{"id":"https://openalex.org/W3202110384","doi":"https://doi.org/10.23919/mipro52101.2021.9596745","title":"DFT-Based Tight-Binding Model for Atomistic Simulations of Phosphorene Nanoribbons","display_name":"DFT-Based Tight-Binding Model for Atomistic Simulations of Phosphorene Nanoribbons","publication_year":2021,"publication_date":"2021-09-27","ids":{"openalex":"https://openalex.org/W3202110384","doi":"https://doi.org/10.23919/mipro52101.2021.9596745","mag":"3202110384"},"language":"en","primary_location":{"id":"doi:10.23919/mipro52101.2021.9596745","is_oa":false,"landing_page_url":"https://doi.org/10.23919/mipro52101.2021.9596745","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2021 44th International Convention on Information, Communication and Electronic Technology (MIPRO)","raw_type":"proceedings-article"},"type":"conference-paper","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/A5003032308","display_name":"Mirko Poljak","orcid":"https://orcid.org/0000-0001-7075-6688"},"institutions":[{"id":"https://openalex.org/I181343428","display_name":"University of Zagreb","ror":"https://ror.org/00mv6sv71","country_code":"HR","type":"education","lineage":["https://openalex.org/I181343428"]}],"countries":["HR"],"is_corresponding":false,"raw_author_name":"M. Poljak","raw_affiliation_strings":["Faculty of Electrical Engineering and Computing, Computational Nanoelectronics Group, Micro and Nano Electronics Laboratory, University of Zagreb, Zagreb, Croatia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Electrical Engineering and Computing, Computational Nanoelectronics Group, Micro and Nano Electronics Laboratory, University of Zagreb, Zagreb, Croatia","institution_ids":["https://openalex.org/I181343428"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082128661","display_name":"Mislav Mati\u0107","orcid":"https://orcid.org/0000-0001-9862-4310"},"institutions":[{"id":"https://openalex.org/I181343428","display_name":"University of Zagreb","ror":"https://ror.org/00mv6sv71","country_code":"HR","type":"education","lineage":["https://openalex.org/I181343428"]}],"countries":["HR"],"is_corresponding":false,"raw_author_name":"M. Matic","raw_affiliation_strings":["Faculty of Electrical Engineering and Computing, Computational Nanoelectronics Group, Micro and Nano Electronics Laboratory, University of Zagreb, Zagreb, Croatia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Electrical Engineering and Computing, Computational Nanoelectronics Group, Micro and Nano Electronics Laboratory, University of Zagreb, Zagreb, Croatia","institution_ids":["https://openalex.org/I181343428"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I181343428"],"apc_list":null,"apc_paid":null,"fwci":1.7293,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.83666984,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":null,"issue":null,"first_page":"80","last_page":"84"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10275","display_name":"2D Materials and Applications","score":1.0,"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"}},"topics":[{"id":"https://openalex.org/T10275","display_name":"2D Materials and Applications","score":1.0,"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/T10083","display_name":"Graphene research and applications","score":0.9997000098228455,"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/T12046","display_name":"MXene and MAX Phase Materials","score":0.9997000098228455,"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/phosphorene","display_name":"Phosphorene","score":0.9671870470046997},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.7804800271987915},{"id":"https://openalex.org/keywords/tight-binding","display_name":"Tight binding","score":0.7026123404502869},{"id":"https://openalex.org/keywords/condensed-matter-physics","display_name":"Condensed matter physics","score":0.5487516522407532},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.5161193609237671},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.4817788302898407},{"id":"https://openalex.org/keywords/conductance","display_name":"Conductance","score":0.4737078845500946},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.43271782994270325},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.41974273324012756},{"id":"https://openalex.org/keywords/band-gap","display_name":"Band gap","score":0.381529837846756},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.33707675337791443},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.30891212821006775},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2698025405406952},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.20106595754623413},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.09526589512825012},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.09446847438812256}],"concepts":[{"id":"https://openalex.org/C2777208637","wikidata":"https://www.wikidata.org/wiki/Q15679103","display_name":"Phosphorene","level":3,"score":0.9671870470046997},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7804800271987915},{"id":"https://openalex.org/C182063899","wikidata":"https://www.wikidata.org/wiki/Q902168","display_name":"Tight binding","level":3,"score":0.7026123404502869},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.5487516522407532},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5161193609237671},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4817788302898407},{"id":"https://openalex.org/C121932024","wikidata":"https://www.wikidata.org/wiki/Q5159376","display_name":"Conductance","level":2,"score":0.4737078845500946},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.43271782994270325},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.41974273324012756},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.381529837846756},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.33707675337791443},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.30891212821006775},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2698025405406952},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20106595754623413},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.09526589512825012},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09446847438812256}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.23919/mipro52101.2021.9596745","is_oa":false,"landing_page_url":"https://doi.org/10.23919/mipro52101.2021.9596745","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2021 44th International Convention on Information, Communication and Electronic Technology (MIPRO)","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8199999928474426}],"awards":[{"id":"https://openalex.org/G961616510","display_name":"Computational design of nanotransistors based on novel 2D materials","funder_award_id":"UIP-2019-04-3493","funder_id":"https://openalex.org/F4320322674","funder_display_name":"Hrvatska Zaklada za Znanost"}],"funders":[{"id":"https://openalex.org/F4320322674","display_name":"Hrvatska Zaklada za Znanost","ror":"https://ror.org/03n51vw80"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W1966150059","https://openalex.org/W1971530291","https://openalex.org/W1985252301","https://openalex.org/W2007835701","https://openalex.org/W2010711237","https://openalex.org/W2072908244","https://openalex.org/W2075966481","https://openalex.org/W2078571947","https://openalex.org/W2086880071","https://openalex.org/W2088034301","https://openalex.org/W2150315430","https://openalex.org/W2230728100","https://openalex.org/W2337006774","https://openalex.org/W2768146096","https://openalex.org/W2774297425","https://openalex.org/W2910656420","https://openalex.org/W2962412795","https://openalex.org/W2983429008","https://openalex.org/W2989806725","https://openalex.org/W3026101071","https://openalex.org/W3029695113","https://openalex.org/W3034518420","https://openalex.org/W3037057106","https://openalex.org/W3044043292","https://openalex.org/W3089012421"],"related_works":["https://openalex.org/W2950555207","https://openalex.org/W2471101432","https://openalex.org/W2474872102","https://openalex.org/W2011146248","https://openalex.org/W131643294","https://openalex.org/W2050157830","https://openalex.org/W2040086956","https://openalex.org/W1853807180","https://openalex.org/W2067021882","https://openalex.org/W2094598185"],"abstract_inverted_index":{"We":[0,112],"report":[1],"a":[2,106],"set":[3],"of":[4,55,61,82,84,94,126],"tight-binding":[5],"Slater-Koster":[6],"parameters":[7],"calibrated":[8,39],"on":[9],"ab":[10],"initio":[11],"density":[12,83,125],"functional":[13],"theory":[14],"(DFT)":[15],"bandstructure":[16,37],"calculations":[17,81,103],"for":[18,32,90],"monolayer":[19],"black":[20],"phosphorus":[21],"or":[22],"phosphorene,":[23],"which":[24,57],"is":[25,38,72],"among":[26],"the":[27,43,52,59,98,110,115,133],"most":[28],"promising":[29],"2D":[30],"materials":[31],"future":[33],"nanoelectronic":[34],"applications.":[35],"The":[36,68],"so":[40],"that":[41,114,129],"both":[42,62],"conduction":[44],"and":[45,64,88,97,124,128,137,140],"valence":[46],"bands":[47],"are":[48,100],"accurately":[49,131],"reproduced":[50],"in":[51,120,144],"energy":[53],"range":[54],"interest,":[56],"allows":[58],"analysis":[60],"electron":[63,136],"hole":[65,138],"transport":[66,77,141],"properties.":[67],"new":[69,116],"DFT-TB":[70,117],"model":[71,108,118],"assessed":[73],"by":[74],"performing":[75],"quantum":[76,86],"(Green's":[78],"function":[79],"formalism)":[80],"states,":[85,127],"transmission":[87],"conductance,":[89,123],"pristine":[91],"phosphorene":[92],"nanoribbons":[93],"various":[95],"widths,":[96],"results":[99,119],"compared":[101],"to":[102],"done":[104],"using":[105],"TB":[107],"from":[109],"literature.":[111],"find":[113],"higher":[121],"transmission,":[122],"it":[130],"reproduces":[132],"asymmetry":[134],"between":[135],"electronic":[139],"properties":[142],"observed":[143],"reported":[145],"DFT":[146],"results.":[147]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1}],"updated_date":"2026-07-29T14:22:42.915294","created_date":"2025-10-10T00:00:00"}
