{"id":"https://openalex.org/W2872992014","doi":"https://doi.org/10.1021/acs.chemmater.8b01851","title":"Mixed A-Cation Perovskites for Solar Cells: Atomic-Scale Insights Into Structural Distortion, Hydrogen Bonding, and Electronic Properties","display_name":"Mixed A-Cation Perovskites for Solar Cells: Atomic-Scale Insights Into Structural Distortion, Hydrogen Bonding, and Electronic Properties","publication_year":2018,"publication_date":"2018-07-09","ids":{"openalex":"https://openalex.org/W2872992014","doi":"https://doi.org/10.1021/acs.chemmater.8b01851","mag":"2872992014"},"language":"en","primary_location":{"id":"doi:10.1021/acs.chemmater.8b01851","doi":"https://doi.org/10.1021/acs.chemmater.8b01851","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.chemmater.8b01851","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"},"parent_works":[],"lineage":["https://openalex.org/W2872992014"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://purehost.bath.ac.uk/en/publications/77f50321-fad4-44ae-a80b-0002ed0c70f4","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5031786673","display_name":"Dibyajyoti Ghosh","orcid":"https://orcid.org/0000-0002-3640-7537","observed_orcids":["https://orcid.org/0000-0002-3640-7537","https://orcid.org/0000-0002-6752-2466"]},"institutions":[{"id":"https://openalex.org/I51601045","display_name":"University of Bath","ror":"https://ror.org/002h8g185","country_code":"GB","type":"education","lineage":["https://openalex.org/I51601045"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Dibyajyoti Ghosh","raw_affiliation_strings":["Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom","Department of Physics, University of Bath, Bath BA2 7AY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom","institution_ids":["https://openalex.org/I51601045"]},{"raw_affiliation_string":"Department of Physics, University of Bath, Bath BA2 7AY, United Kingdom","institution_ids":["https://openalex.org/I51601045"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059506802","display_name":"Alexander R. Smith","orcid":"https://orcid.org/0000-0002-6191-0548","observed_orcids":["https://orcid.org/0000-0002-6191-0548"]},"institutions":[{"id":"https://openalex.org/I51601045","display_name":"University of Bath","ror":"https://ror.org/002h8g185","country_code":"GB","type":"education","lineage":["https://openalex.org/I51601045"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Alexander R. Smith","raw_affiliation_strings":["Department of Physics, University of Bath, Bath BA2 7AY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Bath, Bath BA2 7AY, United Kingdom","institution_ids":["https://openalex.org/I51601045"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086687120","display_name":"Alison Walker","orcid":"https://orcid.org/0000-0002-2232-9734","observed_orcids":["https://orcid.org/0000-0002-2232-9734"]},"institutions":[{"id":"https://openalex.org/I51601045","display_name":"University of Bath","ror":"https://ror.org/002h8g185","country_code":"GB","type":"education","lineage":["https://openalex.org/I51601045"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Alison B. Walker","raw_affiliation_strings":["Department of Physics, University of Bath, Bath BA2 7AY, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-2232-9734","affiliations":[{"raw_affiliation_string":"Department of Physics, University of Bath, Bath BA2 7AY, United Kingdom","institution_ids":["https://openalex.org/I51601045"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5115602960","display_name":"M. Saiful Islam","orcid":"https://orcid.org/0000-0003-3882-0285","observed_orcids":["https://orcid.org/0000-0003-3882-0285"]},"institutions":[{"id":"https://openalex.org/I51601045","display_name":"University of Bath","ror":"https://ror.org/002h8g185","country_code":"GB","type":"education","lineage":["https://openalex.org/I51601045"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"M. Saiful Islam","raw_affiliation_strings":["Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-3882-0285","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom","institution_ids":["https://openalex.org/I51601045"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5086687120","https://openalex.org/A5115602960"],"corresponding_institution_ids":["https://openalex.org/I51601045"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":6.2096,"has_fulltext":false,"cited_by_count":205,"citation_normalized_percentile":{"value":0.97380462,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":100},"biblio":{"volume":"30","issue":"15","first_page":"5194","last_page":"5204"},"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/mixed-cation-perovskites","display_name":"mixed-cation perovskites","score":0.9169999957084656},{"id":"https://openalex.org/keywords/fapbi3","display_name":"FAPbI3","score":0.8180000185966492},{"id":"https://openalex.org/keywords/cesium-substitution","display_name":"cesium substitution","score":0.7239999771118164},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.6930000185966492},{"id":"https://openalex.org/keywords/structural-distortion","display_name":"structural distortion","score":0.8370000123977661},{"id":"https://openalex.org/keywords/lattice-strain","display_name":"lattice strain","score":0.6119999885559082},{"id":"https://openalex.org/keywords/chemical-pressure","display_name":"chemical pressure","score":0.7160000205039978},{"id":"https://openalex.org/keywords/rashba-effect","display_name":"Rashba effect","score":0.7459999918937683},{"id":"https://openalex.org/keywords/indirect-band-gap","display_name":"indirect band gap","score":0.8669999837875366},{"id":"https://openalex.org/keywords/spin-splitting","display_name":"spin splitting","score":0.5960000157356262},{"id":"https://openalex.org/keywords/charge-recombination","display_name":"charge recombination","score":0.8859999775886536},{"id":"https://openalex.org/keywords/perovskite-solar-cells","display_name":"perovskite solar cells","score":0.7689999938011169},{"id":"https://openalex.org/keywords/optoelectronic-properties","display_name":"optoelectronic properties","score":0.7300000190734863}],"concepts":[{"id":"https://openalex.org/C2775959666","wikidata":"https://www.wikidata.org/wiki/Q423088","display_name":"Formamidinium","level":3,"score":0.9276387691497803},{"id":"https://openalex.org/C198819137","wikidata":"https://www.wikidata.org/wiki/Q188884","display_name":"Octahedron","level":3,"score":0.5844951272010803},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5607798099517822},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5347781181335449},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.5139234066009521},{"id":"https://openalex.org/C2780824857","wikidata":"https://www.wikidata.org/wiki/Q58803","display_name":"Solar cell","level":2,"score":0.502821147441864},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.48968103528022766},{"id":"https://openalex.org/C171560689","wikidata":"https://www.wikidata.org/wiki/Q193086","display_name":"Halide","level":2,"score":0.4734839200973511},{"id":"https://openalex.org/C204795200","wikidata":"https://www.wikidata.org/wiki/Q903282","display_name":"Symmetry breaking","level":2,"score":0.41429266333580017},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3351755142211914},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3070036768913269},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.2960958480834961},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.22802722454071045},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.10832363367080688},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.09318506717681885},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.chemmater.8b01851","doi":"https://doi.org/10.1021/acs.chemmater.8b01851","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.chemmater.8b01851","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:purehost.bath.ac.uk:openaire/77f50321-fad4-44ae-a80b-0002ed0c70f4","doi":null,"is_oa":true,"landing_page_url":"https://purehost.bath.ac.uk/en/publications/77f50321-fad4-44ae-a80b-0002ed0c70f4","pdf_url":null,"source":{"id":"https://openalex.org/S4377196294","display_name":"Pure (University of Bath)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I51601045","host_organization_name":"University of Bath","host_organization_lineage":["https://openalex.org/I51601045"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Ghosh, D, Smith, A R, Walker, A B & Islam, M S 2018, 'Mixed A-Cation Perovskites for Solar Cells : Atomic-Scale Insights into Structural Distortion, Hydrogen Bonding, and Electronic Properties', Chemistry of Materials, vol. 30, no. 15, pp. 5194-5204. https://doi.org/10.1021/acs.chemmater.8b01851","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:purehost.bath.ac.uk:openaire/77f50321-fad4-44ae-a80b-0002ed0c70f4","doi":null,"is_oa":true,"landing_page_url":"https://purehost.bath.ac.uk/en/publications/77f50321-fad4-44ae-a80b-0002ed0c70f4","pdf_url":null,"source":{"id":"https://openalex.org/S4377196294","display_name":"Pure (University of Bath)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I51601045","host_organization_name":"University of Bath","host_organization_lineage":["https://openalex.org/I51601045"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Ghosh, D, Smith, A R, Walker, A B & Islam, M S 2018, 'Mixed A-Cation Perovskites for Solar Cells : Atomic-Scale Insights into Structural Distortion, Hydrogen Bonding, and Electronic Properties', Chemistry of Materials, vol. 30, no. 15, pp. 5194-5204. https://doi.org/10.1021/acs.chemmater.8b01851","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[{"score":0.75,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G2333064274","display_name":null,"funder_award_id":"676629","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G4486220678","display_name":"Energy Materials: Computational Solutions","funder_award_id":"EP/K016288/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6623970395","display_name":"Towards Self-scrubbing Stable and Scalable Perovskite Solar Cells","funder_award_id":"EP/R020485/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320332999","display_name":"Horizon 2020 Framework Programme","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":92,"referenced_works":["https://openalex.org/W1026348989","https://openalex.org/W1532895727","https://openalex.org/W1604239848","https://openalex.org/W1629273100","https://openalex.org/W1802734970","https://openalex.org/W1810694562","https://openalex.org/W1882429841","https://openalex.org/W1916611353","https://openalex.org/W1927627425","https://openalex.org/W1941396097","https://openalex.org/W1965464747","https://openalex.org/W1966949133","https://openalex.org/W1972758026","https://openalex.org/W1976759513","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1981910115","https://openalex.org/W1982952953","https://openalex.org/W1996024106","https://openalex.org/W1999717631","https://openalex.org/W2003370886","https://openalex.org/W2014166972","https://openalex.org/W2016168218","https://openalex.org/W2042468043","https://openalex.org/W2044591029","https://openalex.org/W2044801920","https://openalex.org/W2057327293","https://openalex.org/W2067066372","https://openalex.org/W2075511306","https://openalex.org/W2079105963","https://openalex.org/W2081909864","https://openalex.org/W2087698390","https://openalex.org/W2100244982","https://openalex.org/W2100438467","https://openalex.org/W2104919283","https://openalex.org/W2134917423","https://openalex.org/W2139755213","https://openalex.org/W2155176366","https://openalex.org/W2167179711","https://openalex.org/W2184746371","https://openalex.org/W2234054032","https://openalex.org/W2268497559","https://openalex.org/W2287143374","https://openalex.org/W2301656337","https://openalex.org/W2317821133","https://openalex.org/W2326419945","https://openalex.org/W2335117866","https://openalex.org/W2335791650","https://openalex.org/W2337981433","https://openalex.org/W2340034139","https://openalex.org/W2397937085","https://openalex.org/W2461262195","https://openalex.org/W2470825797","https://openalex.org/W2509165763","https://openalex.org/W2513042649","https://openalex.org/W2517807567","https://openalex.org/W2523651557","https://openalex.org/W2524381755","https://openalex.org/W2527042386","https://openalex.org/W2528800762","https://openalex.org/W2537427860","https://openalex.org/W2545931486","https://openalex.org/W2558849305","https://openalex.org/W2562697310","https://openalex.org/W2574448407","https://openalex.org/W2587733592","https://openalex.org/W2594334693","https://openalex.org/W2594537854","https://openalex.org/W2605298816","https://openalex.org/W2605496038","https://openalex.org/W2609615127","https://openalex.org/W2612997415","https://openalex.org/W2616144622","https://openalex.org/W2619293258","https://openalex.org/W2620426228","https://openalex.org/W2728130059","https://openalex.org/W2735613780","https://openalex.org/W2736048729","https://openalex.org/W2739560896","https://openalex.org/W2742588998","https://openalex.org/W2755092746","https://openalex.org/W2756420184","https://openalex.org/W2765451823","https://openalex.org/W2766324472","https://openalex.org/W2766380979","https://openalex.org/W2767591226","https://openalex.org/W2768761583","https://openalex.org/W2783663005","https://openalex.org/W2789860820","https://openalex.org/W2791402893","https://openalex.org/W2793015548","https://openalex.org/W2801334706"],"related_works":["https://openalex.org/W1981910115","https://openalex.org/W4295014686","https://openalex.org/W3002890228","https://openalex.org/W3134935327","https://openalex.org/W4401120729","https://openalex.org/W3122048398","https://openalex.org/W4386077949","https://openalex.org/W2972310239","https://openalex.org/W2756420184"],"abstract_inverted_index":{"Hybrid":[0],"lead":[1],"halide":[2],"perovskites":[3,59],"containing":[4],"a":[5,81,107,164,189],"mixture":[6],"of":[7,55,83,96,133,141,151,157],"A-site":[8],"cations":[9,27,99,143],"such":[10],"as":[11],"the":[12,21,42,46,52,67,94,101,138,152,158,169,174,182,192],"formamidinium":[13],"(CH(NH":[14],"2":[15,17],")":[16,26],"+,":[18],"FA)":[19],"and":[20,37,49,85,123,137],"smaller":[22],"cesium":[23],"(Cs":[24],"+":[25,98],"have":[28],"attracted":[29],"considerable":[30],"interest":[31],"due":[32],"to":[33,51,149,163],"their":[34],"improved":[35],"stability":[36],"solar":[38],"cell":[39],"performance.":[40],"However,":[41],"structural":[43,121],"changes":[44],"at":[45],"atomic":[47],"scale":[48],"modifications":[50],"optoelectronic":[53],"properties":[54],"these":[56,198],"mixed":[57,199],"cation":[58,200],"are":[60,144],"not":[61],"fully":[62],"understood.":[63],"Here,":[64],"we":[65],"investigate":[66],"FA":[68,142],"1\u2013":[69],"x":[70,72,76],"Cs":[71,97],"PbI":[73,134],"3":[74,104],"(":[75],"\u2264":[77],"0.25)":[78],"system":[79],"using":[80],"combination":[82],"static":[84],"dynamic":[86,131],"ab":[87],"initio":[88],"computational":[89],"methods.":[90],"We":[91],"find":[92],"that":[93,181],"incorporation":[95],"into":[100],"parent":[102],"FAPbI":[103],"structure":[105],"induces":[106],"chemical":[108],"pressure":[109],"or":[110],"lattice":[111,160],"strain":[112],"effect":[113],"through":[114],"Cs/FA":[115],"ion":[116],"size":[117],"mismatch":[118],"resulting":[119],"in":[120,191,197],"distortion":[122],"stronger":[124],"FA-iodide":[125],"(N\u2013H\u00b7\u00b7\u00b7I)":[126],"hydrogen":[127],"bonding":[128],"interactions.":[129],"The":[130],"tilting":[132],"6":[135],"octahedra":[136],"rotational":[139],"motion":[140],"also":[145],"suppressed,":[146],"which":[147,167],"leads":[148],"symmetry-breaking":[150,155],"lattice.":[153],"Such":[154],"distortions":[156],"Pb/I":[159],"give":[161],"rise":[162],"Rashba-type":[165],"effect,":[166],"spin-splits":[168],"frontier":[170],"electronic":[171],"bands":[172],"making":[173],"band":[175,184],"gap":[176,185],"indirect.":[177],"Our":[178],"results":[179],"suggest":[180],"direct\u2013indirect":[183],"transition":[186],"may":[187],"be":[188],"factor":[190],"reduced":[193],"charge-carrier":[194],"recombination":[195],"rate":[196],"perovskites.":[201]},"counts_by_year":[{"year":2026,"cited_by_count":26},{"year":2025,"cited_by_count":27},{"year":2024,"cited_by_count":36},{"year":2023,"cited_by_count":19},{"year":2022,"cited_by_count":32},{"year":2021,"cited_by_count":24},{"year":2020,"cited_by_count":27},{"year":2019,"cited_by_count":13},{"year":2018,"cited_by_count":1}],"updated_date":"2026-11-14T11:04:58.165337","created_date":"2018-07-19T00:00:00"}