{"id":"https://openalex.org/W7202209764","doi":"https://doi.org/10.1016/j.nxmate.2026.103119","title":"Effect of Pb-Sn substitution on the structural, electronic, optical, and thermodynamic properties of CsPb\u2081\u208b\u2093Sn\u2093Br\u2083 (x = 0.25 and 0.75): A DFT study","display_name":"Effect of Pb-Sn substitution on the structural, electronic, optical, and thermodynamic properties of CsPb\u2081\u208b\u2093Sn\u2093Br\u2083 (x = 0.25 and 0.75): A DFT study","publication_year":2026,"publication_date":"2026-08-11","ids":{"openalex":"https://openalex.org/W7202209764","doi":"https://doi.org/10.1016/j.nxmate.2026.103119"},"language":"en","primary_location":{"id":"doi:10.1016/j.nxmate.2026.103119","doi":"https://doi.org/10.1016/j.nxmate.2026.103119","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.nxmate.2026.103119","pdf_url":"https://www.sciencedirect.com/science/article/pii/S2949822826015364/pdf","source":{"id":"https://openalex.org/S4387287712","display_name":"Next Materials","issn_l":"2949-8228","issn":["2949-8228"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Next Materials","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.sciencedirect.com/science/article/pii/S2949822826015364/pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5144349585","display_name":"Hala Mahammedi","orcid":"https://orcid.org/0009-0007-1476-4991","observed_orcids":["https://orcid.org/0009-0007-1476-4991"]},"institutions":[{"id":"https://openalex.org/I4210157156","display_name":"Baku Engineering University","ror":"https://ror.org/05wawjf63","country_code":"AZ","type":"education","lineage":["https://openalex.org/I4210157156"]}],"countries":["AZ"],"is_corresponding":true,"raw_author_name":"Hala Mahammedi","raw_affiliation_strings":["Department of Automation, Telecommunications and Power Engineering, Baku Engineering University, Baku, Azerbaijan"],"raw_orcid":"https://orcid.org/0009-0007-1476-4991","affiliations":[{"raw_affiliation_string":"Department of Automation, Telecommunications and Power Engineering, Baku Engineering University, Baku, Azerbaijan","institution_ids":["https://openalex.org/I4210157156"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023959357","display_name":"Nahida Nazim Musayeva","orcid":"https://orcid.org/0009-0003-2073-2006","observed_orcids":["https://orcid.org/0009-0003-2073-2006"]},"institutions":[{"id":"https://openalex.org/I4210100222","display_name":"Institute of Physics","ror":"https://ror.org/013rnrt24","country_code":"AZ","type":"facility","lineage":["https://openalex.org/I126595936","https://openalex.org/I4210100222","https://openalex.org/I4210115115","https://openalex.org/I4405283603"]},{"id":"https://openalex.org/I4210115115","display_name":"Ministry of Science and Education Republic of Azerbaijan","ror":"https://ror.org/022arna15","country_code":"AZ","type":"government","lineage":["https://openalex.org/I4210115115"]},{"id":"https://openalex.org/I4405283603","display_name":"Fizika \u0130nstitutu Publik H\u00fcquqi \u015e\u0259xs","ror":"https://ror.org/01ynrc605","country_code":"AZ","type":"government","lineage":["https://openalex.org/I4210115115","https://openalex.org/I4405283603"]}],"countries":["AZ"],"is_corresponding":false,"raw_author_name":"Nahida Musayeva","raw_affiliation_strings":["Application Technologies of Nanomaterials, Institute of Physics, Azerbaijan Ministry of Science and Education, H. Javid ave., 131, Baku AZ1143, Azerbaijan"],"raw_orcid":"https://orcid.org/0009-0003-2073-2006","affiliations":[{"raw_affiliation_string":"Application Technologies of Nanomaterials, Institute of Physics, Azerbaijan Ministry of Science and Education, H. Javid ave., 131, Baku AZ1143, Azerbaijan","institution_ids":["https://openalex.org/I4210100222","https://openalex.org/I4210115115","https://openalex.org/I4405283603"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086294442","display_name":"Zeyneb Amara","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I50219554","display_name":"Amar Telidji University of Laghouat","ror":"https://ror.org/018bbh535","country_code":"DZ","type":"education","lineage":["https://openalex.org/I50219554"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Zeyneb Amara","raw_affiliation_strings":["Laboratory Physico-Chemical of Materials, University of Laghouat, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory Physico-Chemical of Materials, University of Laghouat, Algeria","institution_ids":["https://openalex.org/I50219554"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5146481665","display_name":"El Hassen Amara","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I50219554","display_name":"Amar Telidji University of Laghouat","ror":"https://ror.org/018bbh535","country_code":"DZ","type":"education","lineage":["https://openalex.org/I50219554"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"El Hassen Amara","raw_affiliation_strings":["Laboratory Physico-Chemical of Materials, University of Laghouat, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory Physico-Chemical of Materials, University of Laghouat, Algeria","institution_ids":["https://openalex.org/I50219554"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5144349585"],"corresponding_institution_ids":["https://openalex.org/I4210157156"],"apc_list":{"value":1280,"currency":"USD","value_usd":1280},"apc_paid":{"value":1280,"currency":"USD","value_usd":1280},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.45777694,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"13","issue":null,"first_page":"103119","last_page":"103119"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10247","display_name":"Perovskite Materials and Applications","score":0.9970999956130981,"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":0.9970999956130981,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.00019999999494757503,"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":0.00019999999494757503,"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/all-inorganic-halide-perovskites","display_name":"all-inorganic halide perovskites","score":0.9129999876022339},{"id":"https://openalex.org/keywords/b-site-cation-substitution","display_name":"B-site cation substitution","score":0.8790000081062317},{"id":"https://openalex.org/keywords/band-gap-tuning","display_name":"band gap tuning","score":0.8399999737739563},{"id":"https://openalex.org/keywords/optical-properties","display_name":"optical properties","score":0.6520000100135803},{"id":"https://openalex.org/keywords/dielectric-constant","display_name":"dielectric constant","score":0.8140000104904175},{"id":"https://openalex.org/keywords/thermodynamic-properties","display_name":"thermodynamic properties","score":0.9020000100135803},{"id":"https://openalex.org/keywords/lattice-softening","display_name":"lattice softening","score":0.8960000276565552},{"id":"https://openalex.org/keywords/structural-stability","display_name":"structural stability","score":0.7889999747276306},{"id":"https://openalex.org/keywords/quasi-harmonic-debye-model","display_name":"quasi-harmonic Debye model","score":0.8059999942779541},{"id":"https://openalex.org/keywords/optoelectronic-materials","display_name":"optoelectronic materials","score":0.675000011920929}],"concepts":[{"id":"https://openalex.org/C2778220771","wikidata":"https://www.wikidata.org/wiki/Q1522579","display_name":"Substitution (logic)","level":2,"score":0.6334999799728394},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5224999785423279},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44429999589920044},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3158000111579895},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.2989000082015991},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.2222999930381775},{"id":"https://openalex.org/C90673727","wikidata":"https://www.wikidata.org/wiki/Q901718","display_name":"Product (mathematics)","level":2,"score":0.2176000028848648},{"id":"https://openalex.org/C2986087423","wikidata":"https://www.wikidata.org/wiki/Q487756","display_name":"Specific heat","level":2,"score":0.21719999611377716},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.21289999783039093},{"id":"https://openalex.org/C134121241","wikidata":"https://www.wikidata.org/wiki/Q899301","display_name":"Yield (engineering)","level":2,"score":0.20810000598430634}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.nxmate.2026.103119","doi":"https://doi.org/10.1016/j.nxmate.2026.103119","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.nxmate.2026.103119","pdf_url":"https://www.sciencedirect.com/science/article/pii/S2949822826015364/pdf","source":{"id":"https://openalex.org/S4387287712","display_name":"Next Materials","issn_l":"2949-8228","issn":["2949-8228"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Next Materials","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1016/j.nxmate.2026.103119","doi":"https://doi.org/10.1016/j.nxmate.2026.103119","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.nxmate.2026.103119","pdf_url":"https://www.sciencedirect.com/science/article/pii/S2949822826015364/pdf","source":{"id":"https://openalex.org/S4387287712","display_name":"Next Materials","issn_l":"2949-8228","issn":["2949-8228"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Next Materials","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7202209764.pdf","grobid_xml":"https://content.openalex.org/works/W7202209764.grobid-xml"},"referenced_works_count":45,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1696825759","https://openalex.org/W1965464747","https://openalex.org/W1972128701","https://openalex.org/W1975725806","https://openalex.org/W1982664426","https://openalex.org/W1983532085","https://openalex.org/W1998343415","https://openalex.org/W2020147782","https://openalex.org/W2041926223","https://openalex.org/W2053703206","https://openalex.org/W2057327293","https://openalex.org/W2071056016","https://openalex.org/W2105759630","https://openalex.org/W2132189412","https://openalex.org/W2150939106","https://openalex.org/W2169328609","https://openalex.org/W2216495470","https://openalex.org/W2230728100","https://openalex.org/W2234840552","https://openalex.org/W2264188412","https://openalex.org/W2269917342","https://openalex.org/W2282201802","https://openalex.org/W2796292986","https://openalex.org/W2840416893","https://openalex.org/W2888048443","https://openalex.org/W2898151921","https://openalex.org/W2901010731","https://openalex.org/W2908506573","https://openalex.org/W2912550888","https://openalex.org/W2919043374","https://openalex.org/W2965966729","https://openalex.org/W3012579667","https://openalex.org/W3048375763","https://openalex.org/W3095928521","https://openalex.org/W3163998067","https://openalex.org/W4243979002","https://openalex.org/W4245407755","https://openalex.org/W4321616452","https://openalex.org/W4387052247","https://openalex.org/W4396921019","https://openalex.org/W4404945580","https://openalex.org/W4407743381","https://openalex.org/W7116040910","https://openalex.org/W7153159449"],"related_works":["https://openalex.org/W7172421977","https://openalex.org/W7127162737","https://openalex.org/W3199433860","https://openalex.org/W7171954647","https://openalex.org/W4312648815","https://openalex.org/W3207746438","https://openalex.org/W7081977187","https://openalex.org/W3026308700","https://openalex.org/W4206786013","https://openalex.org/W4362696444"],"abstract_inverted_index":{"Halide":[0],"perovskites":[1,26,298],"have":[2,27],"emerged":[3],"as":[4],"promising":[5],"materials":[6,309],"for":[7,145,168,175,270,310],"optoelectronic":[8,16,311],"and":[9,18,35,87,105,150,172,186,203,275,299],"photovoltaic":[10],"applications":[11],"owing":[12],"to":[13,125,195,301],"their":[14,32],"outstanding":[15],"properties":[17,37,89,152,214,293],"tunable":[19],"band":[20,163,201],"gaps.":[21],"Among":[22],"them,":[23],"all-inorganic":[24],"halide":[25],"attracted":[28],"significant":[29],"attention":[30],"because":[31],"structural,":[33,84],"electronic,":[34,85,273],"optical":[36,86,151,209,274],"can":[38],"be":[39],"effectively":[40],"tailored":[41],"through":[42,66],"B-site":[43],"cation":[44],"substitution.":[45],"However,":[46],"the":[47,76,83,127,139,157,200,208,212,218,238,247,256,272,291,302],"composition-dependent":[48,292],"behavior":[49,227],"of":[50,70,78,90,101,184,199,251,278,294,305],"intermediate":[51,295],"Pb/Sn":[52,80,128,264],"ratios":[53],"in":[54,191,207],"cubic":[55,91],"CsPb":[56,92,279],"1-x":[57,93,280],"Sn":[58,94,99,192,281],"x":[59,95,102,106,169,176,282],"Br":[60,96,283],"3":[61,97,284],"remains":[62],"insufficiently":[63],"explored,":[64],"particularly":[65],"accurate":[67],"atomic":[68],"modeling":[69],"substituted":[71],"configurations.":[72,258],"In":[73],"this":[74],"work,":[75],"effect":[77],"partial":[79],"substitution":[81,265],"on":[82],"thermodynamic":[88,213],"with":[98],"concentrations":[100],"=":[103,107,170,177],"0.25":[104,171],"0.75":[108],"was":[109],"systematically":[110],"investigated":[111,239,253],"using":[112,138,156],"first-principles":[113],"calculations.":[114],"Ordered":[115],"2":[116,118],"\u00d7":[117,119],"1":[120],"supercell":[121],"models":[122],"were":[123,136,153,215],"employed":[124],"represent":[126],"distribution,":[129],"while":[130,233],"density":[131],"functional":[132],"theory":[133],"(DFT)":[134],"calculations":[135],"performed":[137],"Wu\u2013Cohen":[140],"generalized":[141],"gradient":[142],"approximation":[143],"(WC-GGA)":[144],"structural":[146,235,249],"optimization.":[147],"The":[148,161,189,242],"electronic":[149],"further":[154],"evaluated":[155],"KTB-mBJ":[158],"exchange":[159],"potential.":[160],"calculated":[162,243],"gaps":[164],"are":[165],"1.45":[166],"eV":[167,174],"1.67":[173],"0.75,":[178],"accompanied":[179],"by":[180,229],"static":[181],"dielectric":[182],"constants":[183],"3.12":[185],"3.85,":[187],"respectively.":[188],"increase":[190],"concentration":[193],"leads":[194],"a":[196,223],"slight":[197],"widening":[198],"gap":[202],"induces":[204],"noticeable":[205],"modifications":[206],"response.":[210],"Furthermore,":[211],"analyzed":[216],"within":[217,255],"quasi-harmonic":[219],"Debye":[220],"model,":[221],"revealing":[222],"physically":[224],"consistent":[225],"temperature-dependent":[226],"characterized":[228],"gradual":[230],"lattice":[231],"softening":[232],"maintaining":[234],"stability":[236,250],"over":[237],"temperature":[240],"range.":[241],"E\u2013V":[244],"curves":[245],"confirm":[246],"favorable":[248],"both":[252],"compositions":[254],"considered":[257],"These":[259],"results":[260],"demonstrate":[261],"that":[262],"controlled":[263],"provides":[266,287],"an":[267],"effective":[268],"approach":[269],"tailoring":[271],"thermal":[276],"characteristics":[277],".This":[285],"study":[286],"new":[288],"insights":[289],"into":[290],"Pb\u2013Sn":[296],"bromide":[297],"contributes":[300],"rational":[303],"design":[304],"optimized":[306],"inorganic":[307],"perovskite":[308],"applications.":[312]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-08-12T00:00:00"}