{"id":"https://openalex.org/W7214702140","doi":"https://doi.org/10.48550/arxiv.2609.32894","title":"Composition-Driven Metal-to-Semiconductor Transition and Enhanced Phonon Transport in B-C substituted Clathrate","display_name":"Composition-Driven Metal-to-Semiconductor Transition and Enhanced Phonon Transport in B-C substituted Clathrate","publication_year":2026,"publication_date":"2026-09-26","ids":{"openalex":"https://openalex.org/W7214702140","doi":"https://doi.org/10.48550/arxiv.2609.32894"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.32894","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.32894","pdf_url":"https://arxiv.org/pdf/2609.32894","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2609.32894","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5020295039","display_name":"Ghulam Hussain","orcid":"https://orcid.org/0000-0003-1654-9156","observed_orcids":["https://orcid.org/0000-0003-1654-9156","https://orcid.org/0009-0000-9423-8391"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hussain, Ghulam","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018961019","display_name":"Dario Massa","orcid":"https://orcid.org/0000-0002-3131-3996","observed_orcids":["https://orcid.org/0000-0002-3131-3996"]},"institutions":[{"id":"https://openalex.org/I4405286242","display_name":"IDEAS Research Institute","ror":"https://ror.org/01k9ej520","country_code":"PL","type":"government","lineage":["https://openalex.org/I4405260408","https://openalex.org/I4405286242"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Massa, Dario","raw_affiliation_strings":["IDEAS Research Institute , 13 Krakowskie Przedmie\u015bcie Street 00 -071 Warsaw , Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"IDEAS Research Institute , 13 Krakowskie Przedmie\u015bcie Street 00 -071 Warsaw , Poland","institution_ids":["https://openalex.org/I4405286242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029715622","display_name":"Rajibul Islam","orcid":"https://orcid.org/0000-0001-9076-7843","observed_orcids":["https://orcid.org/0000-0001-9076-7843"]},"institutions":[{"id":"https://openalex.org/I32389192","display_name":"University of Alabama at Birmingham","ror":"https://ror.org/008s83205","country_code":"US","type":"education","lineage":["https://openalex.org/I32389192"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Islam, Rajibul","raw_affiliation_strings":["Department of Physics , University of Alabama at Birmingham , Birmingham , Alabama 35294 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics , University of Alabama at Birmingham , Birmingham , Alabama 35294 , USA","institution_ids":["https://openalex.org/I32389192"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058752672","display_name":"Magdalena Birowska","orcid":"https://orcid.org/0000-0001-6357-7913","observed_orcids":["https://orcid.org/0000-0001-6357-7913"]},"institutions":[{"id":"https://openalex.org/I4654613","display_name":"University of Warsaw","ror":"https://ror.org/039bjqg32","country_code":"PL","type":"education","lineage":["https://openalex.org/I4654613"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Birowska, Magdalena","raw_affiliation_strings":["Institute of Theoretical Physics , Faculty of Physics , University of Warsaw , Warsaw 02-093 , Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Theoretical Physics , Faculty of Physics , University of Warsaw , Warsaw 02-093 , Poland","institution_ids":["https://openalex.org/I4654613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031278155","display_name":"Carmine Autieri","orcid":"https://orcid.org/0000-0002-5008-8165","observed_orcids":["https://orcid.org/0000-0002-5008-8165"]},"institutions":[{"id":"https://openalex.org/I4210086947","display_name":"Institute of Physics","ror":"https://ror.org/000sfad56","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210086947","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Autieri, Carmine","raw_affiliation_strings":["International Research Centre MagTop , Institute of Physics , Polish Academy of Sciences , Aleja Lotnik\u00f3w 32/46 , PL-02668 Warsaw , Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"International Research Centre MagTop , Institute of Physics , Polish Academy of Sciences , Aleja Lotnik\u00f3w 32/46 , PL-02668 Warsaw , Poland","institution_ids":["https://openalex.org/I4210086947","https://openalex.org/I99542240"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5153410124","display_name":"Xiaoguang Li","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I180726961","display_name":"Shenzhen University","ror":"https://ror.org/01vy4gh70","country_code":"CN","type":"education","lineage":["https://openalex.org/I180726961"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Li, Xiaoguang","raw_affiliation_strings":["Institute for Advanced Study , Shenzhen University , Shenzhen 518060 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Advanced Study , Shenzhen University , Shenzhen 518060 , China","institution_ids":["https://openalex.org/I180726961"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":6,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11277","display_name":"Thermal properties of materials","score":0.926800012588501,"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/T11277","display_name":"Thermal properties of materials","score":0.926800012588501,"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/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":0.05270000174641609,"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/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.003800000064074993,"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/metal-to-semiconductor-transition","display_name":"metal-to-semiconductor transition","score":0.8550000190734863},{"id":"https://openalex.org/keywords/lattice-thermal-conductivity","display_name":"lattice thermal conductivity","score":0.7149999737739563},{"id":"https://openalex.org/keywords/clathrate-compounds","display_name":"clathrate compounds","score":0.753000020980835},{"id":"https://openalex.org/keywords/phonon-dispersion","display_name":"phonon dispersion","score":0.7699999809265137},{"id":"https://openalex.org/keywords/thermal-conductivity-anisotropy","display_name":"anisotropic thermal conductivity","score":0.8420000076293945},{"id":"https://openalex.org/keywords/phonon-group-velocity","display_name":"phonon group velocity","score":0.6830000281333923},{"id":"https://openalex.org/keywords/phonon-lifetime","display_name":"phonon lifetime","score":0.7609999775886536},{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.753000020980835},{"id":"https://openalex.org/keywords/lattice-dynamics","display_name":"lattice dynamics","score":0.5640000104904175}],"concepts":[{"id":"https://openalex.org/C24169881","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Phonon","level":2,"score":0.7861999869346619},{"id":"https://openalex.org/C170751736","wikidata":"https://www.wikidata.org/wiki/Q503601","display_name":"Tetragonal crystal system","level":3,"score":0.6833000183105469},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.6636999845504761},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.607699990272522},{"id":"https://openalex.org/C97346530","wikidata":"https://www.wikidata.org/wiki/Q487005","display_name":"Thermal conductivity","level":2,"score":0.5972999930381775},{"id":"https://openalex.org/C85725439","wikidata":"https://www.wikidata.org/wiki/Q466686","display_name":"Anisotropy","level":2,"score":0.5184000134468079},{"id":"https://openalex.org/C184050105","wikidata":"https://www.wikidata.org/wiki/Q273163","display_name":"Isotropy","level":2,"score":0.4796000123023987},{"id":"https://openalex.org/C108225325","wikidata":"https://www.wikidata.org/wiki/Q11456","display_name":"Semiconductor","level":2,"score":0.46380001306533813},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.46209999918937683},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.4415999948978424},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.3856000006198883},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.31130000948905945},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.30079999566078186},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.2971999943256378},{"id":"https://openalex.org/C132612359","wikidata":"https://www.wikidata.org/wiki/Q625641","display_name":"Lattice constant","level":3,"score":0.2962999939918518},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.29350000619888306},{"id":"https://openalex.org/C204530211","wikidata":"https://www.wikidata.org/wiki/Q752823","display_name":"Thermal","level":2,"score":0.2867000102996826},{"id":"https://openalex.org/C177562468","wikidata":"https://www.wikidata.org/wiki/Q182893","display_name":"Dispersion (optics)","level":2,"score":0.28290000557899475},{"id":"https://openalex.org/C69990965","wikidata":"https://www.wikidata.org/wiki/Q65402698","display_name":"Electrical resistivity and conductivity","level":2,"score":0.28029999136924744},{"id":"https://openalex.org/C2778806115","wikidata":"https://www.wikidata.org/wiki/Q3256437","display_name":"Perfect crystal","level":3,"score":0.27630001306533813},{"id":"https://openalex.org/C193154288","wikidata":"https://www.wikidata.org/wiki/Q959336","display_name":"Direct and indirect band gaps","level":3,"score":0.2581999897956848},{"id":"https://openalex.org/C73922627","wikidata":"https://www.wikidata.org/wiki/Q754943","display_name":"Single crystal","level":2,"score":0.2549999952316284}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.32894","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.32894","pdf_url":"https://arxiv.org/pdf/2609.32894","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},{"id":"doi:10.48550/arxiv.2609.32894","doi":"https://doi.org/10.48550/arxiv.2609.32894","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.32894","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2609.32894","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.32894","pdf_url":"https://arxiv.org/pdf/2609.32894","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G3492521879","display_name":null,"funder_award_id":"12274301","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3788385799","display_name":null,"funder_award_id":"2024ZDZX1014","funder_id":"https://openalex.org/F4320326279","funder_display_name":"Department of Education of Guangdong Province"},{"id":"https://openalex.org/G442103306","display_name":null,"funder_award_id":"FENG.02","funder_id":"https://openalex.org/F4320321042","funder_display_name":"Fundacja na rzecz Nauki Polskiej"},{"id":"https://openalex.org/G57182573","display_name":null,"funder_award_id":"2021-2027","funder_id":"https://openalex.org/F4320321042","funder_display_name":"Fundacja na rzecz Nauki Polskiej"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321042","display_name":"Fundacja na rzecz Nauki Polskiej","ror":"https://ror.org/048zd9m77"},{"id":"https://openalex.org/F4320326279","display_name":"Department of Education of Guangdong Province","ror":"https://ror.org/01s5gyw91"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7214702140.pdf","grobid_xml":"https://content.openalex.org/works/W7214702140.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4402540256","https://openalex.org/W4387124273","https://openalex.org/W4283836828","https://openalex.org/W2149250058","https://openalex.org/W3171674058","https://openalex.org/W7143775880","https://openalex.org/W7167507402","https://openalex.org/W2892981358","https://openalex.org/W7171439709","https://openalex.org/W2166406286"],"abstract_inverted_index":{"Establishing":[0],"chemical":[1],"design":[2],"rules":[3],"that":[4,25,215],"simultaneously":[5,35,171],"control":[6],"the":[7,31,37,50,65,92,97,157,180,194,225,230],"electronic":[8,66,226],"structure":[9],"and":[10,19,34,40,58,70,77,103,121,126,170,177,197,238],"thermal":[11,52,72,128,144,182,242],"transport":[12,73],"is":[13],"a":[14,26,44,105,162,189,198,220,233,236],"long-sought":[15],"goal":[16],"for":[17],"heat-management":[18],"energy":[20],"materials.":[21],"Here,":[22],"we":[23,63],"demonstrate":[24,214],"single":[27],"B-to-C":[28,217],"substitution":[29,84,218],"changes":[30],"electron":[32,87],"count":[33],"reconstructs":[36],"bonding":[38],"network":[39],"crystal":[41,231],"structure,":[42,67,227],"driving":[43],"metal-to-semiconductor":[45],"transition":[46],"while":[47],"concurrently":[48],"enhancing":[49,240],"lattice":[51,68,127,143,181],"conductivity.":[53],"Using":[54],"density-functional":[55],"theory":[56],"(DFT)":[57],"machine-learned":[59],"interatomic":[60],"potentials":[61],"(MLIPs),":[62],"investigate":[64],"dynamics,":[69],"phonon":[71,124,158,174,241],"in":[74,130],"cubic":[75,138],"BaB3C3":[76,139],"its":[78],"B-to-C-substituted":[79],"tetragonal":[80],"BaB2C4":[81],"structure.":[82],"The":[83,110],"donates":[85],"one":[86],"per":[88],"formula":[89],"unit":[90],"to":[91,167,185,202,223,235],"B-C":[93],"framework,":[94],"thereby":[95,228],"triggering":[96],"formation":[98],"of":[99,107,146,193],"strong":[100],"C-C":[101],"bonds":[102],"opening":[104],"bandgap":[106],"0.33":[108],"eV.":[109],"Message":[111],"Passing":[112],"Atomic":[113],"Cluster":[114],"Expansion":[115],"(MACE)":[116],"model":[117],"reproduces":[118],"DFT":[119,134],"energies":[120],"forces,":[122],"yielding":[123],"dispersion":[125,159],"conductivity":[129,145,183],"excellent":[131],"agreement":[132],"with":[133,154],"benchmarks.":[135],"Thermodynamically":[136],"stable":[137],"possesses":[140],"an":[141],"isotropic":[142,201],"7.6":[147],"W/mK":[148],"at":[149],"300":[150],"K.":[151],"Substituting":[152],"B":[153],"C":[155],"hardens":[156],"(evidenced":[160],"by":[161,206],"frequency":[163],"upshift":[164],"from":[165,200,232],"~800":[166],"~900":[168],"cm^-1)":[169],"boosts":[172],"both":[173],"group":[175],"velocities":[176],"lifetimes.":[178],"Consequently,":[179],"surges":[184],"18.7":[186],"W/mK,":[187],"representing":[188],"remarkable":[190],"~2.5-fold":[191],"enhancement":[192],"in-plane":[195],"component":[196],"transformation":[199],"anisotropic":[203],"behavior,":[204],"characterized":[205],"kappa_x":[207],"=":[208],"kappa_y":[209],">":[210],"kappa_z.":[211],"Our":[212],"results":[213],"minimal":[216],"provides":[219],"viable":[221],"strategy":[222],"modulate":[224],"transforming":[229],"metal":[234],"semiconductor":[237],"concomitantly":[239],"transport.":[243]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-09-30T00:00:00"}