affiliations":[{"raw_affiliation_string":"Chemistry Department, College of Science, King Saud University, Riyadh 12372, Saudi Arabia","institution_ids":["https://openalex.org/I28022161"]},{"raw_affiliation_string":"CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy","institution_ids":["https://openalex.org/I30771326"]},{"raw_affiliation_string":"Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche \u201cGiulio Natta\u201d (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I4403928382"]},{"raw_affiliation_string":"Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5029460508","https://openalex.org/A5040182388"],"corresponding_institution_ids":["https://openalex.org/I27483092","https://openalex.org/I28022161","https://openalex.org/I30771326","https://openalex.org/I4403928382"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":null,"fwci":1.8913,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.85504603,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"32","issue":"16","first_page":"6916","last_page":"6924"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10247","display_name":"Perovskite Materials and Applications","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10247","display_name":"Perovskite Materials and Applications","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10107","display_name":"Ferroelectric and Piezoelectric Materials","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10275","display_name":"2D Materials and Applications","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/color-centers","display_name":"color centers","score":0.7870000004768372},{"id":"https://openalex.org/keywords/hole-self-trapping","display_name":"hole self-trapping","score":0.906000018119812},{"id":"https://openalex.org/keywords/methylammonium-lead-iodide","display_name":"methylammonium lead iodide","score":0.9120000004768372},{"id":"https://openalex.org/keywords/lead-halide-perovskites","display_name":"lead halide perovskites","score":0.8550000190734863},{"id":"https://openalex.org/keywords/frenkel-defects","display_name":"Frenkel defects","score":0.8399999737739563},{"id":"https://openalex.org/keywords/iodine-vacancies","display_name":"iodine vacancies","score":0.777999997138977},{"id":"https://openalex.org/keywords/surface-defects","display_name":"surface defects","score":0.6269999742507935},{"id":"https://openalex.org/keywords/grain-boundaries","display_name":"grain boundaries","score":0.8709999918937683},{"id":"https://openalex.org/keywords/surface-passivation","display_name":"surface passivation","score":0.9409999847412109},{"id":"https://openalex.org/keywords/perovskite-stability","display_name":"perovskite stability","score":0.765999972820282},{"id":"https://openalex.org/keywords/exciton-self-trapping","display_name":"exciton self-trapping","score":0.6990000009536743}],"concepts":[{"id":"https://openalex.org/C2777924906","wikidata":"https://www.wikidata.org/wiki/Q34168","display_name":"Trapping","level":2,"score":0.723132848739624},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.6514778733253479},{"id":"https://openalex.org/C114221277","wikidata":"https://www.wikidata.org/wiki/Q899743","display_name":"Vacancy defect","level":2,"score":0.5801713466644287},{"id":"https://openalex.org/C2778870691","wikidata":"https://www.wikidata.org/wiki/Q44794658","display_name":"Iodide","level":2,"score":0.5372296571731567},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5141213536262512},{"id":"https://openalex.org/C33574316","wikidata":"https://www.wikidata.org/wiki/Q917260","display_name":"Passivation","level":3,"score":0.5086801648139954},{"id":"https://openalex.org/C171560689","wikidata":"https://www.wikidata.org/wiki/Q193086","display_name":"Halide","level":2,"score":0.4742419123649597},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3477094769477844},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.26099345088005066},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.18933656811714172},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.1448899805545807},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0},{"id":"https://openalex.org/C2779227376","wikidata":"https://www.wikidata.org/wiki/Q6505497","display_name":"Layer (electronics)","level":2,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.chemmater.0c02005","doi":"https://doi.org/10.1021/acs.chemmater.0c02005","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.chemmater.0c02005","pdf_url":null,"source":{"id":"https://openalex.org/S66104727","display_name":"Chemistry of Materials","issn_l":"0897-4756","issn":["0897-4756","1520-5002"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-3","ki-jl-1","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemistry of Materials","raw_type":"journal-article"},{"id":"pmh:oai:iris.unibas.it:11563/174220","doi":null,"is_oa":false,"landing_page_url":"https://hdl.handle.net/11563/174220","pdf_url":null,"source":{"id":"https://openalex.org/S4377196360","display_name":"CINECA IRIS Institutional Research Information System (University of Basilicata)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I20272500","host_organization_name":"University of Basilicata","host_organization_lineage":["https://openalex.org/I20272500"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:zenodo.org:5220708","doi":null,"is_oa":true,"landing_page_url":"https://zenodo.org/record/5220708","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:zenodo.org:5220708","doi":null,"is_oa":true,"landing_page_url":"https://zenodo.org/record/5220708","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G2271046104","display_name":null,"funder_award_id":"764047","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"}],"funders":[{"id":"https://openalex.org/F4320321145","display_name":"King Saud University","ror":"https://ror.org/02f81g417"},{"id":"https://openalex.org/F4320321873","display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca","ror":"https://ror.org/0166hxq48"},{"id":"https://openalex.org/F4320326523","display_name":"Universit\u00e0 degli Studi di Perugia","ror":"https://ror.org/00x27da85"},{"id":"https://openalex.org/F4320332999","display_name":"Horizon 2020 Framework Programme","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":69,"referenced_works":["https://openalex.org/W339454090","https://openalex.org/W1766513776","https://openalex.org/W1961594228","https://openalex.org/W1968755006","https://openalex.org/W1970623278","https://openalex.org/W1973499464","https://openalex.org/W1979086238","https://openalex.org/W1981814213","https://openalex.org/W1986731219","https://openalex.org/W1989060947","https://openalex.org/W1991889838","https://openalex.org/W2000770615","https://openalex.org/W2008423326","https://openalex.org/W2014166972","https://openalex.org/W2023390323","https://openalex.org/W2025986565","https://openalex.org/W2026127931","https://openalex.org/W2032089901","https://openalex.org/W2032361405","https://openalex.org/W2039948490","https://openalex.org/W2056269736","https://openalex.org/W2058639279","https://openalex.org/W2086458318","https://openalex.org/W2114118829","https://openalex.org/W2116027828","https://openalex.org/W2157058142","https://openalex.org/W2271979700","https://openalex.org/W2320528970","https://openalex.org/W2322479756","https://openalex.org/W2333135987","https://openalex.org/W2335117866","https://openalex.org/W2407301082","https://openalex.org/W2512549170","https://openalex.org/W2513325625","https://openalex.org/W2533641981","https://openalex.org/W2542099185","https://openalex.org/W2561430171","https://openalex.org/W2575240050","https://openalex.org/W2580909769","https://openalex.org/W2667680239","https://openalex.org/W2744112770","https://openalex.org/W2765542185","https://openalex.org/W2767230805","https://openalex.org/W2778264656","https://openalex.org/W2783402699","https://openalex.org/W2786672090","https://openalex.org/W2788131257","https://openalex.org/W2791806299","https://openalex.org/W2799921494","https://openalex.org/W2885360841","https://openalex.org/W2885680885","https://openalex.org/W2903855360","https://openalex.org/W2903976592","https://openalex.org/W2913429748","https://openalex.org/W2916785621","https://openalex.org/W2920389475","https://openalex.org/W2922572532","https://openalex.org/W2923835578","https://openalex.org/W2947780216","https://openalex.org/W2949570353","https://openalex.org/W2953869605","https://openalex.org/W2966411535","https://openalex.org/W2968610123","https://openalex.org/W2969545658","https://openalex.org/W2995719176","https://openalex.org/W3000862874","https://openalex.org/W3003800892","https://openalex.org/W3006440331","https://openalex.org/W3012201147"],"related_works":["https://openalex.org/W6912544770","https://openalex.org/W2783402699","https://openalex.org/W2786672090","https://openalex.org/W4205470483","https://openalex.org/W2334115508","https://openalex.org/W2946814039","https://openalex.org/W2037223505","https://openalex.org/W4403684402","https://openalex.org/W2258688785","https://openalex.org/W4310692281"],"abstract_inverted_index":{"Self-trapping":[0,129],"of":[1,4,11,16,29,47,70,87,145,162,210],"excitons":[2],"or":[3],"free":[5],"charges":[6],"associated":[7,126],"with":[8,125],"the":[9,45,68,97,120,141,151,155,160,170,188,205],"formation":[10,37,69,161],"color":[12,163],"centers":[13],"is":[14,115,136,201],"typical":[15,146],"conventional":[17],"halides.":[18],"By":[19],"analogy,":[20],"lead":[21,52,152,193,214],"halide":[22,215],"perovskites":[23,195],"could":[24],"in":[25,50,96,103,119,192],"principle":[26],"show":[27],"self-trapping":[28,49,86,114],"photogenerated":[30],"charge":[31],"carriers,":[32],"possibly":[33],"leading":[34],"to":[35,117,140],"defect":[36],"and":[38,65,76,89,99,106,154,184,196,207],"long-term":[39,208],"material":[40],"instability.":[41],"Here":[42],"we":[43],"investigate":[44],"energetics":[46],"hole":[48,113],"methylammonium":[51],"iodide":[53,194],"(MAPbI":[54],"3":[55,79,175],")":[56],"by":[57,85],"performing":[58],"first-principles":[59],"electronic":[60],"structure":[61],"calculations.":[62],"The":[63,143],"thermodynamics":[64],"kinetics":[66],"for":[67,169,203],"bridging":[71],"I":[72],"2":[73,172],"\u2013":[74,80],"dimers":[75],"iodine":[77],"vacancy/I":[78],"trimer":[81],"Frenkel":[82],"defects,":[83,148],"originated":[84],"one":[88],"two":[90],"holes,":[91],"respectively,":[92],"are":[93,187],"investigated":[94],"both":[95,104],"bulk":[98],"at":[100,132],"selected":[101],"surfaces,":[102,133],"pristine":[105],"defective":[107],"systems.":[108],"Our":[109],"results":[110,179],"indicate":[111,181],"that":[112,182,197],"unlikely":[116],"occur":[118],"bulk,":[121],"being":[122],"thermodynamically":[123],"unfavorable":[124,131],"high-energy":[127],"barriers.":[128],"remains":[130],"though":[134],"it":[135],"significantly":[137],"stabilized":[138],"compared":[139],"bulk.":[142],"inclusion":[144],"hole-trapping":[147],"such":[149],"as":[150],"vacancy":[153],"interstitial":[156],"iodine,":[157],"further":[158],"stabilizes":[159],"centers,":[164],"which":[165],"eventually":[166],"become":[167],"stable":[168],"PbI":[171],"-terminated":[173],"MAPbI":[174],"surface.":[176],"Overall,":[177],"our":[178],"clearly":[180],"surfaces":[183],"grain":[185],"boundaries":[186],"main":[189],"instability":[190],"sources":[191],"tailoring":[198],"surface":[199],"passivation":[200],"crucial":[202],"improving":[204],"performance":[206],"stability":[209],"devices":[211],"based":[212],"on":[213],"perovskites.":[216]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":10},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":1}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2020-07-29T00:00:00"}