{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,25]],"date-time":"2026-08-25T22:35:56Z","timestamp":1787697356341,"version":"build-2784847793"},"reference-count":44,"publisher":"AIP Publishing","issue":"22","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22473022"],"award-info":[{"award-number":["22473022"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Shenzhen Basic Research Key Project Fund","award":["JCYJ20220818103200001"],"award-info":[{"award-number":["JCYJ20220818103200001"]}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2025,12,14]]},"abstract":"<jats:p>Host materials are widely employed in organic light-emitting diodes (OLEDs) to achieve a high external quantum efficiency, initially presumed to function solely through molecular motion restriction. Recent experiments suggest that the host matrix may also facilitate energy transfer processes, yet theoretical understanding remains limited. Here, we employ non-adiabatic molecular dynamics to investigate excited state dynamics in a host\u2013guest system comprising 2,7-dibromophenanthrene-9,10-dione (27PNDO) as the emitter and 6,11-dibromodibenzo-[f,h]quinoxaline (27QNX) as the host material. Our simulations reveal that 27QNX enables phosphorescence of 27PNDO at room temperature, a phenomenon that is absent in 27PNDO films due to inefficient singlet-to-triplet conversion. The binary system establishes two phosphorescence pathways: direct intersystem crossing in 27PNDO and energy transfer from the S1 state of 27QNX to a higher-lying triplet state of 27PNDO, followed by relaxation to T1. Molecular flexibility strongly influences exciton dynamics, with excessive conformational freedom in the 27PNDO dimer inhibiting intersystem crossing. Furthermore, molecular packing geometry proves crucial: antiparallel configuration facilitates S1 \u2192 T2 \u2192 T1 conversion, while parallel configuration induces molecular distortions that impede triplet state population. These findings emphasize the importance of both emitter selection and host material design in the development of efficient phosphorescence materials.<\/jats:p>","DOI":"10.1063\/5.0299631","type":"journal-article","created":{"date-parts":[[2025,12,9]],"date-time":"2025-12-09T11:56:16Z","timestamp":1765281376000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Revealing structure\u2013property relationships and charge transfer dynamics in host\u2013guest phosphorescent organic light-emitting diodes"],"prefix":"10.1063","volume":"163","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-3967-056X","authenticated-orcid":false,"given":"Yun","family":"Peng","sequence":"first","affiliation":[{"name":"Department of Physics, University of Science and Technology of China 1 , Hefei, Anhui 230026,","place":["China"]},{"name":"Beijing Computational Science Research Center 2 , Haidian District, Beijing 100193,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"ChiYung","family":"Yam","sequence":"additional","affiliation":[{"name":"Shenzhen Institute for Advanced Study, University of Electronic Science and Technology of China 3 , Shenzhen 518000,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2025,12,9]]},"reference":[{"key":"2025120906561197700_c1","doi-asserted-by":"publisher","first-page":"840","DOI":"10.1038\/s41467-018-03236-6","volume":"9","year":"2018","journal-title":"Nat. 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