{"id":"https://openalex.org/W7224011126","doi":"https://doi.org/10.9734/ajacr/2026/v17i4431","title":"Time-Dependent Density Functional Theory Investigation of Coumarin-Linked Dihydropyrimidinone and Indoxyl-Based Dyes for DSSC Applications","display_name":"Time-Dependent Density Functional Theory Investigation of Coumarin-Linked Dihydropyrimidinone and Indoxyl-Based Dyes for DSSC Applications","publication_year":2026,"publication_date":"2026-10-27","ids":{"openalex":"https://openalex.org/W7224011126","doi":"https://doi.org/10.9734/ajacr/2026/v17i4431"},"language":"en","primary_location":{"id":"doi:10.9734/ajacr/2026/v17i4431","doi":"https://doi.org/10.9734/ajacr/2026/v17i4431","is_oa":true,"landing_page_url":"https://doi.org/10.9734/ajacr/2026/v17i4431","pdf_url":null,"source":{"id":"https://openalex.org/S4210202176","display_name":"Asian Journal of Applied Chemistry Research","issn_l":"2582-0273","issn":["2582-0273"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310320855","host_organization_name":"Sciencedomain International","host_organization_lineage":["https://openalex.org/P4310320855"],"host_organization_lineage_names":["Sciencedomain International"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Asian Journal of Applied Chemistry Research","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://doi.org/10.9734/ajacr/2026/v17i4431","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5159804792","display_name":"Abdulrahman Abubakar","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2801684251","display_name":"Federal University Birnin Kebbi","ror":"https://ror.org/04weaqm75","country_code":"NG","type":"education","lineage":["https://openalex.org/I2801684251"]}],"countries":["NG"],"is_corresponding":false,"raw_author_name":"Abdulrahman Abubakar","raw_affiliation_strings":["Department of Pure and Industrial Chemistry, Federal University Birnin, Kebbi, Nigeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pure and Industrial Chemistry, Federal University Birnin, Kebbi, Nigeria","institution_ids":["https://openalex.org/I2801684251"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5159792456","display_name":"Muktar Musa Ibrahim","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I12789410","display_name":"Ahmadu Bello University","ror":"https://ror.org/019apvn83","country_code":"NG","type":"education","lineage":["https://openalex.org/I12789410"]}],"countries":["NG"],"is_corresponding":false,"raw_author_name":"Muktar Musa Ibrahim","raw_affiliation_strings":["Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria","institution_ids":["https://openalex.org/I12789410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138215138","display_name":"Bashir Habib","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I891860020","display_name":"Federal University of Petroleum Resource Effurun","ror":"https://ror.org/04ndqkb04","country_code":"NG","type":"education","lineage":["https://openalex.org/I891860020"]}],"countries":["NG"],"is_corresponding":false,"raw_author_name":"Bashir Habib","raw_affiliation_strings":["Department of Chemistry, Federal University of Petroleum Resources, Effurun, Nigeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Federal University of Petroleum Resources, Effurun, Nigeria","institution_ids":["https://openalex.org/I891860020"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5154995049","display_name":"Abdullahi Aliyu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2801684251","display_name":"Federal University Birnin Kebbi","ror":"https://ror.org/04weaqm75","country_code":"NG","type":"education","lineage":["https://openalex.org/I2801684251"]}],"countries":["NG"],"is_corresponding":false,"raw_author_name":"Abdullahi Aliyu","raw_affiliation_strings":["Department of Pure and Industrial Chemistry, Federal University Birnin, Kebbi, Nigeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pure and Industrial Chemistry, Federal University Birnin, Kebbi, Nigeria","institution_ids":["https://openalex.org/I2801684251"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.63773047,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"17","issue":"4","first_page":"111","last_page":"119"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.9911999702453613,"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":0.9911999702453613,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.006599999964237213,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.000699999975040555,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/dye-sensitized-solar-cells","display_name":"dye-sensitized solar cells","score":0.9639999866485596},{"id":"https://openalex.org/keywords/excited-state-properties","display_name":"excited-state properties","score":0.718999981880188},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.8619999885559082},{"id":"https://openalex.org/keywords/absorption-spectra","display_name":"absorption spectra","score":0.824999988079071},{"id":"https://openalex.org/keywords/oscillator-strengths","display_name":"oscillator strengths","score":0.9010000228881836},{"id":"https://openalex.org/keywords/open-circuit-voltage","display_name":"open-circuit voltage","score":0.9959999918937683},{"id":"https://openalex.org/keywords/light-harvesting-efficiency","display_name":"light harvesting efficiency","score":0.9729999899864197},{"id":"https://openalex.org/keywords/pm6-semi-empirical-method","display_name":"PM6 semi-empirical method","score":0.7889999747276306}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.8483999967575073},{"id":"https://openalex.org/C48421929","wikidata":"https://www.wikidata.org/wiki/Q81121","display_name":"Dye-sensitized solar cell","level":4,"score":0.7817999720573425},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5419999957084656},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.5195000171661377},{"id":"https://openalex.org/C41291067","wikidata":"https://www.wikidata.org/wiki/Q1897785","display_name":"Photovoltaic system","level":2,"score":0.4916999936103821},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.47690001130104065},{"id":"https://openalex.org/C119824511","wikidata":"https://www.wikidata.org/wiki/Q13553575","display_name":"Absorption spectroscopy","level":2,"score":0.4429999887943268},{"id":"https://openalex.org/C99191460","wikidata":"https://www.wikidata.org/wiki/Q906725","display_name":"Oscillator strength","level":3,"score":0.43700000643730164},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.41780000925064087},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.4074000120162964},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.36890000104904175},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.3610999882221222},{"id":"https://openalex.org/C541104983","wikidata":"https://www.wikidata.org/wiki/Q40015","display_name":"Solar energy","level":2,"score":0.35190001130104065},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3352999985218048},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33489999175071716},{"id":"https://openalex.org/C2779892579","wikidata":"https://www.wikidata.org/wiki/Q912138","display_name":"Acceptor","level":2,"score":0.32850000262260437},{"id":"https://openalex.org/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.32519999146461487},{"id":"https://openalex.org/C34146451","wikidata":"https://www.wikidata.org/wiki/Q5048094","display_name":"Cascade","level":2,"score":0.31940001249313354},{"id":"https://openalex.org/C53964469","wikidata":"https://www.wikidata.org/wiki/Q230895","display_name":"Density of states","level":2,"score":0.3059999942779541},{"id":"https://openalex.org/C51989270","wikidata":"https://www.wikidata.org/wiki/Q623738","display_name":"Relative standard deviation","level":3,"score":0.3019999861717224},{"id":"https://openalex.org/C206991015","wikidata":"https://www.wikidata.org/wiki/Q192704","display_name":"Energy conversion efficiency","level":2,"score":0.29919999837875366},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.29649999737739563},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.29260000586509705},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.29159998893737793},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2896000146865845},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.2838999927043915},{"id":"https://openalex.org/C207740977","wikidata":"https://www.wikidata.org/wiki/Q234072","display_name":"Current density","level":2,"score":0.28200000524520874},{"id":"https://openalex.org/C2993125243","wikidata":"https://www.wikidata.org/wiki/Q1474048","display_name":"Functional theory","level":3,"score":0.27459999918937683},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25870001316070557},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.2522999942302704}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.9734/ajacr/2026/v17i4431","doi":"https://doi.org/10.9734/ajacr/2026/v17i4431","is_oa":true,"landing_page_url":"https://doi.org/10.9734/ajacr/2026/v17i4431","pdf_url":null,"source":{"id":"https://openalex.org/S4210202176","display_name":"Asian Journal of Applied Chemistry Research","issn_l":"2582-0273","issn":["2582-0273"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310320855","host_organization_name":"Sciencedomain International","host_organization_lineage":["https://openalex.org/P4310320855"],"host_organization_lineage_names":["Sciencedomain International"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Asian Journal of Applied Chemistry Research","raw_type":"journal-article"},{"id":"pmh:oai:journalajacr.com:article/431","doi":null,"is_oa":true,"landing_page_url":"https://journalajacr.com/index.php/AJACR/article/view/431","pdf_url":null,"source":{"id":"https://openalex.org/S4210202176","display_name":"Asian Journal of Applied Chemistry Research","issn_l":"2582-0273","issn":["2582-0273"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310320855","host_organization_name":"Sciencedomain International","host_organization_lineage":["https://openalex.org/P4310320855"],"host_organization_lineage_names":["Sciencedomain International"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2582-0273","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:HAL:hal-05841476v1","doi":null,"is_oa":false,"landing_page_url":"https://hal.science/hal-05841476","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Asian Journal of Applied Chemistry Research, 2026, 17 (4), pp.111-119","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.9734/ajacr/2026/v17i4431","doi":"https://doi.org/10.9734/ajacr/2026/v17i4431","is_oa":true,"landing_page_url":"https://doi.org/10.9734/ajacr/2026/v17i4431","pdf_url":null,"source":{"id":"https://openalex.org/S4210202176","display_name":"Asian Journal of Applied Chemistry Research","issn_l":"2582-0273","issn":["2582-0273"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310320855","host_organization_name":"Sciencedomain International","host_organization_lineage":["https://openalex.org/P4310320855"],"host_organization_lineage_names":["Sciencedomain International"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Asian Journal of Applied Chemistry Research","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.878000020980835}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3212277900","https://openalex.org/W1977224416","https://openalex.org/W4400849168","https://openalex.org/W4395688455","https://openalex.org/W3093642740","https://openalex.org/W2129529368","https://openalex.org/W7153797405","https://openalex.org/W4390235360","https://openalex.org/W7204968644","https://openalex.org/W7208705329"],"abstract_inverted_index":{"The":[0,50,106,130],"growing":[1],"demand":[2],"for":[3,113,118,137,142,175,197],"sustainable":[4],"energy":[5,122,151],"technologies":[6],"continues":[7],"to":[8,121],"motivate":[9],"the":[10,60,68,82,98,146,155,180,193],"development":[11],"of":[12,124,192],"dye-sensitised":[13],"solar":[14],"cells":[15],"(DSSCs)":[16],"based":[17],"on":[18],"efficient":[19],"organic":[20],"sensitisers.":[21],"This":[22],"study":[23],"investigates":[24],"two":[25,194],"structurally":[26],"distinct":[27],"dyes,":[28],"a":[29,56,164,188],"coumarin-linked":[30],"dihydropyrimidinone-based":[31],"dye":[32,37,195],"(D1)":[33],"and":[34,44,74,90,115,126,139,154,177,183,186],"an":[35],"indoxyl-based":[36],"(D2),":[38],"using":[39,59,95],"density":[40,46],"functional":[41,47],"theory":[42,48],"(DFT)":[43],"time-dependent":[45],"(TD-DFT).":[49],"molecular":[51],"structures":[52],"were":[53,77,93,110,134],"optimised":[54],"through":[55],"cascade":[57],"approach":[58],"PM6":[61],"semi-empirical":[62],"method":[63],"followed":[64],"by":[65],"DFT":[66],"at":[67,79,97],"B3LYP/6-31+G*":[69,80],"level":[70,100],"without":[71],"constraints.":[72],"HOMO":[73],"LUMO":[75],"energies":[76,109],"obtained":[78],"in":[81,103],"gaseous":[83],"phase,":[84],"whereas":[85,161],"excited-state":[86],"energies,":[87],"absorption":[88],"spectra,":[89],"oscillator":[91],"strengths":[92],"calculated":[94,107,132,157],"TD-DFT":[96],"B3LYP/6-311G":[99],"as":[101],"implemented":[102],"Gaussian":[104],"09.":[105],"HOMO/LUMO":[108],"-5.639/-2.337":[111],"eV":[112,117],"D1":[114,138,144,176],"-5.337/-2.876":[116],"D2,":[119],"corresponding":[120],"gaps":[123],"3.302":[125],"2.460":[127],"eV,":[128],"respectively.":[129],"longest-wavelength":[131],"transitions":[133],"413.00":[135],"nm":[136,141],"541.29":[140],"D2.":[143],"showed":[145,163],"most":[147],"negative":[148],"electron-injection":[149],"free":[150],"(-1.9397":[152],"eV)":[153],"higher":[156,165],"open-circuit":[158],"voltage":[159],"(1.6631),":[160],"D2":[162,178],"light-harvesting":[166],"efficiency":[167],"(0.4800).":[168],"These":[169],"results":[170],"indicate":[171],"different":[172],"relative":[173],"advantages":[174],"across":[179],"evaluated":[181],"optoelectronic":[182],"photovoltaic":[184],"descriptors":[185],"provide":[187],"consistent":[189],"theoretical":[190],"comparison":[191],"systems":[196],"potential":[198],"DSSC":[199],"sensitisation.":[200]},"counts_by_year":[],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2026-10-28T00:00:00"}
