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The polarization can significantly affect the band edge positions and photocatalytic performance of asymmetric MoXY and effectively lower the reaction energy barriers, thus facilitating photocatalytic water-splitting. In terms of NAMD, this polarization can alter nonadiabatic coupling strength and govern excited-state carrier properties. In addition, the effects of temperature and electron\u2013phonon coupling on the carrier lifetime of the system are also taken into account in this study. This study provides a new theoretical perspective for the selection of photocatalytic materials and offers valuable insights into investigating the manipulation of carrier dynamics in two-dimensional materials.<\/jats:p>","DOI":"10.1063\/5.0307817","type":"journal-article","created":{"date-parts":[[2026,1,15]],"date-time":"2026-01-15T11:17:21Z","timestamp":1768475841000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["Janus MoXY (X\/Y = S, Se, Te) monolayers for photocatalytic water splitting: Performance investigation and regulation via first-principles and nonadiabatic molecular dynamics"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7343-3980","authenticated-orcid":false,"given":"Hao","family":"Dong","sequence":"first","affiliation":[{"name":"Hebei Key Laboratory of Physics and Energy Technology, Department of Mathematics and Physics, North China Electric Power University 1 , Baoding 071000,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-1033-7115","authenticated-orcid":false,"given":"Yuna","family":"Li","sequence":"additional","affiliation":[{"name":"Hebei Key Laboratory of Physics and Energy Technology, Department of Mathematics and Physics, North China Electric Power University 1 , Baoding 071000,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xin","family":"He","sequence":"additional","affiliation":[{"name":"Hebei Key Laboratory of Physics and Energy Technology, Department of Mathematics and Physics, North China Electric Power University 1 , Baoding 071000,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0874-5907","authenticated-orcid":false,"given":"Huan","family":"Yang","sequence":"additional","affiliation":[{"name":"School of Physics, Shandong University 2 , Jinan 250100,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9974-2917","authenticated-orcid":false,"given":"Yujun","family":"Zheng","sequence":"additional","affiliation":[{"name":"School of Physics, Shandong University 2 , Jinan 250100,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,1,15]]},"reference":[{"key":"2026011506171614800_c1","doi-asserted-by":"publisher","first-page":"878","DOI":"10.1021\/acs.accounts.3c00011","volume":"56","year":"2023","journal-title":"Acc. 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