{"id":"https://openalex.org/W1983229698","doi":"https://doi.org/10.1103/physrevb.80.233102","title":"Polaronic trapping of electrons and holes by native defects in anatase TiO2","display_name":"Polaronic trapping of electrons and holes by native defects in anatase TiO2","publication_year":2009,"publication_date":"2009-12-16","ids":{"openalex":"https://openalex.org/W1983229698","doi":"https://doi.org/10.1103/physrevb.80.233102","mag":"1983229698"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.80.233102","doi":"https://doi.org/10.1103/physrevb.80.233102","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.80.233102","pdf_url":null,"source":{"id":"https://openalex.org/S6791298","display_name":"Physical Review B","issn_l":"1098-0121","issn":["1098-0121","1538-4489","1550-235X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W1983229698"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://hdl.handle.net/2262/50587","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5070797735","display_name":"Benjamin J. Morgan","orcid":"https://orcid.org/0000-0002-3056-8233","observed_orcids":["https://orcid.org/0000-0002-3056-8233"]},"institutions":[{"id":"https://openalex.org/I205274468","display_name":"Trinity College Dublin","ror":"https://ror.org/02tyrky19","country_code":"IE","type":"education","lineage":["https://openalex.org/I205274468"]}],"countries":["IE"],"is_corresponding":false,"raw_author_name":"Benjamin J. Morgan","raw_affiliation_strings":["School of Chemistry, Trinity College, University of Dublin, Dublin 2, Ireland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, Trinity College, University of Dublin, Dublin 2, Ireland","institution_ids":["https://openalex.org/I205274468"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070174488","display_name":"Graeme W. Watson","orcid":"https://orcid.org/0000-0001-6732-9474","observed_orcids":["https://orcid.org/0000-0001-6732-9474"]},"institutions":[{"id":"https://openalex.org/I205274468","display_name":"Trinity College Dublin","ror":"https://ror.org/02tyrky19","country_code":"IE","type":"education","lineage":["https://openalex.org/I205274468"]}],"countries":["IE"],"is_corresponding":false,"raw_author_name":"Graeme W. Watson","raw_affiliation_strings":["School of Chemistry, Trinity College, University of Dublin, Dublin 2, Ireland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, Trinity College, University of Dublin, Dublin 2, Ireland","institution_ids":["https://openalex.org/I205274468"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I205274468"],"apc_list":{"value":2675,"currency":"USD","value_usd":2675},"apc_paid":null,"fwci":9.1585,"has_fulltext":false,"cited_by_count":273,"citation_normalized_percentile":{"value":0.98272331,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"80","issue":"23","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0007999999797903001,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10472","display_name":"Semiconductor materials and devices","score":0.00039999998989515007,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/anatase-tio2","display_name":"anatase TiO2","score":0.9409999847412109},{"id":"https://openalex.org/keywords/native-defects","display_name":"intrinsic defects","score":0.9089999794960022},{"id":"https://openalex.org/keywords/oxygen-vacancies","display_name":"oxygen vacancies","score":0.656000018119812},{"id":"https://openalex.org/keywords/titanium-interstitials","display_name":"titanium interstitials","score":0.9750000238418579},{"id":"https://openalex.org/keywords/titanium-vacancies","display_name":"titanium vacancies","score":0.9959999918937683},{"id":"https://openalex.org/keywords/deep-donors","display_name":"deep donors","score":0.6660000085830688},{"id":"https://openalex.org/keywords/deep-acceptors","display_name":"deep acceptors","score":0.9739999771118164},{"id":"https://openalex.org/keywords/electron-trapping","display_name":"electron trapping","score":0.6259999871253967},{"id":"https://openalex.org/keywords/hole-trapping","display_name":"hole trapping","score":0.9990000128746033},{"id":"https://openalex.org/keywords/self-trapping","display_name":"self-trapping","score":0.7580000162124634},{"id":"https://openalex.org/keywords/small-polarons","display_name":"small polarons","score":0.8939999938011169},{"id":"https://openalex.org/keywords/defect-formation-energy","display_name":"defect formation energy","score":0.6909999847412109},{"id":"https://openalex.org/keywords/stoichiometry","display_name":"stoichiometry","score":0.7289999723434448},{"id":"https://openalex.org/keywords/dft-u","display_name":"DFT+U","score":0.7200000286102295}],"concepts":[{"id":"https://openalex.org/C64127065","wikidata":"https://www.wikidata.org/wiki/Q1074844","display_name":"Polaron","level":3,"score":0.7042008638381958},{"id":"https://openalex.org/C2777924906","wikidata":"https://www.wikidata.org/wiki/Q34168","display_name":"Trapping","level":2,"score":0.6746575832366943},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.5766670107841492},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5249060392379761},{"id":"https://openalex.org/C2777402863","wikidata":"https://www.wikidata.org/wiki/Q413357","display_name":"Anatase","level":4,"score":0.4858260154724121},{"id":"https://openalex.org/C2780080961","wikidata":"https://www.wikidata.org/wiki/Q176282","display_name":"Deep-level transient spectroscopy","level":3,"score":0.45862358808517456},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.45777958631515503},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.4302406311035156},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.3242429494857788},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.13904082775115967},{"id":"https://openalex.org/C185544564","wikidata":"https://www.wikidata.org/wiki/Q81197","display_name":"Nuclear physics","level":1,"score":0.11714506149291992},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"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/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C65165184","wikidata":"https://www.wikidata.org/wiki/Q218831","display_name":"Photocatalysis","level":3,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1103/physrevb.80.233102","doi":"https://doi.org/10.1103/physrevb.80.233102","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.80.233102","pdf_url":null,"source":{"id":"https://openalex.org/S6791298","display_name":"Physical Review B","issn_l":"1098-0121","issn":["1098-0121","1538-4489","1550-235X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},{"id":"pmh:http://www.rian.ie/89474/","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/2262/50587","pdf_url":null,"source":{"id":"https://openalex.org/S4306400033","display_name":"Arrow@dit (Dublin Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210144925","host_organization_name":"Technological University Dublin","host_organization_lineage":["https://openalex.org/I4210144925"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Morgan, BJ, Watson, GW, Polaronic trapping of electrons and holes by native defects in anatase TiO2, PHYSICAL REVIEW B, 80, 23, 2009, 233102","raw_type":"Journal article"}],"best_oa_location":{"id":"pmh:http://www.rian.ie/89474/","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/2262/50587","pdf_url":null,"source":{"id":"https://openalex.org/S4306400033","display_name":"Arrow@dit (Dublin Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210144925","host_organization_name":"Technological University Dublin","host_organization_lineage":["https://openalex.org/I4210144925"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Morgan, BJ, Watson, GW, Polaronic trapping of electrons and holes by native defects in anatase TiO2, PHYSICAL REVIEW B, 80, 23, 2009, 233102","raw_type":"Journal article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1657597550","https://openalex.org/W1967108360","https://openalex.org/W1970127494","https://openalex.org/W1970849738","https://openalex.org/W1971537572","https://openalex.org/W1972534749","https://openalex.org/W1979103628","https://openalex.org/W1981368803","https://openalex.org/W1982747359","https://openalex.org/W1986731219","https://openalex.org/W2004022193","https://openalex.org/W2004024800","https://openalex.org/W2007395042","https://openalex.org/W2007661557","https://openalex.org/W2024991097","https://openalex.org/W2025495062","https://openalex.org/W2028982492","https://openalex.org/W2036469082","https://openalex.org/W2042490355","https://openalex.org/W2042492216","https://openalex.org/W2042636343","https://openalex.org/W2047331432","https://openalex.org/W2051309862","https://openalex.org/W2051914523","https://openalex.org/W2059284424","https://openalex.org/W2062387493","https://openalex.org/W2070657324","https://openalex.org/W2085863606","https://openalex.org/W2087698390","https://openalex.org/W2088919275","https://openalex.org/W2094504822","https://openalex.org/W2115177063","https://openalex.org/W2119585240","https://openalex.org/W2121588810"],"related_works":["https://openalex.org/W2095701094","https://openalex.org/W2060944644","https://openalex.org/W1559726990","https://openalex.org/W2313706337","https://openalex.org/W2328772423","https://openalex.org/W2004022193","https://openalex.org/W2899839693","https://openalex.org/W2565944139","https://openalex.org/W2375548080","https://openalex.org/W2953207490"],"abstract_inverted_index":{"We":[0],"have":[1],"investigated":[2],"the":[3,53,109],"formation":[4,104],"of":[5,72,112],"native":[6],"defects":[7],"in":[8,57,95,102],"anatase":[9],"${\\text{TiO}}_{2}$":[10],"using":[11],"density":[12],"functional":[13],"theory":[14],"(DFT)":[15],"modified":[16],"with":[17,48,97,106],"on-site":[18],"Coulomb":[19],"terms":[20],"$(\\text{DFT}+U)$":[21],"applied":[22],"to":[23,38,90],"both":[24,73,83],"$\\text{Ti}\\text{":[25],"}d$":[26],"and":[27,33,45,75,85],"$\\text{O}\\text{":[28],"}p$":[29],"states.":[30],"Oxygen":[31],"vacancies":[32,64],"titanium":[34],"interstitials":[35],"are":[36,65],"found":[37],"be":[39],"deep":[40,58,66],"donors":[41],"that":[42,51],"trap":[43,87],"two":[44,54],"four":[46,69],"electrons,":[47],"transition":[49],"levels":[50],"explain":[52],"features":[55],"seen":[56],"level":[59],"transient":[60],"spectroscopy":[61],"experiments.":[62],"Titanium":[63],"acceptors":[67],"accommodating":[68],"holes.":[70],"Self-trapping":[71],"electrons":[74],"holes":[76],"is":[77],"also":[78],"predicted.":[79],"In":[80],"all":[81],"cases":[82],"donor":[84],"acceptor":[86],"states":[88],"correspond":[89],"strongly":[91],"localized":[92],"small":[93],"polarons,":[94],"agreement":[96],"experimental":[98],"EPR":[99],"data.":[100],"Variation":[101],"defect":[103],"energies":[105],"stoichiometry":[107],"explains":[108],"poor":[110],"hole-trapping":[111],"reduced":[113],"${\\text{TiO}}_{2}$.":[114]},"counts_by_year":[{"year":2026,"cited_by_count":13},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":20},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":24},{"year":2019,"cited_by_count":15},{"year":2018,"cited_by_count":22},{"year":2017,"cited_by_count":15},{"year":2016,"cited_by_count":19},{"year":2015,"cited_by_count":16},{"year":2014,"cited_by_count":26},{"year":2013,"cited_by_count":16},{"year":2012,"cited_by_count":18}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2016-06-24T00:00:00"}