{"id":"https://openalex.org/W2968633790","doi":"https://doi.org/10.1021/acs.jpca.9b04728","title":"Photoinduced Carrier Dynamics at the Interface of Pentacene and Molybdenum Disulfide","display_name":"Photoinduced Carrier Dynamics at the Interface of Pentacene and Molybdenum Disulfide","publication_year":2019,"publication_date":"2019-08-16","ids":{"openalex":"https://openalex.org/W2968633790","doi":"https://doi.org/10.1021/acs.jpca.9b04728","mag":"2968633790","pmid":"https://pubmed.ncbi.nlm.nih.gov/31419385"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpca.9b04728","doi":"https://doi.org/10.1021/acs.jpca.9b04728","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.9b04728","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5102005872","display_name":"Xiaoying Xie","orcid":"https://orcid.org/0009-0003-3357-2478","observed_orcids":["https://orcid.org/0009-0003-3357-2478","https://orcid.org/0009-0009-9948-2460"]},"institutions":[{"id":"https://openalex.org/I25254941","display_name":"Beijing Normal University","ror":"https://ror.org/022k4wk35","country_code":"CN","type":"education","lineage":["https://openalex.org/I25254941"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiao-Ying Xie","raw_affiliation_strings":["Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China","institution_ids":["https://openalex.org/I25254941"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100341806","display_name":"Xiang\u2010Yang Liu","orcid":"https://orcid.org/0000-0002-8043-222X","observed_orcids":["https://orcid.org/0000-0002-8043-222X"]},"institutions":[{"id":"https://openalex.org/I25254941","display_name":"Beijing Normal University","ror":"https://ror.org/022k4wk35","country_code":"CN","type":"education","lineage":["https://openalex.org/I25254941"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiang-Yang Liu","raw_affiliation_strings":["Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China","institution_ids":["https://openalex.org/I25254941"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Qiu Fang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I25254941","display_name":"Beijing Normal University","ror":"https://ror.org/022k4wk35","country_code":"CN","type":"education","lineage":["https://openalex.org/I25254941"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Qiu Fang","raw_affiliation_strings":["Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China","institution_ids":["https://openalex.org/I25254941"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087674282","display_name":"Wei\u2010Hai Fang","orcid":"https://orcid.org/0000-0002-1668-465X","observed_orcids":["https://orcid.org/0000-0002-1668-465X"]},"institutions":[{"id":"https://openalex.org/I25254941","display_name":"Beijing Normal University","ror":"https://ror.org/022k4wk35","country_code":"CN","type":"education","lineage":["https://openalex.org/I25254941"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wei-Hai Fang","raw_affiliation_strings":["Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China"],"raw_orcid":"https://orcid.org/0000-0002-1668-465X","affiliations":[{"raw_affiliation_string":"Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China","institution_ids":["https://openalex.org/I25254941"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5011003735","display_name":"Ganglong Cui","orcid":"https://orcid.org/0000-0002-9752-1659","observed_orcids":["https://orcid.org/0000-0002-9752-1659"]},"institutions":[{"id":"https://openalex.org/I25254941","display_name":"Beijing Normal University","ror":"https://ror.org/022k4wk35","country_code":"CN","type":"education","lineage":["https://openalex.org/I25254941"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Ganglong Cui","raw_affiliation_strings":["Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China"],"raw_orcid":"https://orcid.org/0000-0002-9752-1659","affiliations":[{"raw_affiliation_string":"Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China","institution_ids":["https://openalex.org/I25254941"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5011003735"],"corresponding_institution_ids":["https://openalex.org/I25254941"],"apc_list":null,"apc_paid":null,"fwci":1.2736,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.77355561,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":92,"max":98},"biblio":{"volume":"123","issue":"36","first_page":"7693","last_page":"7703"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10275","display_name":"2D Materials and Applications","score":0.9506999850273132,"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":0.9506999850273132,"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/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.04399999976158142,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.0012000000569969416,"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":0.8700000047683716},{"id":"https://openalex.org/keywords/mos2","display_name":"MoS2","score":0.984000027179718},{"id":"https://openalex.org/keywords/photoinduced-hole-transfer","display_name":"photoinduced hole transfer","score":0.9079999923706055},{"id":"https://openalex.org/keywords/surface-hopping","display_name":"surface hopping","score":0.6840000152587891},{"id":"https://openalex.org/keywords/mixed-dimensional-heterostructures","display_name":"mixed-dimensional heterostructures","score":0.6200000047683716},{"id":"https://openalex.org/keywords/hole-relaxation","display_name":"hole relaxation","score":0.44999998807907104}],"concepts":[{"id":"https://openalex.org/C2776498980","wikidata":"https://www.wikidata.org/wiki/Q424450","display_name":"Pentacene","level":4,"score":0.9305049180984497},{"id":"https://openalex.org/C155220765","wikidata":"https://www.wikidata.org/wiki/Q16905737","display_name":"Photoexcitation","level":3,"score":0.7005277872085571},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.6157710552215576},{"id":"https://openalex.org/C79794668","wikidata":"https://www.wikidata.org/wiki/Q1616270","display_name":"Heterojunction","level":2,"score":0.6104987859725952},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6004505753517151},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5613259077072144},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5360121726989746},{"id":"https://openalex.org/C123669783","wikidata":"https://www.wikidata.org/wiki/Q902898","display_name":"Electron transfer","level":2,"score":0.48078101873397827},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.4670620858669281},{"id":"https://openalex.org/C2780423959","wikidata":"https://www.wikidata.org/wiki/Q424257","display_name":"Molybdenum disulfide","level":2,"score":0.4439300000667572},{"id":"https://openalex.org/C20853536","wikidata":"https://www.wikidata.org/wiki/Q4120992","display_name":"Time-dependent density functional theory","level":3,"score":0.42676225304603577},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.31413131952285767},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.2758890688419342},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2499811351299286},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.24853134155273438},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.23980769515037537},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.17120984196662903},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14147493243217468},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.09692394733428955},{"id":"https://openalex.org/C87359718","wikidata":"https://www.wikidata.org/wiki/Q1271916","display_name":"Thin-film transistor","level":3,"score":0.0},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0},{"id":"https://openalex.org/C2779227376","wikidata":"https://www.wikidata.org/wiki/Q6505497","display_name":"Layer (electronics)","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jpca.9b04728","doi":"https://doi.org/10.1021/acs.jpca.9b04728","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.9b04728","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},{"id":"pmid:31419385","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31419385","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The journal of physical chemistry. A","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1604477909","display_name":null,"funder_award_id":"21688102","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3283744386","display_name":null,"funder_award_id":"21522302","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6621644175","display_name":null,"funder_award_id":"21520102005","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7309121029","display_name":null,"funder_award_id":"21590801","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8143183469","display_name":null,"funder_award_id":"21421003","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":107,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1270995077","https://openalex.org/W1509345248","https://openalex.org/W1810694562","https://openalex.org/W1922057599","https://openalex.org/W1968755006","https://openalex.org/W1971566099","https://openalex.org/W1975346569","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1982534044","https://openalex.org/W1982952953","https://openalex.org/W1986545313","https://openalex.org/W1986690216","https://openalex.org/W1989060947","https://openalex.org/W1998524463","https://openalex.org/W2000770615","https://openalex.org/W2007195468","https://openalex.org/W2010586197","https://openalex.org/W2011899447","https://openalex.org/W2012484437","https://openalex.org/W2014166972","https://openalex.org/W2016168218","https://openalex.org/W2017871657","https://openalex.org/W2023333002","https://openalex.org/W2040077883","https://openalex.org/W2048435002","https://openalex.org/W2049397384","https://openalex.org/W2055032509","https://openalex.org/W2058565544","https://openalex.org/W2059116268","https://openalex.org/W2062585830","https://openalex.org/W2066556212","https://openalex.org/W2069949184","https://openalex.org/W2074573245","https://openalex.org/W2076462975","https://openalex.org/W2078536002","https://openalex.org/W2079657036","https://openalex.org/W2079753334","https://openalex.org/W2083222334","https://openalex.org/W2085093563","https://openalex.org/W2086880071","https://openalex.org/W2092157292","https://openalex.org/W2096421416","https://openalex.org/W2096747776","https://openalex.org/W2098269095","https://openalex.org/W2115786064","https://openalex.org/W2122128220","https://openalex.org/W2123809476","https://openalex.org/W2124205171","https://openalex.org/W2126140700","https://openalex.org/W2127527950","https://openalex.org/W2137246288","https://openalex.org/W2139492972","https://openalex.org/W2140701984","https://openalex.org/W2167267527","https://openalex.org/W2195015171","https://openalex.org/W2227238328","https://openalex.org/W2230728100","https://openalex.org/W2245441081","https://openalex.org/W2289673282","https://openalex.org/W2324667269","https://openalex.org/W2331443524","https://openalex.org/W2334254937","https://openalex.org/W2338175038","https://openalex.org/W2339031849","https://openalex.org/W2417072020","https://openalex.org/W2420753931","https://openalex.org/W2481949062","https://openalex.org/W2496111147","https://openalex.org/W2498106012","https://openalex.org/W2515866299","https://openalex.org/W2548767131","https://openalex.org/W2554443388","https://openalex.org/W2560276480","https://openalex.org/W2581128135","https://openalex.org/W2581701559","https://openalex.org/W2605014259","https://openalex.org/W2612865278","https://openalex.org/W2738303265","https://openalex.org/W2754965674","https://openalex.org/W2755025493","https://openalex.org/W2761936124","https://openalex.org/W2765225492","https://openalex.org/W2768430683","https://openalex.org/W2783319786","https://openalex.org/W2786058894","https://openalex.org/W2790991587","https://openalex.org/W2791808650","https://openalex.org/W2794180704","https://openalex.org/W2796934813","https://openalex.org/W2798223061","https://openalex.org/W2799901392","https://openalex.org/W2800048463","https://openalex.org/W2804718707","https://openalex.org/W2883947164","https://openalex.org/W2884881773","https://openalex.org/W2885278429","https://openalex.org/W2885708789","https://openalex.org/W2886785802","https://openalex.org/W2887102467","https://openalex.org/W2889087128","https://openalex.org/W2901515375","https://openalex.org/W2945554746","https://openalex.org/W2948670280","https://openalex.org/W3023951891","https://openalex.org/W3211637202"],"related_works":["https://openalex.org/W2945554746","https://openalex.org/W2901515375","https://openalex.org/W3044222177","https://openalex.org/W2548767131","https://openalex.org/W2767531057","https://openalex.org/W2944356877","https://openalex.org/W2624631777","https://openalex.org/W4298088528","https://openalex.org/W7066444058","https://openalex.org/W4220836463"],"abstract_inverted_index":{"Understanding":[0],"of":[1,17,57,111,131,143,167,225],"photoinduced":[2,43],"interfacial":[3,117,222],"carrier":[4,223],"dynamics":[5,38,51,133,224],"in":[6,62,97,127],"organic-transition":[7],"metal":[8],"dichalcogenides":[9],"heterostructures":[10],"is":[11,95,104,125,146],"very":[12],"important":[13,217],"for":[14,238],"the":[15,42,55,68,74,85,98,112,116,135,140,144,154,173,187,193,197,201,205,221],"enhancement":[16],"their":[18],"potential":[19],"photoelectronic":[20],"conversion":[21],"efficiencies.":[22],"In":[23,129],"this":[24],"work":[25],"we":[26],"have":[27],"used":[28],"density":[29],"functional":[30],"theory":[31],"(DFT)":[32],"calculations":[33],"and":[34,46,59,179,200],"DFT-based":[35],"fewest-switches":[36],"surface-hopping":[37],"simulations":[39],"to":[40,80,84,123,139,148,161,172,196,234],"explore":[41],"hole":[44,94,102,118,136,156,194],"transfer":[45,119,137],"subsequent":[47,188],"nonadiabatic":[48,132],"electron\u2013hole":[49],"recombination":[50,190],"taking":[52],"place":[53],"at":[54],"interface":[56],"pentacene":[58,113,124,145,198],"MoS":[60,75,86,121,206],"2":[61,64,76,87,122,207,228],"pentacene@MoS":[63,227],".":[65,229],"Upon":[66],"photoexcitation":[67],"electronic":[69],"transition":[70],"mainly":[71],"occurs":[72],"on":[73,204,220],"monolayer,":[77],"which":[78],"corresponds":[79],"moving":[81],"an":[82],"electron":[83,203],"conduction":[88],"band.":[89,100],"As":[90],"a":[91,93],"result,":[92],"left":[96],"valence":[99],"This":[101],"state":[103,142],"energetically":[105],"lower":[106],"than":[107],"certain":[108],"occupied":[109],"states":[110],"molecule;":[114],"thus,":[115],"from":[120,159],"favorable":[126],"energy.":[128],"terms":[130],"simulations,":[134],"time":[138,166],"HOMO\u20131":[141,160,178],"estimated":[147],"be":[149],"about":[150,210],"600":[151],"fs;":[152],"however,":[153],"following":[155],"relaxation":[157],"process":[158,191],"HOMO":[162],"takes":[163],"much":[164],"longer":[165],"ca.":[168],"15":[169],"ps":[170],"due":[171],"large":[174],"energy":[175],"gap":[176],"between":[177,192],"HOMO.":[180],"Moreover,":[181],"our":[182],"results":[183,215],"also":[184],"show":[185],"that":[186],"radiationless":[189],"transferred":[195],"molecule":[199],"remaining":[202],"CBM":[208],"needs":[209],"10.2":[211],"ns.":[212],"The":[213],"computational":[214],"shed":[216],"mechanistic":[218],"insights":[219,231],"mixed-dimensional":[226],"These":[230],"could":[232],"help":[233],"design":[235],"excellent":[236],"interfaces":[237],"organic-TMDs":[239],"heterostructures.":[240]},"counts_by_year":[{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":2}],"updated_date":"2026-11-03T10:50:19.383937","created_date":"2019-08-22T00:00:00"}