The effect of additive engineering and machine learning on high performance perovskite solar cells

Abstract

Additive engineering has emerged as a powerful strategy for enhancing the efficiency and stability of perovskite solar cells (PSCs), enabling precise control over crystallization kinetics, defect passivation, interfacial energetics, and long-term environmental stability. By controlling nucleation and crystal growth, and thereby optimizing film morphology, additives effectively suppress non-radiative recombination and ion migration, addressing key challenges in the path toward commercialization. However, the conventional discovery process remains largely empirical and time-consuming. The integration of machine learning (ML) offers a promising avenue for data-driven screening, rational molecular design, and accelerated optimization of additive systems. ML models trained on experimental datasets and augmented with density functional theory and molecular dynamics simulations can predict interactions between additives and perovskites, identify performance-determining descriptors, and guide the discovery of novel functional molecules. This review systematically outlines the multifaceted roles of additives in PSCs, from crystallization regulation to interfacial stabilization. We further highlight the synergy between ML and additive engineering, emphasizing its potential to establish a predictive, intelligent framework for next-generation photovoltaic materials.

Keywords

Perovskite solar cells / additive engineering / machine learning / defect passivation / data-driven discovery

References

[1] Ding B,Peng J.Dopant-additive synergism enhances perovskite solar modules.Nature2024;628:299-305 PMCID:PMC11006611

[2] Feng Z,Si J.Multi‐site lead passivation via spatial configuration modulation of additives for efficient perovskite solar cells.Adv Energy Mater2025;15:2502409

[3] Mahmud MA,Peng J.Origin of efficiency and stability enhancement in high‐performing mixed dimensional 2D‐3D perovskite solar cells: a review.Adv Funct Mater2021;32:2009164

[4] Zhang J,Zhu M.The role of grain boundaries in organic-inorganic hybrid perovskite solar cells and its current enhancement strategies: a review.Energy Environ Mater2024;7:e12696

[5] Choi H,Kim HI,Park T.A facile surface passivation enables thermally stable and efficient planar perovskite solar cells using a novel IDTT‐based small molecule additive.Adv Energy Mater2021;11:2003829

[6] Xiong S,Zou S.Direct observation on p- to n-type transformation of perovskite surface region during defect passivation driving high photovoltaic efficiency.Joule2021;5:467-80

[7] Jiang W,Liu J.Improving the stability of wide bandgap perovskites: mechanisms, strategies, and applications in tandem solar cells.Adv Mater2025;37:2418500

[8] Dong W,Xiong S.Surface passivation and energetic modification suppress nonradiative recombination in perovskite solar cells.Nano Micro Lett2022;14:108 PMCID:PMC9018932

[9] Song J,Lim EL,Bi D.Progress and perspective on inorganic CsPbI₂Br perovskite solar cells.Adv Energy Mater2022;12:2201854

[10] Huang J,Jia C.Advances in crystallization regulation and defect suppression strategies for all-inorganic CsPbX₃ perovskite solar sells.Prog Mater Sci2024;141:101223

[11] Chen P,Li S.The promise and challenges of inverted perovskite solar cells.Chem Rev2024;124:10623-700

[12] Huang Y,Xiong Y.Recent advancements in ambient-air fabrication of perovskite solar cells.Exploration2025;5:20240121 PMCID:PMC12199439

[13] Kang Y,Wang A.Ionogel-perovskite matrix enabling highly efficient and stable flexible solar cells towards fully-R2R fabrication.Energy Environ Sci2022;15:3439-48

[14] Bellani S,Agresti A.Solution-processed two-dimensional materials for next-generation photovoltaics.Chem Soc Rev2021;50:11870-965 PMCID:PMC8559907

[15] Kojima A,Shirai Y.Organometal halide perovskites as visible-light sensitizers for photovoltaic cells.J Am Chem Soc2009;131:6050-1

[16] Green MA,Yoshita M.Solar cell efficiency tables (version 66).Prog Photovolt2025;33:795-810

[17] Mali SS,Steele JA,Nazeeruddin MK.Controlled crystallization and surface engineering of mixed-halide γ-CsPbI₂Br inorganic perovskites via guanidinium iodide additive in air-processed perovskite solar cells.Mater Today2023;67:33-45

[18] Shin YS,Lee DG.De-doping engineering for efficient and heat-stable perovskite solar cells.Joule2025;9:101779

[19] Chen S,Xu F.Challenges and strategies toward future stable perovskite photovoltaics.Solar RRL2023;7:2300479

[20] Liu Y,Hinderhofer A.Stabilization of highly efficient and stable phase-pure FAPbI₃ perovskite solar cells by molecularly tailored 2D‐overlayers.Angew Chem Int Ed2020;59:15688-94

[21] Meng J,Hu J.Deuterium-substituted cations enhance perovskite solar cell efficiency and stability.Joule2025;9:102031

[22] Kang B.Emerging strategies for the large-scale fabrication of perovskite solar modules: from design to process.Energy Environ Sci2025;18:3917-54

[23] Perovskite solar cells that withstand photolysis and are stable under reverse bias.Nat Mater2024;23:739-40

[24] Qiu H.Elucidating the role of ion migration and band bending in perovskite solar cell function at grain boundaries via multimodal nanoscale mapping.Adv Mater Inter2021;8:2001992

[25] Li X,Zhao R.Multifunctional interfacial molecular bridging strategy enables efficient and stable inverted perovskite solar cells.Adv Mater2025;37:2508352

[26] Liu W,Tan Z.Buried interface engineering for scalable processing of high-performance inverted perovskite solar modules.Adv Energy Mater2024;15:2404374

[27] He J,Yang J.Omnidirectional diffusion of organic amine salts assisted by ordered arrays in porous lead iodide for two-step deposited large-area perovskite solar cells.Energy Environ Sci2023;16:629-40

[28] Zhou J,Tan L.High‐efficiency large-area perovskite solar cells via a multifunctional crystallization regulating passivation additive.Adv Mater2025;37:2502916

[29] Pandey P,Bahadur J.4‐Phenylthiosemicarbazide molecular additive engineering for wide-bandgap sn halide perovskite solar cells with a record efficiency over 12.2%.Adv Energy Mater2024;14:2401188

[30] Wang T,Cao Q.Deep defect passivation and shallow vacancy repair via an ionic silicone polymer toward highly stable inverted perovskite solar cells.Energy Environ Sci2022;15:4414-24

[31] Yu Y,Liu C,Yu H.Synergetic regulation of oriented crystallization and interfacial passivation enables 19.1% efficient wide-bandgap perovskite solar cells.Adv Energy Mater2022;12:2201509

[32] Chen K,Liu J.Record‐efficiency printable hole-conductor-free mesoscopic perovskite solar cells enabled by the multifunctional schiff base derivative.Adv Mater2024;36:2401319

[33] Wang Q,Zhao Y.Cross‐layer all‐interface defect passivation with pre‐buried additive toward efficient all‐inorganic perovskite solar cells.Carbon Energy2024;6:e566

[34] Mcmeekin DP,Fürer SO.Intermediate-phase engineering via dimethylammonium cation additive for stable perovskite solar cells.Nat Mater2022;22:73-83

[35] Wang P,Jin Z.Simultaneous regulation of crystallization kinetics and Sn²⁺ oxidation suppression via moderate brønsted acid for efficient tin-based perovskite solar cells.Adv Energy Mater2025;15:e01164

[36] Zeng F,Liang Y.Highly stable and efficient formamidinium-based 2D ruddlesden-popper perovskite solar cells via lattice manipulation.Adv Mater2023;35:2306051

[37] Zhang W,Song W.Manipulation of interface recombination via multi-site passivator for efficient inverted perovskite solar cells and modules.Adv Mater2025;37:2503954

[38] Cheng W,Wang JG,Li L.N‐(2‐aminoethyl) acetamide additive enables phase-pure and stable α‐FAPbI₃ for efficient self-powered photodetectors.Adv Mater2022;34:2208325

[39] Chen H,Xu J.Improved charge extraction in inverted perovskite solar cells with dual-site-binding ligands.Science2024;384:189-93

[40] Wang J,Zhou Z.Bimolecular crystallization modulation boosts the efficiency and stability of methylammonium-free tin-lead perovskite and all-perovskite tandem solar cells.Adv Energy Mater2024;14:2402171

[41] Wu Z,Huang T.Elevating perovskite efficiency via machine learning-assisted screening of passivators.Chem Eng J2024;499:156391

[42] Amoroso D,Sutter-fella CM,Maffettone PL.The central role of colloids to explain the crystallization dynamics of halide perovskites: a critical review.Matter2024;7:2399-430

[43] Pascual J,Félix R.Fluoride chemistry in tin halide perovskites.Angew Chem Int Ed2021;60:21583-91 PMCID:PMC8518082

[44] Treglia A,Romano V.How shallow and deep defects drive carrier dynamics in tin-iodide perovskites.Adv Energy Mater2025;15:2404905

[45] Nakamura T,Truong MA.Sn(IV)-free tin perovskite films realized by in situ Sn(0) nanoparticle treatment of the precursor solution.Nat Commun2020;11:3008 PMCID:PMC7297727

[46] Liu J,Zhu W,Ding L.Highly symmetric Lewis base coordinated with Sn²⁺ for reducing voltage loss and retarding oxidation in tin-halide perovskite solar cells.Chem Eng J2023;453:139975

[47] Wang S,Zhu W.Stabilization of perovskite lattice and suppression of Sn²⁺/Sn⁴⁺ oxidation via formamidine acetate for high efficiency tin perovskite solar cells.Adv Funct Mater2023;33:2215041

[48] Geng S,Shen N.Revealing collaborative effects of binary additives on regulating precursor crystallization toward highly efficient perovskite solar cells.Angew Chem Int Ed2025;64:e202424910 PMCID:PMC12105713

[49] Xie L,Li J.A deformable additive on defects passivation and phase segregation inhibition enables the efficiency of inverted perovskite solar cells over 24%.Adv Mater2023;35:2302752

[50] Chen J,Li Y.Spatially isomeric fulleropyrrolidines enable controlled stacking of perovskite colloids for high-performance tin-based perovskite solar cells.Angew Chem Int Ed2025;64:e202420150

[51] Shen X,Holzhey P.Chloride‐based additive engineering for efficient and stable wide-bandgap perovskite solar cells.Adv Mater2023;35:2211742

[52] Tong G,Ono LK.Scalable fabrication of >90 cm² perovskite solar modules with >1000 h operational stability based on the intermediate phase strategy.Adv Energy Mater2021;11:2003712

[53] Xu C,Li Z.Fast solidification and slow growth strategy for high-performance quasi‐2D perovskite solar cells.Adv Energy Mater2023;13:2300168

[54] Zhao X,Wang M.Regulation of buried interface through the rapid removal of PbI₂·DMSO complex for enhancing light stability of perovskite solar cells.ACS Energy Lett2024;9:2659-69

[55] Tong G,Bu T.Holistic strategies lead to enhanced efficiency and stability of hybrid chemical vapor deposition based perovskite solar cells and modules.Adv Energy Mater2023;13:2300153

[56] Li J,Shargaieva O.20.8% slot-die coated MAPbI₃ perovskite solar cells by optimal DMSO‐content and age of 2‐ME based precursor inks.Adv Energy Mater2021;11:2003460

[57] Zhu Y,Sui X.Intermediate‐phase homogenization through intermolecular interactions toward reproducible fabrication of perovskite solar cells.Adv Energy Mater2025;15:2500536

[58] Pu X,He X.Synergistic crystallization kinetics modulation and deep/shallow level defect passivation via an organometallic cobaltocenium salt toward high-performance inverted perovskite solar cells.Adv Energy Mater2024;14:2303972

[59] Liu Z,Qi Y.Additives in metal halide perovskite films and their applications in solar cells.J Energy Chem2020;46:215-28

[60] Xu N,Shen Z.Point defects in metal halide perovskites.Nat Rev Phys2025;7:554-64

[61] Ma J,Li P,Zhang Y.Crystallization kinetics modulation and defect suppression of all-inorganic CsPbX₃ perovskite films.Energy Environ Sci2022;15:413-38

[62] Shen X,Yu Z.Passivation strategies for mitigating defect challenges in halide perovskite light-emitting diodes.Joule2023;7:272-308

[63] Isikgor FH,T .Merino LV, De Bastiani M, Mcculloch I, De Wolf S. Molecular engineering of contact interfaces for high-performance perovskite solar cells.Nat Rev Mater2022;8:89-108

[64] Li B,Zhang T.Silicon nitride nanocomposites at the buried interface for stable perovskite solar cells.Nat Photonics2026;20:280-6

[65] Zhang H,Zakeeruddin SM,Grätzel M.Tailoring passivators for highly efficient and stable perovskite solar cells.Nat Rev Chem2023;7:632-52

[66] Park J.Modeling grain boundaries in polycrystalline halide perovskite solar cells.Annu Rev Condens Matter Phys2021;12:95-109

[67] Su G,Dong Y.Crystallization regulation and defect passivation for efficient inverted wide-bandgap perovskite solar cells with over 21% efficiency.Adv Energy Mater2023;14:2303344

[68] Gu H,Xia J.Nanoscale phase management of the 2D/3D heterostructure toward efficient perovskite solar cells.Sci Bull2024;69:2853-61

[69] Zhang H,Xiang W.Tailored cysteine-derived molecular structures toward efficient and stable inorganic perovskite solar cells.Adv Mater2023;35:2301140

[70] Rana PJS,Koh TM.Molecular locking with all-organic surface modifiers enables stable and efficient slot-die-coated methyl-ammonium-free perovskite solar modules.Adv Mater2023;35:2210176

[71] Zheng L,Fang Z.Reducing the surface reactivity of alkyl ammonium passivation molecules enables highly efficient perovskite solar cells.Adv Energy Mater2023;13:2301066

[72] Qu S,Huang H.Unveiling the mutual promotion mechanism of adjacent vacancy defects enables high-performance perovskite solar cells.Adv Mater2025;37:2508643

[73] Yao Z,Zhao W.Enhanced efficiency of inorganic CsPbI_3-xBr_x perovskite solar cell via self-regulation of antisite defects.Adv Energy Mater2021;11:2100403

[74] Liu B,Li R.Stabilizing top interface by molecular locking strategy with polydentate chelating biomaterials toward efficient and stable perovskite solar cells in ambient air.Adv Mater2024;36:2312679

[75] Li M,Fu J.Molecularly tailored perovskite/poly(3-hexylthiophene) interfaces for high-performance solar cells.Energy Environ Sci2024;17:5513-20

[76] Chen G,Wang S.Dicyandiamide-driven tailoring of the n-value distribution and interface dynamics for high-performance ACI 2D perovskite solar cells.Nano Micro Lett2025;17:305 PMCID:PMC12185858

[77] Wu Y,Chen Y,Peng Q.Stable perovskite solar cells with 25.17% efficiency enabled by improving crystallization and passivating defects synergistically.Energy Environ Sci2022;15:4700-9

[78] Guan H,Zeng G.Efficient 1.77 eV-bandgap perovskite and all-perovskite tandem solar cells enabled by long-alkyl phosphonic acid.Energy Environ Sci2024;17:8219-27

[79] Stone KH,Pool VL.Transformation from crystalline precursor to perovskite in PbCl₂-derived MAPbI₃.Nat Commun2018;9:3458 PMCID:PMC6110813

[80] Kim M,Lee TK.Methylammonium chloride induces intermediate phase stabilization for efficient perovskite solar cells.Joule2019;3:2179-92

[81] Lim J,Davies-jones J.Benign methylformamidinium byproduct induced by cation heterogeneity inhibits local formation of δ-phase perovskites.Energy Environ Sci2024;17:9134-43

[82] Ma Y,Liu Y.Alleviation of precursor degradation induced by DMF/DMSO mixture for enhanced performance of perovskite solar cells.Angew Chem Int Ed2025;64:e202504253

[83] Yang T,Lu J.One-stone-for-two-birds strategy to attain beyond 25% perovskite solar cells.Nat Commun2023;14:839 PMCID:PMC9932071

[84] Su Y,Zhang Z.Chemical inhibition of light-induced decomposition by hindered amine for efficient and stable perovskite solar cells.eScience2026;6:100451

[85] Zhang N,Wang C.Host-guest complexation strategy for passivating Pb-dimer related defects in perovskite photovoltaics.Adv Funct Mater2023;33:2300830

[86] Ahmed R,Chen Z,Ren X.Ligand assisted hydrogen bonding: a game-changer in lead passivation and stability in perovskite solar cells.Angew Chem Int Ed2024;137:e202418763

[87] Wang Y,Xiang X.Symmetric polar molecule optimized buried interface for stable flexible perovskite solar cells.ACS Sustain Chem Eng2024;12:18265-75

[88] Wang K,Lin C,Yu H.Constructing stable perovskite with small molecule bridge interface passivation.Adv Energy Mater2025;15:2405571

[89] Tong X,Xie L.Regulating spatial charge distribution of multisite passivating additives enables stable perovskite solar cells.Adv Funct Mater2025;35:e11458

[90] Xu T,Ru X.Enhancing stability and efficiency of inverted inorganic perovskite solar cells with in-situ interfacial cross-linked modifier.Adv Mater2024;36:2312237

[91] Cao S,Zheng T.Hybrid self-assembled molecular interlayers for efficient and stable inverted perovskite solar cells.Adv Energy Mater2025;15:2405367

[92] Wei H,Yang Y.Dihydrazide-mediated crystal engineering and precursor anti-aging for efficient and stable perovskite solar cells and modules.Adv Funct Mater2025;36:e16987

[93] Liu C,Pu Y.3D polydentate complexing agents for passivating defects and modulating crystallinity for high-performance perovskite solar cells.Adv Funct Mater2023;33:2212577

[94] Cheng M,Zhang D.Tailoring buried interface and minimizing energy loss enable efficient narrow and wide bandgap inverted perovskite solar cells by aluminum glycinate based organometallic molecule.Adv Mater2025;37:2419413

[95] Xie Z,Cheng M.High-efficiency perovskite solar cells enabled by guanylation reaction for removing MACl residual and in-situ forming 2D perovskite.Angew Chem Int Ed2025;64:e202419070

[96] Xie H,Chen Z.Decoupling the effects of defects on efficiency and stability through phosphonates in stable halide perovskite solar cells.Joule2021;5:1246-66

[97] Liu Y,Ji S.Thiourea derivative induced crystallization for enhanced efficiency and stability of perovskite solar cells over 25%.J Energy Chem2025;108:109-17

[98] Wang X,Chen Y,Zhao Y.Efficient and stable CsPbI₃ inorganic perovskite photovoltaics enabled by crystal secondary growth.Adv Mater2021;33:2103688

[99] Pasha A,George JK.Cationic and anionic vacancy healing for suppressed halide exchange and phase segregation in perovskite solar cells.ACS Energy Lett2023;8:3081-7

[100] Cheng H,Zhuang J.KBF₄ additive for alleviating microstrain, improving crystallinity, and passivating defects in inverted perovskite solar cells.Adv Funct Mater2022;32:2204880

[101] Zhu J,Zhang W.Defect‐dependent crystal plane control on inorganic CsPbBr₃ film by selectively anchoring (pseudo-) halide anions for 1.650 V voltage perovskite solar cells.Adv Funct Mater2022;32:2206838

[102] Zhao W,Su J.Synchronous passivation of defects with low formation energies via terdentate anchoring enabling high performance perovskite solar cells with efficiency over 24%.Adv Funct Mater2022;32:2200534

[103] Zhuang J,Kang B.Rapid surface reconstruction in air-processed perovskite solar cells by blade coating.Adv Mater2023;36:2309869

[104] Qiao X,Yan D.Multi‐point collaborative passivation of surface defects for efficient and stable perovskite solar cells.Adv Funct Mater2024;34:2409852

[105] Park N.Scalable fabrication and coating methods for perovskite solar cells and solar modules.Nat Rev Mater2020;5:333-50

[106] Liu J,Wang K.Evolutionary manufacturing approaches for advancing flexible perovskite solar cells.Joule2024;8:944-69

[107] Li C,Park H.Anchoring ligand engineering enables highly stable MA-free perovskite solar cells with a minimal V_OC deficit of 0.32 V.Energy Environ Sci2025;18:7660-8

[108] Zhou W,Wan S.A universal strategy for defects and interface management enables highly efficient and stable inverted perovskite solar cells.Energy Environ Sci2025;18:3828-38

[109] Song Z,Gao Y.Buried and bulk synergistic engineering enables high-performance inverted 2D/3D perovskite solar cells.Energy Environ Sci2025;18:3740-9

[110] Kosar S,Doherty TAS.Unraveling the varied nature and roles of defects in hybrid halide perovskites with time-resolved photoemission electron microscopy.Energy Environ Sci2021;14:6320-8 PMCID:PMC8658252

[111] Ansari F,Pfeifer L.Dopamine dopes the performance of perovskite solar cells.Adv Mater2025;37:2501075

[112] Yang H,Ren X.Bifunctional passivation by lewis-base molecules for efficient printable mesoscopic perovskite solar cells.J Energy Chem2024;96:177-84

[113] Xiao G,Yang S,Tang Y.Cerium oxide nanoparticle as interfacial modifier for efficient and UV-stable perovskite solar cells.Chem Eng J2023;462:142047

[114] Fahim M,Daoud WA.Cascade bridge interfacial design for stable and sustainable flexible perovskite solar cells.SusMat2025;5:e70016

[115] Luo Z,Zeng L.Albendazole passivation in inverted wide‐bandgap perovskite solar cells toward efficient perovskite/CuInGaSe₂ tandem photovoltaics.Adv Mater2025;37:e05597

[116] Chen J,Wang T.Determining the bonding-degradation trade-off at heterointerfaces for increased efficiency and stability of perovskite solar cells.Nat Energy2025;10:181-90

[117] Liu S,Xiao W.Buried interface molecular hybrid for inverted perovskite solar cells.Nature2024;632:536-42

[118] Gao M,Wang C.Multifunctional buried molecule-bridge for high-performance inverted perovskite solar cells.Adv Mater2025;38:e14273

[119] Li L,Yuan F.Buried interface chelating molecular bridge strategy enables highly efficient and stable inverted perovskite solar cells.Adv Mater2025;38:e18406

[120] Park B,Kulbak M.Understanding how excess lead iodide precursor improves halide perovskite solar cell performance.Nat Commun2018;9:3301 PMCID:PMC6098034

[121] Wang H,Yang Z.Ligand‐modulated excess PbI₂ nanosheets for highly efficient and stable perovskite solar cells.Adv Mater2020;32:2000865

[122] Liang J,Jia Y.Turning waste into treasure: pretreatment strategy for promoting secondary grain growth by reusing excess lead iodide in perovskite solar cells.Adv Mater2025;37:2508211

[123] Gao Y,Sun D.Elimination of unstable residual lead iodide near the buried interface for the stability improvement of perovskite solar cells.Energy Environ Sci2023;16:2295-303

[124] Wang KL,Lou YH.Aniline sulfonic acid induced uniform perovskite film for large-scale photovoltaics.Adv Energy Mater2023;13:2203471

[125] Holovský J,Landová L.Lead halide residue as a source of light-induced reversible defects in hybrid perovskite layers and solar cells.ACS Energy Lett2019;4:3011-7

[126] Fu S,Chen H.On-demand formation of Lewis bases for efficient and stable perovskite solar cells.Nat Nanotechnol2025;20:772-8

[127] Zhao Y,Qu Z.Inactive (PbI₂)₂ RbCl stabilizes perovskite films for efficient solar cells.Science2022;377:531-4

[128] Zhang Z,Wang C.Green-antisolvent-regulated distribution of p-type self-doping enables tin perovskite solar cells with an efficiency of over 14%.Energy Environ Sci2023;16:3430-40

[129] Xu J,Grater L.Anion optimization for bifunctional surface passivation in perovskite solar cells.Nat Mater2023;22:1507-14

[130] Azam M,Wan Z.Dual functionality of charge extraction and interface passivation by self-assembled monolayers in perovskite solar cells.Energy Environ Sci2024;17:6974-7016

[131] Pu Y,Zhou Y.Machine learning co-pilot for screening of organic molecular additives for perovskite solar cells.arXiv2024;2412.14109

[132] Xiong S,Dong W.Additive-induced synergies of defect passivation and energetic modification toward highly efficient perovskite solar cells.Adv Energy Mater2021;11:2101394

[133] Hu F,Teng TY.Constructing charge bridge path for high-performance tin perovskite photovoltaics.Adv Energy Mater2024;14:2302926

[134] Li D,Ma R.Surface regulation with polymerized small molecular acceptor towards efficient inverted perovskite solar cells.Adv Energy Mater2023;13:2204247

[135] Azmi R,Bristow H.Moisture‐resilient perovskite solar cells for enhanced stability.Adv Mater2023;36:2211317

[136] Zhang X,Li Z.Buried hole-selective interface engineering for high-efficiency tin-lead perovskite solar cells with enhanced interfacial chemical stability.Sci Bull2025;70:556-62

[137] Sharma B,Afroz MA.Enhancing light utilization efficiency of semi-transparent perovskite solar cells via tailored interfacial engineering.Adv Energy Mater2024;14:2402473

[138] Zhu H,Lintangpradipto MN.Long-term operating stability in perovskite photovoltaics.Nat Rev Mater2023;8:569-86

[139] Degani M,Pica G.Compositional gradient of mixed halide 2D perovskite interface boosts outdoor stability of highly efficient perovskite solar cells.Adv Energy Mater2024;15:2404469

[140] Kim H,Yoon GW.Modulating molecular interaction of zwitterion toward rational interface engineering of perovskite solar cells.Adv Energy Mater2024;14:2401263

[141] Kim SG,De Monfreid T,Bui TT.Capturing mobile lithium ions in a molecular hole transporter enhances the thermal stability of perovskite solar cells.Adv Mater2021;33:2007431

[142] Qin Z,Wang X.Zwitterion‐functionalized SnO₂ substrate induced sequential deposition of black-phase FAPbI₃ with rearranged PbI₂ residue.Adv Mater2022;34:2203143

[143] Yuan Y,Hong R,Kirchartz T.Quantifying efficiency limitations in all‐inorganic halide perovskite solar cells.Adv Mater2022;34:2108132

[144] Tian J,Yao Q,Brabec CJ.Inorganic halide perovskite solar cells: progress and challenges.Adv Energy Mater2020;10:2000183

[145] Liu T,Qin M.Modifying surface termination of CsPbI₃ grain boundaries by 2D perovskite layer for efficient and stable photovoltaics.Adv Funct Mater2021;31:2009515

[146] Yu B,Tan S.Efficient (>20 %) and stable all-inorganic cesium lead triiodide solar cell enabled by thiocyanate molten salts.Angew Chem Int Ed2021;60:13436-43

[147] Wang P,Mao Y.Organic ligands armored ZnO enhances efficiency and stability of CsPbI₂Br perovskite solar cells.Adv Sci2020;7:2000421 PMCID:PMC7610334

[148] Niu T,Zhang Y.D-A-π-A-D-type dopant-free hole transport material for low-cost, efficient, and stable perovskite solar cells.Joule2021;5:249-69

[149] Zhang W,Li J.Organic dye passivation for high-performance all-inorganic CsPbI_1.5Br_1.5 perovskite solar cells with efficiency over 14%.Adv Energy Mater2020;11:2003585

[150] Wang B,Dai Q.Robust molecular dipole-enabled defect passivation and control of energy‐level alignment for high-efficiency perovskite solar cells.Angew Chem Int Ed2021;60:17664-70

[151] Sung SJ,Kim G.Molecular engineering for function-tailored interface modifier in high-performance perovskite solar cells.Adv Energy Mater2022;12:2200758

[152] Liu S,Lei X.Stable surface contact with tailored alkylamine pyridine derivatives for high-performance inverted perovskite solar cells.Adv Mater2024;37:2415100

[153] Yang Q,Yu S.Hydroxylated non-fullerene acceptor for highly efficient inverted perovskite solar cells.Energy Environ Sci2021;14:6536-45

[154] Guan H,Fu S.Regulating crystal orientation via ligand anchoring enables efficient wide-bandgap perovskite solar cells and tandems.Adv Mater2023;36:2307987

[155] Liu D,Wang X.Enhanced quasi-fermi level splitting of perovskite solar cells by universal dual-functional polymer.Adv Mater2023;36:2310962

[156] Dong Y,Min G.Dopant-induced interactions in spiro-OMeTAD: advancing hole transport for perovskite solar cells.Mater Sci Eng R Rep2025;162:100875

[157] Shen L,Jiang K.Ultrathin polymer membrane for improved hole extraction and ion blocking in perovskite solar cells.Nat Commun2024;15:10908 PMCID:PMC11686177

[158] Cai Y,Chen C.Machine learning prediction of small molecule passivators and their impacts on the passivation and photocatalytic performance of organic-inorganic hybrid perovskite interfaces.Energy Mater2025;5:500043

[159] Liu J,Wang P.Synergistic machine learning and DFT screening strategy: accelerating discovery of efficient perovskite passivators.J Energy Chem2026;112:56-63

[160] Lyu Y,Zhang Y.Fingerprinting organic molecules for the inverse design of two-dimensional hybrid perovskites with target energetics.Sci Adv2026;12:eaeb4144 PMCID:PMC13089347

[161] Odabaşı Ç.Performance analysis of perovskite solar cells in 2013-2018 using machine-learning tools.Nano Energy2019;56:770-91

[162] Yang A,Zhang J.Enhancing power conversion efficiency of perovskite solar cells through machine learning guided experimental strategies.Adv Funct Mater2024;35:2410419

[163] Liu T,Ji K.Disentangling environmental effects on perovskite solar cell performance via interpretable machine learning.ACS Energy Lett2026;11:1609-17

[164] Liao JM,Lee HW.Advanced high-throughput rational design of porphyrin-sensitized solar cells using interpretable machine learning.Adv Sci2024;11:2407235 PMCID:PMC11578383

[165] Pu Y,Zhou Y.Data‐driven molecular encoding for efficient screening of organic additives in perovskite solar cells.Adv Funct Mater2025;36:e06672

[166] Sanimu SN,Kandel J.Machine learning-assisted fabrication of PCBM‐perovskite solar cells with nanopatterned TiO₂ layer.Energy Environ Mater2023;7:e12676

[167] Jiang S,Li F.Machine learning (ML)‐assisted optimization doping of KI in MAPbI₃ solar cells.Rare Metals2020;40:1698-707

[168] Miftahullatif EB,Low AKY.Machine-learning-driven in-device optimization of all-printed perovskite solar cells.ACS Energy Lett2025;10:3952-61

[169] Lou Q,Nie Z.Prediction and fine screening of small molecular passivation materials for high-efficiency perovskite solar cells via an enhanced machine learning workflow.Adv Funct Mater2025;35:e11549

[170] Zhang J,Le Corre VM,Zhao Y.Advancing perovskite photovoltaic technology through machine learning‐driven automation.InfoMat2025;7:e70005

[171] Tao Q,Li M.Machine learning for perovskite materials design and discovery.NPJ Comput Mater2021;7:23

[172] Zhang J,Wu J.Autonomous optimization of air‐processed perovskite solar cell in a multidimensional parameter space.Adv Energy Mater2025;15:2404957

[173] Liu Y,Liang J,Xiang P.Machine learning for perovskite solar cells and component materials: key technologies and prospects.Adv Funct Mater2023;33:2214271