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Here, we combine first-principles calculations with nonadiabatic molecular dynamics to investigate the influence of benzylphosphonic acid (BPA) and phenylphosphonic acid (PPA) on the electronic structure, quantum coherence, and carrier recombination associated with Frenkel defects on the FAPbI3(100) surface. An integrated PYXAID-SDM framework incorporating fewest-switches surface hopping (FSSH) simplified decay of mixing (SDM), and decoherence-induced surface hopping (DISH) is employed to evaluate the influence of different decoherence treatments on carrier dynamics. Both phosphonic acids reconstruct the local Pb\u2013I coordination environment through strong Pb\u2013O coordination and hydrogen-bond interactions, reducing nonadiabatic coupling while simultaneously accelerating electronic decoherence. Consequently, nonradiative electron\u2013hole recombination is significantly suppressed, with PPA consistently producing the weakest nonadiabatic coupling and the longest carrier lifetime among all systems investigated. Climbing-image nudged elastic band calculations further demonstrate that molecular adsorption markedly increases the Frenkel-defect migration barrier, indicating enhanced kinetic stability. These results reveal how molecular geometry simultaneously regulates defect stability and excited-state carrier dynamics, providing atomistic insights into rational molecular design for suppressing nonradiative recombination in metal halide perovskites.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c02409","type":"journal-article","created":{"date-parts":[[2026,8,8]],"date-time":"2026-08-08T15:02:44Z","timestamp":1786201364000},"page":"9756-9765","source":"Crossref","is-referenced-by-count":0,"title":["Phosphonic Acid\nMolecular Regulation of Frenkel Defects\nfor Suppressing Nonradiative Recombination in FAPbI3 Perovskites"],"prefix":"10.1021","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4080-0884","authenticated-orcid":true,"given":"Zhaosheng","family":"Zhang","sequence":"first","affiliation":[{"name":"Hebei University , , ,","place":["Baoding, P. R. China, 071002"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanbo","family":"Liu","sequence":"additional","affiliation":[{"name":"Hebei University , , ,","place":["Baoding, P. R. China, 071002"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiadong","family":"Liu","sequence":"additional","affiliation":[{"name":"Hebei University , , ,","place":["Baoding, P. R. China, 071002"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,8]]},"reference":[{"key":"2026082008272538800_cit1","doi-asserted-by":"publisher","first-page":"8993","DOI":"10.1038\/s41467-025-64031-8","article-title":"Green Encapsulants\nBoost Stability and Sustainability in Inverted Perovskite Solar Cells","volume":"16","author":"Yang","year":"2025","journal-title":"Nat. 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Energy"},{"key":"2026082008272538800_cit19","doi-asserted-by":"publisher","first-page":"4764","DOI":"10.1021\/acs.jpclett.6b01951","article-title":"Surface and Interface\nAspects of Organometal Halide Perovskite Materials\nand Solar Cells","volume":"7","author":"Ono","year":"2016","journal-title":"J. Phys. Chem. Lett."},{"key":"2026082008272538800_cit20","doi-asserted-by":"publisher","first-page":"839","DOI":"10.1038\/s41560-023-01288-7","article-title":"Reduction of Bulk and\nSurface Defects in Inverted Methylammonium-\nand Bromide-Free Formamidinium Perovskite Solar Cells","volume":"8","author":"Chen","year":"2023","journal-title":"Nat. Energy"},{"key":"2026082008272538800_cit21","doi-asserted-by":"publisher","first-page":"8620","DOI":"10.1038\/s41467-024-52925-y","article-title":"Enhanced Charge Carrier Transport and Defects Mitigation\nof Passivation Layer for Efficient Perovskite Solar Cells","volume":"15","author":"Qu","year":"2024","journal-title":"Nat. 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Energy Mater."},{"key":"2026082008272538800_cit30","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202523417","article-title":"Defect-Healing in Perovskite\nPhotovoltaics Driving Long-Term Reliability and Performance","volume":"36","author":"Zhang","year":"2026","journal-title":"Adv. Funct. Mater."},{"key":"2026082008272538800_cit31","doi-asserted-by":"publisher","first-page":"1509","DOI":"10.1126\/science.aay9698","article-title":"Constructive\nMolecular Configurations for Surface-Defect Passivation of Perovskite\nPhotovoltaics","volume":"366","author":"Wang","year":"2019","journal-title":"Science"},{"key":"2026082008272538800_cit32","doi-asserted-by":"publisher","first-page":"324","DOI":"10.1021\/acs.jpclett.1c03645","article-title":"Surface Defect Formation\nand Passivation in Formamidinium Lead Triiodide\n(FAPbI3) Perovskite Solar Cell Absorbers","volume":"13","author":"Oner","year":"2022","journal-title":"J. Phys. Chem. Lett."},{"key":"2026082008272538800_cit33","doi-asserted-by":"publisher","first-page":"2401945","DOI":"10.1002\/adfm.202401945","article-title":"Surface Passivation with Tailoring Organic Potassium\nSalt for Efficient\nFAPbI3 Perovskite Solar Cells and Modules","volume":"34","author":"Zhang","year":"2024","journal-title":"Adv. Funct. Mater."},{"key":"2026082008272538800_cit34","doi-asserted-by":"publisher","first-page":"1126","DOI":"10.1021\/acsaem.4c02671","article-title":"Point\nDefect Complexes in FAPbI3 and the\nPassivation with Modified Crown Ether Molecules","volume":"8","author":"Yan","year":"2025","journal-title":"ACS Appl. Energy Mater."},{"key":"2026082008272538800_cit35","doi-asserted-by":"publisher","first-page":"6489","DOI":"10.1021\/acs.jpclett.8b03095","article-title":"Lead Vacancy Can Explain the Suppressed Nonradiative Electron-Hole\nRecombination in FAPbI3 Perovskite under Iodine-Rich Conditions:\nA Time-Domain Ab Initio Study","volume":"9","author":"He","year":"2018","journal-title":"J. Phys. Chem.\nLett."},{"key":"2026082008272538800_cit36","doi-asserted-by":"publisher","first-page":"18126","DOI":"10.1021\/jacs.2c08487","article-title":"Control of Hot Carrier\nCooling in Lead Halide Perovskites by Point Defects","volume":"144","author":"Zhou","year":"2022","journal-title":"J. Am. Chem. Soc."},{"key":"2026082008272538800_cit37","doi-asserted-by":"publisher","first-page":"25960","DOI":"10.1021\/jacs.5c08630","article-title":"Passivation of Hydrogen\nInterstitials in Metal Halide Perovskites: A Time-Domain Ab Initio\nStudy","volume":"147","author":"Ma","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"2026082008272538800_cit38","doi-asserted-by":"publisher","first-page":"5457","DOI":"10.1021\/acsenergylett.5c02613","article-title":"Effect of Intramolecular\nGeometry in Phosphonic Acid\non Surface Passivation and Lead Immobilization in Perovskite Solar\nCells","volume":"10","author":"Fu","year":"2025","journal-title":"ACS Energy Lett."},{"key":"2026082008272538800_cit39","doi-asserted-by":"publisher","first-page":"4959","DOI":"10.1021\/ct400641n","article-title":"The PYXAID Program\nfor Non-Adiabatic Molecular Dynamics\nin Condensed Matter Systems","volume":"9","author":"Akimov","year":"2013","journal-title":"J. Chem. Theory\nComput."},{"key":"2026082008272538800_cit40","doi-asserted-by":"publisher","first-page":"789","DOI":"10.1021\/ct400934c","article-title":"Advanced\nCapabilities of the PYXAID Program: Integration\nSchemes, Decoherence Effects, Multiexcitonic States, and Field-Matter\nInteraction","volume":"10","author":"Akimov","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"2026082008272538800_cit41","doi-asserted-by":"publisher","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","article-title":"From Ultrasoft Pseudopotentials\nto the Projector Augmented-Wave\nMethod","volume":"59","author":"Kresse","year":"1999","journal-title":"Phys. Rev. B"},{"key":"2026082008272538800_cit42","doi-asserted-by":"publisher","first-page":"8245","DOI":"10.1088\/0953-8984\/6\/40\/015","article-title":"Norm-Conserving and\nUltrasoft Pseudopotentials for\nFirst-Row and Transition Elements","volume":"6","author":"Kresse","year":"1994","journal-title":"J. Phys.:\nCondens. Matter"},{"key":"2026082008272538800_cit43","doi-asserted-by":"publisher","first-page":"14251","DOI":"10.1103\/PhysRevB.49.14251","article-title":"Ab Initio Molecular-Dynamics Simulation\nof the Liquid-Metal-Amorphous-Semiconductor\nTransition in Germanium","volume":"49","author":"Kresse","year":"1994","journal-title":"Phys. Rev. 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Phys."},{"key":"2026082008272538800_cit50","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","article-title":"Effect of\nthe Damping Function in\nDispersion Corrected Density Functional Theory","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"key":"2026082008272538800_cit51","doi-asserted-by":"publisher","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","article-title":"Special Points for Brillouin-Zone Integrations","volume":"13","author":"Monkhorst","year":"1976","journal-title":"Phys. Rev. B"},{"key":"2026082008272538800_cit52","doi-asserted-by":"publisher","first-page":"5449","DOI":"10.1021\/jacs.4c18223","article-title":"Atomistic Origin\nof Microsecond Carrier\nLifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted\nNonadiabatic Molecular Dynamics","volume":"147","author":"Wu","year":"2025","journal-title":"J. Am. Chem.\nSoc."},{"key":"2026082008272538800_cit53","doi-asserted-by":"publisher","first-page":"10544","DOI":"10.1021\/jacs.5c19137","article-title":"Charge Loss in Hybrid\nMetal Halide Perovskites from Hydrogen Defects: Machine Learning Aided\nNonadiabatic Molecular Dynamics","volume":"148","author":"Bai","year":"2026","journal-title":"J. Am. Chem.\nSoc."},{"key":"2026082008272538800_cit54","doi-asserted-by":"publisher","first-page":"214111","DOI":"10.1063\/5.0336824","article-title":"Machine Learning\nAccelerated Nonadiabatic Molecular Dynamics of Defect-Mediated Recombination\nin Alkali Metal Passivated Cu2ZnSnS4","volume":"164","author":"Zhang","year":"2026","journal-title":"J. Chem. Phys."},{"key":"2026082008272538800_cit55","doi-asserted-by":"publisher","first-page":"134114","DOI":"10.1063\/1.2715585","article-title":"Critical Appraisal\nof the Fewest Switches Algorithm\nfor Surface Hopping","volume":"126","author":"Granucci","year":"2007","journal-title":"J. Chem. 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