{"id":"https://openalex.org/W3000479784","doi":"https://doi.org/10.1007/s00214-020-2544-9","title":"3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene \u03c0-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations","display_name":"3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene \u03c0-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations","publication_year":2020,"publication_date":"2020-01-09","ids":{"openalex":"https://openalex.org/W3000479784","doi":"https://doi.org/10.1007/s00214-020-2544-9","mag":"3000479784"},"language":"en","primary_location":{"id":"doi:10.1007/s00214-020-2544-9","doi":"https://doi.org/10.1007/s00214-020-2544-9","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00214-020-2544-9","pdf_url":null,"source":{"id":"https://openalex.org/S81945236","display_name":"Theoretical Chemistry Accounts","issn_l":"1432-2234","issn":["1432-2234","1432-881X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-3","vabb-shw"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Theoretical Chemistry Accounts","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5070463043","display_name":"\u0130skender Muz","orcid":"https://orcid.org/0000-0002-6882-5119","observed_orcids":["https://orcid.org/0000-0002-6882-5119"]},"institutions":[{"id":"https://openalex.org/I1281109512","display_name":"Nev\u015fehir Hac\u0131 Bekta\u015f Veli University","ror":"https://ror.org/019jds967","country_code":"TR","type":"education","lineage":["https://openalex.org/I1281109512"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"\u0130skender Muz","raw_affiliation_strings":["Department of Mathematics and Science Education, Nev\u015fehir Hac\u0131 Bekta\u015f Veli University, 50300, Nev\u015fehir, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics and Science Education, Nev\u015fehir Hac\u0131 Bekta\u015f Veli University, 50300, Nev\u015fehir, Turkey","institution_ids":["https://openalex.org/I1281109512"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042356126","display_name":"Fahrettin G\u00f6kta\u015f","orcid":"https://orcid.org/0000-0003-2230-7575","observed_orcids":["https://orcid.org/0000-0003-2230-7575"]},"institutions":[{"id":"https://openalex.org/I4210150808","display_name":"Ankara Y\u0131ld\u0131r\u0131m Beyaz\u0131t University","ror":"https://ror.org/05ryemn72","country_code":"TR","type":"education","lineage":["https://openalex.org/I4210150808"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Fahrettin G\u00f6kta\u015f","raw_affiliation_strings":["Department of Energy System Engineering, Ankara Y\u0131ld\u0131r\u0131m Beyaz\u0131t University, 06170, Ankara, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Energy System Engineering, Ankara Y\u0131ld\u0131r\u0131m Beyaz\u0131t University, 06170, Ankara, Turkey","institution_ids":["https://openalex.org/I4210150808"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010903420","display_name":"Mustafa Kurban","orcid":"https://orcid.org/0000-0002-7263-0234","observed_orcids":["https://orcid.org/0000-0002-7263-0234"]},"institutions":[{"id":"https://openalex.org/I204483917","display_name":"Ahi Evran University","ror":"https://ror.org/05rrfpt58","country_code":"TR","type":"education","lineage":["https://openalex.org/I204483917"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Mustafa Kurban","raw_affiliation_strings":["Department of Electronics and Automation, K\u0131r\u015fehir Ahi Evran University, 40100, K\u0131r\u015fehir, Turkey"],"raw_orcid":"https://orcid.org/0000-0002-7263-0234","affiliations":[{"raw_affiliation_string":"Department of Electronics and Automation, K\u0131r\u015fehir Ahi Evran University, 40100, K\u0131r\u015fehir, Turkey","institution_ids":["https://openalex.org/I204483917"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5010903420"],"corresponding_institution_ids":["https://openalex.org/I204483917"],"apc_list":{"value":3260,"currency":"USD","value_usd":3260},"apc_paid":null,"fwci":1.4583,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.80136078,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"139","issue":"2","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.9785000085830688,"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/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.9785000085830688,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.011599999852478504,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.0020000000949949026,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/pentacene","display_name":"pentacene","score":0.9750000238418579},{"id":"https://openalex.org/keywords/3d-transition-metal-doping","display_name":"3d transition metal doping","score":0.8640000224113464},{"id":"https://openalex.org/keywords/pi-conjugated-organic-molecules","display_name":"\u03c0-conjugated organic molecules","score":0.8119999766349792},{"id":"https://openalex.org/keywords/band-gap-narrowing","display_name":"band gap narrowing","score":0.5989999771118164},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.9210000038146973},{"id":"https://openalex.org/keywords/vertical-ionization-energies","display_name":"vertical ionization potential","score":0.7789999842643738},{"id":"https://openalex.org/keywords/optical-absorption","display_name":"optical absorption","score":0.7519999742507935},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.5659999847412109},{"id":"https://openalex.org/keywords/photovoltaic-materials","display_name":"photovoltaic materials","score":0.5490000247955322}],"concepts":[{"id":"https://openalex.org/C2776498980","wikidata":"https://www.wikidata.org/wiki/Q424450","display_name":"Pentacene","level":4,"score":0.9785202741622925},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.8504851460456848},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6821433305740356},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.6253284215927124},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6006944179534912},{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.5158221125602722},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.466044545173645},{"id":"https://openalex.org/C112613896","wikidata":"https://www.wikidata.org/wiki/Q898370","display_name":"Conjugated system","level":3,"score":0.43814677000045776},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.43725013732910156},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.42750245332717896},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.4187888503074646},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.39689746499061584},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3603575825691223},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3426894545555115},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33059993386268616},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12520435452461243},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.10907456278800964},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.07686740159988403},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.07488110661506653},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.07426860928535461},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.05087742209434509},{"id":"https://openalex.org/C87359718","wikidata":"https://www.wikidata.org/wiki/Q1271916","display_name":"Thin-film transistor","level":3,"score":0.04588356614112854},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.045529961585998535},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1007/s00214-020-2544-9","doi":"https://doi.org/10.1007/s00214-020-2544-9","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00214-020-2544-9","pdf_url":null,"source":{"id":"https://openalex.org/S81945236","display_name":"Theoretical Chemistry Accounts","issn_l":"1432-2234","issn":["1432-2234","1432-881X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-3","vabb-shw"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Theoretical Chemistry Accounts","raw_type":"journal-article"},{"id":"pmh:b09c5de6-774a-441e-96f5-70033c8c679d","doi":null,"is_oa":false,"landing_page_url":"https://avesis.aybu.edu.tr/publication/details/b09c5de6-774a-441e-96f5-70033c8c679d/oai","pdf_url":null,"source":{"id":"https://openalex.org/S7407055213","display_name":"AYBU AVESIS","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.75,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W1569733215","https://openalex.org/W1964491821","https://openalex.org/W1971562963","https://openalex.org/W1975434435","https://openalex.org/W1976051143","https://openalex.org/W1976509996","https://openalex.org/W1977271254","https://openalex.org/W1982356449","https://openalex.org/W1983876207","https://openalex.org/W1990622730","https://openalex.org/W1993256284","https://openalex.org/W2007875458","https://openalex.org/W2008708918","https://openalex.org/W2015106953","https://openalex.org/W2015623387","https://openalex.org/W2020489632","https://openalex.org/W2023271753","https://openalex.org/W2030782971","https://openalex.org/W2033029148","https://openalex.org/W2062599943","https://openalex.org/W2062852634","https://openalex.org/W2063071194","https://openalex.org/W2063101799","https://openalex.org/W2067778667","https://openalex.org/W2074098396","https://openalex.org/W2076653766","https://openalex.org/W2079000803","https://openalex.org/W2081898073","https://openalex.org/W2090690504","https://openalex.org/W2091779939","https://openalex.org/W2091933440","https://openalex.org/W2103714775","https://openalex.org/W2106976297","https://openalex.org/W2126403057","https://openalex.org/W2135400981","https://openalex.org/W2142234855","https://openalex.org/W2146101168","https://openalex.org/W2170372777","https://openalex.org/W2196604906","https://openalex.org/W2789581864","https://openalex.org/W2793956503","https://openalex.org/W2821772931","https://openalex.org/W2942644511"],"related_works":["https://openalex.org/W3016641551","https://openalex.org/W2987348296","https://openalex.org/W1569733215","https://openalex.org/W2794042714","https://openalex.org/W1984329334","https://openalex.org/W4360943690","https://openalex.org/W2592580184","https://openalex.org/W2962404699","https://openalex.org/W2033029148","https://openalex.org/W7135058574"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":14},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":5}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2020-01-23T00:00:00"}