{"id":"https://openalex.org/W7224344366","doi":"https://doi.org/10.11648/j.ajset.20261104.35","title":"An Ab Initio Insight into the Structural, Mechanical, Electronic and Optical Properties of Cesium Based Double Perovskites Cs 2 Ge 2 X 6 (X=Cl, Br, I)","display_name":"An Ab Initio Insight into the Structural, Mechanical, Electronic and Optical Properties of Cesium Based Double Perovskites Cs 2 Ge 2 X 6 (X=Cl, Br, I)","publication_year":2026,"publication_date":"2026-10-28","ids":{"openalex":"https://openalex.org/W7224344366","doi":"https://doi.org/10.11648/j.ajset.20261104.35"},"language":"en","primary_location":{"id":"doi:10.11648/j.ajset.20261104.35","doi":"https://doi.org/10.11648/j.ajset.20261104.35","is_oa":true,"landing_page_url":"https://doi.org/10.11648/j.ajset.20261104.35","pdf_url":"http://article.sciencepg.com/pdf/j.ajset.20261104.35","source":{"id":"https://openalex.org/S4210220645","display_name":"American Journal of Science Engineering and Technology","issn_l":"2578-8345","issn":["2578-8345","2578-8353"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310319272","host_organization_name":"Science Publishing Group","host_organization_lineage":["https://openalex.org/P4310319272"],"host_organization_lineage_names":["Science Publishing Group"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"American Journal of Science, Engineering and Technology","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"http://article.sciencepg.com/pdf/j.ajset.20261104.35","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5160084780","display_name":"Mutava Gabriel","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4402554047","display_name":"Tharaka University","ror":"https://ror.org/0465bzv04","country_code":"KE","type":"education","lineage":["https://openalex.org/I4402554047"]}],"countries":["KE"],"is_corresponding":true,"raw_author_name":"Mutava Gabriel","raw_affiliation_strings":["Department of Basic Sciences, Tharaka University, Marimanti, Kenya"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Basic Sciences, Tharaka University, Marimanti, Kenya","institution_ids":["https://openalex.org/I4402554047"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046316959","display_name":"Fidelis Ngugi","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4402554047","display_name":"Tharaka University","ror":"https://ror.org/0465bzv04","country_code":"KE","type":"education","lineage":["https://openalex.org/I4402554047"]}],"countries":["KE"],"is_corresponding":false,"raw_author_name":"Fidelis Ngugi","raw_affiliation_strings":["Department of Basic Sciences, Tharaka University, Marimanti, Kenya"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Basic Sciences, Tharaka University, Marimanti, Kenya","institution_ids":["https://openalex.org/I4402554047"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015583249","display_name":"Winfred Mueni Mulwa","orcid":"https://orcid.org/0000-0002-3285-7979","observed_orcids":["https://orcid.org/0000-0002-3285-7979"]},"institutions":[{"id":"https://openalex.org/I195931504","display_name":"Egerton University","ror":"https://ror.org/01jk2zc89","country_code":"KE","type":"education","lineage":["https://openalex.org/I195931504"]}],"countries":["KE"],"is_corresponding":false,"raw_author_name":"Winfred Mulwa","raw_affiliation_strings":["Department of Physics, Egerton University, Egerton, Kenya"],"raw_orcid":"https://orcid.org/0000-0002-3285-7979","affiliations":[{"raw_affiliation_string":"Department of Physics, Egerton University, Egerton, Kenya","institution_ids":["https://openalex.org/I195931504"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5160084780"],"corresponding_institution_ids":["https://openalex.org/I4402554047"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.72921276,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"11","issue":"4","first_page":"450","last_page":"466"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10247","display_name":"Perovskite Materials and Applications","score":0.9922000169754028,"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":0.9922000169754028,"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/T10607","display_name":"Magnetic and transport properties of perovskites and related materials","score":0.0008999999845400453,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.0008999999845400453,"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/double-perovskite","display_name":"double perovskite","score":0.9660000205039978},{"id":"https://openalex.org/keywords/cubic-phase","display_name":"cubic phase","score":0.5460000038146973},{"id":"https://openalex.org/keywords/structural-stability","display_name":"structural stability","score":0.7179999947547913},{"id":"https://openalex.org/keywords/elastic-constants","display_name":"elastic constants","score":0.5640000104904175},{"id":"https://openalex.org/keywords/phonons","display_name":"phonons","score":0.6290000081062317},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.7269999980926514},{"id":"https://openalex.org/keywords/optical-absorption","display_name":"optical absorption","score":0.8059999942779541},{"id":"https://openalex.org/keywords/absorption-coefficient","display_name":"absorption coefficient","score":0.8330000042915344},{"id":"https://openalex.org/keywords/photovoltaic-materials","display_name":"photovoltaic materials","score":0.8939999938011169},{"id":"https://openalex.org/keywords/thin-film-solar-cells","display_name":"thin-film solar cells","score":0.8650000095367432},{"id":"https://openalex.org/keywords/formation-energy","display_name":"formation energy","score":0.8059999942779541},{"id":"https://openalex.org/keywords/goldschmidt-tolerance-factor","display_name":"tolerance factor","score":0.9259999990463257}],"concepts":[{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.6359999775886536},{"id":"https://openalex.org/C119824511","wikidata":"https://www.wikidata.org/wiki/Q13553575","display_name":"Absorption spectroscopy","level":2,"score":0.5827000141143799},{"id":"https://openalex.org/C519659679","wikidata":"https://www.wikidata.org/wiki/Q1108","display_name":"Caesium","level":2,"score":0.5734000205993652},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.569599986076355},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5360999703407288},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.49160000681877136},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.4912000000476837},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.48260000348091125},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4602999985218048},{"id":"https://openalex.org/C24169881","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Phonon","level":2,"score":0.45879998803138733},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.4320000112056732},{"id":"https://openalex.org/C550623735","wikidata":"https://www.wikidata.org/wiki/Q867","display_name":"Germanium","level":3,"score":0.37940001487731934},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.37470000982284546},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.34299999475479126},{"id":"https://openalex.org/C2776798109","wikidata":"https://www.wikidata.org/wiki/Q11391","display_name":"Ultraviolet","level":2,"score":0.3361000120639801},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3012999892234802},{"id":"https://openalex.org/C104663316","wikidata":"https://www.wikidata.org/wiki/Q76299","display_name":"Visible spectrum","level":2,"score":0.29429998993873596},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.29010000824928284},{"id":"https://openalex.org/C193154288","wikidata":"https://www.wikidata.org/wiki/Q959336","display_name":"Direct and indirect band gaps","level":3,"score":0.2840999960899353},{"id":"https://openalex.org/C191274033","wikidata":"https://www.wikidata.org/wiki/Q332829","display_name":"Absorption band","level":2,"score":0.2752000093460083},{"id":"https://openalex.org/C153642686","wikidata":"https://www.wikidata.org/wiki/Q70906","display_name":"Infrared spectroscopy","level":2,"score":0.265500009059906},{"id":"https://openalex.org/C138999460","wikidata":"https://www.wikidata.org/wiki/Q787619","display_name":"Solid solution","level":2,"score":0.2630999982357025}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.11648/j.ajset.20261104.35","doi":"https://doi.org/10.11648/j.ajset.20261104.35","is_oa":true,"landing_page_url":"https://doi.org/10.11648/j.ajset.20261104.35","pdf_url":"http://article.sciencepg.com/pdf/j.ajset.20261104.35","source":{"id":"https://openalex.org/S4210220645","display_name":"American Journal of Science Engineering and Technology","issn_l":"2578-8345","issn":["2578-8345","2578-8353"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310319272","host_organization_name":"Science Publishing Group","host_organization_lineage":["https://openalex.org/P4310319272"],"host_organization_lineage_names":["Science Publishing Group"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"American Journal of Science, Engineering and Technology","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.11648/j.ajset.20261104.35","doi":"https://doi.org/10.11648/j.ajset.20261104.35","is_oa":true,"landing_page_url":"https://doi.org/10.11648/j.ajset.20261104.35","pdf_url":"http://article.sciencepg.com/pdf/j.ajset.20261104.35","source":{"id":"https://openalex.org/S4210220645","display_name":"American Journal of Science Engineering and Technology","issn_l":"2578-8345","issn":["2578-8345","2578-8353"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310319272","host_organization_name":"Science Publishing Group","host_organization_lineage":["https://openalex.org/P4310319272"],"host_organization_lineage_names":["Science Publishing Group"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"American Journal of Science, Engineering and Technology","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.75}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334105","display_name":"Center for High Performance Computing","ror":"https://ror.org/021f4v087"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7224344366.pdf","grobid_xml":"https://content.openalex.org/works/W7224344366.grobid-xml"},"referenced_works_count":58,"referenced_works":["https://openalex.org/W1951648536","https://openalex.org/W1963824512","https://openalex.org/W1981368803","https://openalex.org/W2033191340","https://openalex.org/W2070716017","https://openalex.org/W2083993663","https://openalex.org/W2101153534","https://openalex.org/W2120145199","https://openalex.org/W2257548062","https://openalex.org/W2299559653","https://openalex.org/W2406241747","https://openalex.org/W2409037280","https://openalex.org/W2586930867","https://openalex.org/W2607423426","https://openalex.org/W2762256963","https://openalex.org/W2777820405","https://openalex.org/W2790374534","https://openalex.org/W2791406870","https://openalex.org/W2799749067","https://openalex.org/W2891964245","https://openalex.org/W2914313935","https://openalex.org/W2964800024","https://openalex.org/W2984156030","https://openalex.org/W3007072650","https://openalex.org/W3007849738","https://openalex.org/W3097532308","https://openalex.org/W3120675796","https://openalex.org/W3131958454","https://openalex.org/W3139265508","https://openalex.org/W3176331006","https://openalex.org/W3177839310","https://openalex.org/W3189641680","https://openalex.org/W3198712496","https://openalex.org/W4200121216","https://openalex.org/W4205786175","https://openalex.org/W4213425482","https://openalex.org/W4230975612","https://openalex.org/W4281645297","https://openalex.org/W4289109253","https://openalex.org/W4294622221","https://openalex.org/W4376115372","https://openalex.org/W4379135784","https://openalex.org/W4380523460","https://openalex.org/W4384007576","https://openalex.org/W4387398023","https://openalex.org/W4390545053","https://openalex.org/W4391436878","https://openalex.org/W4392158301","https://openalex.org/W4393195328","https://openalex.org/W4394989083","https://openalex.org/W4401701654","https://openalex.org/W4402783073","https://openalex.org/W4403415910","https://openalex.org/W4405757390","https://openalex.org/W4409447779","https://openalex.org/W4411856179","https://openalex.org/W4417161269","https://openalex.org/W7140793158"],"related_works":["https://openalex.org/W4386173822","https://openalex.org/W7118133003","https://openalex.org/W3178745095","https://openalex.org/W3029657036","https://openalex.org/W4293205351","https://openalex.org/W4212880811","https://openalex.org/W4406061536","https://openalex.org/W4405757390","https://openalex.org/W3025086410","https://openalex.org/W3094428612"],"abstract_inverted_index":{"The":[0,32,256],"Cubic":[1],"Cs":[2,53,73,80,88,115,122,130,165,179,193,204,233],"2":[3,5,54,56,74,76,81,83,89,91,116,118,123,125,131,133,166,168,180,182,194,196,205,207,234,236],"Ge":[4,55,75,82,90,117,124,132,167,181,195,206,235],"X":[6,57],"6":[7,58,78,85,93,120,127,135,170,184,198,209,238],"(X=Cl,":[8],"Br,":[9,62],"I)":[10,63],"double":[11],"perovskite's":[12],"structural,":[13],"electronic,":[14],"elastic,":[15],"mechanical":[16],"stability,":[17],"phonons":[18],"and":[19,38,87,99,129,185,220,253],"optical":[20,104,146,248],"properties":[21],"are":[22,94,264],"examined":[23],"within":[24],"the":[25,46,49,110,144,149,152,201,211,223,251],"framework":[26],"of":[27,48,114,148],"Density":[28],"Functional":[29],"Theory":[30],"(DFT).":[31],"calculated":[33,145],"formation":[34],"energy":[35],"\u2206H":[36],"F":[37],"Goldschmidt":[39],"tolerance":[40],"factor":[41],"(":[42],"t":[43],")":[44,70],"confirm":[45],"stability":[47],"cubic":[50],"phase":[51],"in":[52,250],"(X":[59],"=":[60],"Cl,":[61],"compounds.":[64],"Direct":[65],"band":[66],"gap":[67],"(E":[68],"g":[69],"values":[71],"for":[72,139,164,178,192,227,266],"Cl":[77,119,169,237],",":[79,86,121,128,171],"Br":[84,126,183],"I":[92,134,197],"1.02":[95],"eV,":[96,98,101],"0.98":[97],"0.89":[100],"correspondingly.":[102],"Excellent":[103],"absorption":[105,112,155,213,243,249,258],"qualities":[106],"were":[107,157],"revealed":[108],"by":[109],"computed":[111],"spectra":[113,147],"indicating":[136,215],"their":[137],"applicability":[138],"photovoltaic":[140],"applications.":[141],"Based":[142],"on":[143],"investigated":[150,202],"compounds,":[151,203],"noted":[153],"maximum":[154],"coefficients":[156],"1.8":[158],"\u00d7":[159,173,187],"10":[160,174,188],"5":[161,175],"cm":[162,176,190],"-1":[163,177,191],"3.3":[172],"8.8":[186],"4":[189],".":[199],"Among":[200],"B":[208],"exhibited":[210],"highest":[212],"coefficient,":[214,244],"high":[216,257],"light":[217],"harvesting":[218],"capability":[219],"making":[221],"it":[222,245],"most":[224],"suitable":[225],"candidate":[226],"thin":[228],"film":[229],"solar":[230,267],"cells.":[231,268],"Although":[232],"displays":[239],"a":[240],"slightly":[241],"lower":[242],"possesses":[246],"excellent":[247],"visible":[252],"ultraviolet":[254],"regions.":[255],"coefficient":[259],"demonstrate":[260],"that":[261],"these":[262],"materials":[263],"perfect":[265]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-10-30T00:00:00"}
