Grain boundary sliding and distortion on a nanosecond timescale induce trap states in CsPbBr3: ab initio investigation with machine learning force field

Dongyu Liu, Yifan Wu, Andrey S. Vasenko and Oleg V. Prezhdo

Nanoscale, 2023, 15, 285
DOI: 10.1039/D2NR05918E

Low-energy pathways lead to self-healing defects in CsPbBr3

Kumar Miskin, Yi Cao, Madaline Marland, Farhan Shaikh, David T. Moore, John A. Marohn and Paulette Clancy

Phys. Chem. Chem. Phys., 2025, 27, 15446
DOI: 10.1039/D5CP01641J

The edge of halide perovskites: surfaces and interfaces drive solar efficiency and stability

Diana K. LaFollette, Kunal Datta, Juan Tirado, Michel De Keersmaecker, Erin L. Ratcliff and Juan-Pablo Correa-Baena

Chem. Soc. Rev., 2026
DOI: 10.1039/D5CS00636H

Drift-diffusion modeling of perovskite solar cells: past and future possibilities

Ajay Singh and Alessio Gagliardi

EES Sol., 2025, 1, 694
DOI: 10.1039/D5EL00040H

Rationally tailored passivator with multisite surface-anchors for suppressing ion migration toward air-stable perovskite solar cells

Dandan Luo, Dingyu Xia, Fei Wang, Chong Jia, Qiang Zhao, Xinhua Li and Yiqing Chen

Dalton Trans., 2025, 54, 8800
DOI: 10.1039/D5DT00352K

Point defects at grain boundaries can create structural instabilities and persistent deep traps in metal halide perovskites

Yifan Wu, Dongyu Liu, Weibin Chu, Bipeng Wang, Andrey S. Vasenko and Oleg V. Prezhdo

Nanoscale, 2025, 17, 2224
DOI: 10.1039/D4NR03424D

A universal ligand for lead coordination and tailored crystal growth in perovskite solar cells

Bowen Yang, Jiajia Suo, Dmitry Bogachuk, Waldemar Kaiser, Clemens Baretzky, Oussama Er-Raji, Georgios Loukeris, Asma A. Alothman, Edoardo Mosconi, Markus Kohlstädt, Uli Würfel, Filippo De Angelis and Anders Hagfeldt

Energy Environ. Sci., 2024, 17, 1549
DOI: 10.1039/D3EE02344C

Resolving ionic spectra of lead-halide perovskites to the nanometer

Lukas D. Ćavar, Emilia R. Schütz, Yenal Yalçinkaya, Constantin Bach, Carsten Deibel, Lukas Schmidt-Mende and Stefan A. L. Weber

Nanoscale, 2026
DOI: 10.1039/D5NR04126K

Pioneering non-thermal plasma as a defect passivator: a new Frontier in ambient metal halide perovskite synthesis

Milad Mahiny, Hossein Lotfi, Maryam Beigmohammadi, Mehdi Pooriraj, Maryam Heydari, Alireza Shirzad, Hamidreza Mahfouzi, Mohammad Khaja Nazeeruddin, Abd. Rashid Bin Mohd Yusoff and Hossein Movla

Mater. Horiz., 2025, 12, 1826
DOI: 10.1039/D4MH01430H

Recent advances in stability enhancement of metal halide perovskite light-emitting diodes

Beichen Yuan, Hong Zhong, Qingsong Shan, Tianjun Hu, Xiuting Wu, Xiaoyue Cai, Mengjin Huang and Haibo Zeng

Chem. Commun., 2025, 61, 19372
DOI: 10.1039/D5CC05017K

Origin of the absorption edge fine structure in Pb-based organic–inorganic 1D perovskites

Vyacheslav N. Kuznetsov, Yuri V. Chizhov, Nadezhda I. Glazkova, Ruslan V. Mikhaylov, Vladimir K. Ryabchuk, Alexei V. Emeline and Nick Serpone

Phys. Chem. Chem. Phys., 2025, 27, 13534
DOI: 10.1039/D5CP00135H

Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics

Yifan Wu, Weibin Chu, Bipeng Wang and Oleg V. Prezhdo

J. Am. Chem. Soc., 2025, 147, 5449
DOI: 10.1021/jacs.4c18223

Point defects in metal halide perovskites

Nuo Xu, Xinrui Qi, Zhenqiang Shen, Lianghe Hu, Jun Lv, Yufei Zhong, Bing Wang and Zhigang Zou

Nat Rev Phys, 2025, 7, 554
DOI: 10.1038/s42254-025-00861-1

In‐Situ Polymerization Strategies for Flexible Perovskite Solar Cells: Mechanisms and Prospects

Hao Wang and Xin Li

Adv Materials Technologies, 2025, 10
DOI: 10.1002/admt.202401606

MnBr2-Doped CsPbBr3 Nanocrystal Passivation Layer for High-Efficiency and Stable Perovskite Solar Cells

Weiye Wang, Chenyuan Shang, Xiaolong Li, Cuncun Wu and Yangyang Zhang

Coatings, 2026, 16, 322
DOI: 10.3390/coatings16030322

Ruddlesden–Popper Perovskite Nanocrystals as Interface Modification Layer for Efficient Perovskite Solar Cells

Biao Wang, Fangzhou Liu, Fanxiu Feng, Xian Zhang, Yuchao Liang, Weiye Wang, Huichao Guo, Yan Guan, Yangyang Zhang, Cuncun Wu and Shijian Zheng

Nano Lett., 2024, 24, 4512
DOI: 10.1021/acs.nanolett.4c00459

Effects of Metal Phthalocyanine and Naphthalocyanine on Perovskite Solar Cells

Atsushi Suzuki, Naoki Ohashi, Takeo Oku, Tomoharu Tachikawa, Tomoya Hasegawa and Sakiko Fukunishi

J. Electron. Mater., 2024, 53, 6049
DOI: 10.1007/s11664-024-11324-1

Advanced modeling and impedance spectroscopy analysis of a high performance perovskite solar cell based on Ag₂MgSnS₄ photoactive absorber

George G. Njema, Abderrahmane Elmelouky, Nicholas Rono, Edson L. Meyer and Joshua K. Kibet

Materials Research Bulletin, 2025, 190, 113488
DOI: 10.1016/j.materresbull.2025.113488

A review on computational modeling of instability and degradation issues of halide perovskite photovoltaic materials

Pranjul Bhatt, Ayush Kumar Pandey, Ashutosh Rajput, Kshitij Kumar Sharma, Abdul Moyez and Abhishek Tewari

WIREs Comput Mol Sci, 2023, 13
DOI: 10.1002/wcms.1677

Defect Passivation Strategies in Halide Perovskite Solar Cells and LEDs

Siddharth Singh, Arghya Sen, S. L. Aneesha, Woo Hyeon Jeong, Arup Ghorai, Junzhi Ye, Takuya Okamoto, Deepika Gaur, Subarna Samanta, Chun-Yun Wang, Sergio Gómez-Graña, Michael Saliba, Vishal Govind Rao, Pratik Sen, Robert L. Z. Hoye, Vasudevanpillai Biju and Lakshminarayana Polavarapu

ACS Energy Lett., 2026
DOI: 10.1021/acsenergylett.5c04238

Mechanical and Electrical Comparative Studies of Widely Utilized Solar Perovskite Thin Films via Scanning Probe Microscopy

Pimsuda Pansa-Ngat, Sirawit Kamnoedmanee, Nutthakan Semapet, Kitiphat Sinthiptharakoon, Cheewita Suwanchawalit, Supavidh Burimart, Chaowaphat Seriwattanachai, Ko Ko Shin Thant and Pongsakorn Kanjanaboos

ACS Appl. Energy Mater., 2024, 7, 3234
DOI: 10.1021/acsaem.3c03236

Recent advances in halide perovskite material classes for field-effect transistors

Hyojung Kim

Journal of Science: Advanced Materials and Devices, 2025, 10, 101000
DOI: 10.1016/j.jsamd.2025.101000

Advances of Perovskite Solar Cells: Interface Engineering to Achieve High Photovoltage Performance

Tsutomu MIYASAKA, Sota AMAMIYA, Nao SAITO and Masashi IKEGAMI

Electrochemistry, 2025, 93, 094002
DOI: 10.5796/electrochemistry.25-72102

Suppressing Halide Segregation in Wide‐Bandgap Perovskite Absorbers by Transamination of Formamidinium

Georgios Loukeris, Clemens Baretzky, Dmitry Bogachuk, Audrey Elizabeth Gillen, Bowen Yang, Jiajia Suo, Waldemar Kaiser, Edoardo Mosconi, Filippo De Angelis, Gerrit Boschloo, Andreas Walter Bett, Uli Würfel and Markus Kohlstädt

ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202500022

Ionic Liquid Additives for Efficient and Durable Two-Step Perovskite Photovoltaic Devices

Fei Wang, Yonggui Sun, Taomiao Wang, Guo Yang, Qiannan Li, Yongjun Li, Haoran Lin, Xuejuan Wan, Gang Li and Hanlin Hu

Crystals, 2023, 13, 1370
DOI: 10.3390/cryst13091370

Ion Migration at Metal Halide Perovskite Grain Boundaries Elucidated with a Machine Learning Force Field

Mikhail R. Samatov, Dongyu Liu, Long Zhao, Elena A. Kazakova, Dmitrii A. Abrameshin, Abinash Das, Andrey S. Vasenko and Oleg V. Prezhdo

J. Phys. Chem. Lett., 2024, 15, 12362
DOI: 10.1021/acs.jpclett.4c03332

Microregion Characterization of Grain Boundary Defects and Electron Capture of CsPbI2Br Perovskite

Linkai Yu, Le Zhang, Chuwu Xing, Jing Yang, Shuai Huang, Qinghui Bao, Duofa Wang and Tianjin Zhang

Energy Tech, 2024, 12
DOI: 10.1002/ente.202300907

Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field

Dongyu Liu, Yifan Wu, Mikhail R. Samatov, Andrey S. Vasenko, Evgueni V. Chulkov and Oleg V. Prezhdo

Chem. Mater., 2024, 36, 2898
DOI: 10.1021/acs.chemmater.3c03261

Imaging Locally Inhomogeneous Properties of Metal Halide Perovskites

Sofiia Kosar and Stefaan De Wolf

Advanced Materials, 2024, 36
DOI: 10.1002/adma.202406886

Perovskite Field-Effect Transistor Memory Employing a Large Grain Sized α-Phase Formamidinium Lead Triiodide

Donghyeok Kim, Young Ran Park, Chanhyeok Kim, Seungguan Lee, Hanul Min and Gunuk Wang

ACS Appl. Electron. Mater., 2024, 6, 6561
DOI: 10.1021/acsaelm.4c01022

Modulation of point defect properties near surfaces in metal halide perovskites

Bilal Ahmad, Md Salman Rabbi Limon and Zeeshan Ahmad

Phys. Rev. Materials, 2024, 8
DOI: 10.1103/PhysRevMaterials.8.125402

Electronic structures and molecular dynamics of gadolinium-doped FAPbI3 perovskite crystals

Atsushi Suzuki and Takeo Oku

Jpn. J. Appl. Phys., 2023, 62, SK1006
DOI: 10.35848/1347-4065/acbec0

Kinetic Process with Anti-Frenkel Disorder in a CsPbI3 Perovskite

Taoyuze Lv, Yuhang Liang, Fang Zeng, Feng Li, Xudong Yang, Jun Huang and Rongkun Zheng

J. Phys. Chem. Lett., 2024, 15, 2929
DOI: 10.1021/acs.jpclett.3c03473

Anharmonic Motion-Induced Self-Passivation of Hydrogen Defects in Hybrid Organic–Inorganic Perovskites: Ab Initio Quantum Dynamics

Xuesong Tian, Andrey S. Vasenko, Evgueni V. Chulkov and Run Long

J. Phys. Chem. Lett., 2025, 16, 10466
DOI: 10.1021/acs.jpclett.5c02546

Advances in additive engineering for stable and efficient light-absorbing layers of CsPbI3 perovskite solar cells

Jinjie Zhou, Yaofang Zhang, Yuchen Lei, Yuxuan Wang, Yangfan Zhao, Fei Ding, Yu Yan, Nanping Deng, Jian Ni and Weiming Kang

Materials Today Chemistry, 2026, 51, 103263
DOI: 10.1016/j.mtchem.2025.103263

Scanning Probe Microscopy of Halide Perovskite Solar Cells

Minwoo Lee, Lei Wang, Dawei Zhang, Jiangyu Li, Jincheol Kim, Jae Sung Yun and Jan Seidel

Advanced Materials, 2024, 36
DOI: 10.1002/adma.202407291

Improving the stability of perovskite precursor solution by using additives

Dilek Cirak and Burak Gultekin

J Mater Sci: Mater Electron, 2025, 36
DOI: 10.1007/s10854-025-15865-x

Identification the Role of Grain Boundaries in Polycrystalline Photovoltaics via Advanced Atomic Force Microscope

Liu Yang, Yanyan Wang, Xu Wang, Shareen Shafique, Fei Zheng, Like Huang, Xiaohui Liu, Jing Zhang, Yuejin Zhu, Chuanxiao Xiao and Ziyang Hu

Small, 2024, 20
DOI: 10.1002/smll.202304362

Lessons from copper indium gallium sulfo-selenide solar cells for progressing perovskite photovoltaics

Mirjana Dimitrievska, Edgardo Saucedo, Stefaan De Wolf, Billy J. Stanbery and Veronica Bermudez Benito

Nat Energy, 2026, 11, 176
DOI: 10.1038/s41560-025-01936-0

Plasma‐Driven Atomic‐Scale Tuning of Metal Halide Perovskite Surfaces: Rationale and Photovoltaic Application

Alberto Perrotta, Sara Covella, Francesca Russo, Fabio Palumbo, Antonella Milella, Vincenza Armenise, Francesco Fracassi, Aurora Rizzo, Silvia Colella, Waldemar Kaiser, Asma A. Alothman, Edoardo Mosconi, Filippo De Angelis and Andrea Listorti

Solar RRL, 2023, 7
DOI: 10.1002/solr.202300345

Unveiling Optical Degradation under Irradiation-Driven Structural Damage of α-CsPbI3 and α-CsPbBrI2 via Combined DFT and Monte Carlo

Yibo Wang, Feida Chen, Kun Yang, Daniu Han and Xiaobin Tang

J. Phys. Chem. A, 2025, 129, 4959
DOI: 10.1021/acs.jpca.5c01588

Optical, Electrical, Thermal, Stress, and Energy Yield Simulations Enhance the Performance and Stability of Perovskite Photovoltaics

Qi Henry Chen, Yuqi Zhang, Pengfei Huang, Qi Chen, Zhenhai Yang and Yan Jiang

Advanced Materials, 2026, 38
DOI: 10.1002/adma.202514184

Advances in Crystallization Regulation and Defect Suppression Strategies for All-inorganic CsPbX3 Perovskite Solar Sells

Jin Huang, Hao Wang, Chunliang Jia, Yizhe Tang, Husheng Yang, Chunyang Chen, Kaiyuan Gou, Yufan Zhou, Dan Zhang and Shengzhong Liu

Progress in Materials Science, 2024, 141, 101223
DOI: 10.1016/j.pmatsci.2023.101223

Atomistic Mechanism of Perovskite Grain Boundary Healing by Halide Doping: Machine Learning and Ab Initio Analyses

Yifan Wu, Bipeng Wang, David Casanova and Oleg V. Prezhdo

Chem. Mater., 2025, 37, 5387
DOI: 10.1021/acs.chemmater.5c01353

Compression-Induced Lattice Tilting Quenches Ion Migration at Metal Halide Perovskite Grain Boundaries: A Machine Learning Molecular Dynamics Study

Mikhail R. Samatov, Dongyu Liu, Emir S. Amirov, Maria A. Bubnova, Andrey E. Abrameshin, Alexander S. Kramarenko, Pavel A. Troshin, Weibin Chu, Huanping Zhou, Oleg V. Prezhdo and Andrey S. Vasenko

J. Phys. Chem. Lett., 2025, 16, 13068
DOI: 10.1021/acs.jpclett.5c03637