First-principles calculations of the structural, energetic, electronic, optical, and photocatalytic properties of BaTaO2N low-index surfaces

Keyu Zhou, Yumeng Fo and Xin Zhou

New J. Chem., 2022, 46, 11540
DOI: 10.1039/D2NJ01191C

Halide perovskite for enhancing photocatalytic efficiency: basic characteristics, nanostructure engineering and applications

Yuxin Zhang, Zhihao Yu, Ming Zhang, Runyu Liu, Jian Xiong, Yina Qiao and Xuebin Lu

J. Mater. Chem. A, 2024, 12, 19757
DOI: 10.1039/D4TA02404D

Surface modification of LaFeO3 by Co-Pi electrochemical deposition as an efficient photoanode under visible light

Q. Peng, J. Wang, Y. W. Wen, B. Shan and R. Chen

RSC Adv., 2016, 6, 26192
DOI: 10.1039/C6RA01810F

Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

Korina Kuhar, Andrea Crovetto, Mohnish Pandey, Kristian S. Thygesen, Brian Seger, Peter C. K. Vesborg, Ole Hansen, Ib Chorkendorff and Karsten W. Jacobsen

Energy Environ. Sci., 2017, 10, 2579
DOI: 10.1039/C7EE02702H

Bandgap-adjustment and enhanced surface photovoltage in Y-substituted LaTaIVO2N

Cora Bubeck, Marc Widenmeyer, Alexandra T. De Denko, Gunther Richter, Mauro Coduri, Eduardo Salas Colera, Eberhard Goering, Hongbin Zhang, Songhak Yoon, Frank E. Osterloh and Anke Weidenkaff

J. Mater. Chem. A, 2020, 8, 11837
DOI: 10.1039/D0TA02136A

Hollow MoS2-supported MAPbI3composites for effective photocatalytic hydrogen evolution

Jiaqi He, Xiang Li, Tiantian Zhang, Qiulin Li, Yongbing Lou and Jinxi Chen

New J. Chem., 2022, 46, 18882
DOI: 10.1039/D2NJ03688F

Structure prediction of mixed-anion perovskites: systematic approach integrating octahedral tilting and anion ordering

Sanni Määttänen and Antti J. Karttunen

Dalton Trans., 2025, 54, 11315
DOI: 10.1039/D5DT01139F

Influence of intrinsic defects on the structure and dynamics of the mixed Pb–Sn perovskite: first-principles DFT and NAMD simulations

Qi Liu, Akang Li, Weibin Chu, Oleg V. Prezhdo and WanZhen Liang

J. Mater. Chem. A, 2022, 10, 234
DOI: 10.1039/D1TA09027E

Oxygen evolution reaction activity and underlying mechanism of perovskite electrocatalysts at different pH

Bae-Jung Kim, Emiliana Fabbri, Mario Borlaf, Daniel F. Abbott, Ivano E. Castelli, Maarten Nachtegaal, Thomas Graule and Thomas J. Schmidt

Mater. Adv., 2021, 2, 345
DOI: 10.1039/D0MA00661K

Structural chemistry of the n = 3 Dion–Jacobson phases: controlling polarity and band gap

Areesha Ali, Vanessa Cascos, Faith G. Pritchard, Jan R. R. Verlet, Nicole R. Sutherland, Jack Woolley, James Lloyd-Hughes, Maxim Avdeev, Andy Beeby, Stewart J. Clark and Emma E. McCabe

J. Mater. Chem. A, 2025, 13, 23073
DOI: 10.1039/D5TA02587G

Exploring lead free Rb2AlInX6 halide double perovskites for advanced energy harvesting applications

Syed Muhammad Kazim Abbas Naqvi, Sahar Abdalla, Kiran Akhtar, Aleesha Ali, Nuha Y. Elamin, Faheem Abbas, Abdul Munam Khan and Rasheed Ahmad Khera

RSC Adv., 2025, 15, 44116
DOI: 10.1039/D5RA06712J

Elucidating the Impact of Chalcogen Content on the Photovoltaic Properties of Oxychalcogenide Perovkskites: NaMO3−xQx (M=Nb, Ta; Q=S, Se, Te)

Heesoo Park, Fahhad H Alharbi, Stefano Sanvito, Nouar Tabet and Fedwa El‐Mellouhi

ChemPhysChem, 2018, 19, 703
DOI: 10.1002/cphc.201701206

Ambient Light-Activated Antibacterial Material: Manganese Vanadium Oxide (Mn2V2O7)

Jagriti Singh, Prajwal B. Hegde, Pramod Ravindra, Prosenjit Sen and Sushobhan Avasthi

ACS Appl. Bio Mater., 2021, 4, 6903
DOI: 10.1021/acsabm.1c00605

Unraveling the Role of Crystallization Dynamics on Luminescence Characteristics of Perovskite Light‐Emitting Diodes

Kong‐Chao Shen, Jing‐Kun Wang, Yang Shen, Yan‐Qing Li, Ming‐Lei Guo, Zhen‐Huang Su, Lin‐Yang Lu, Xiao‐Yi Cai, Li Chen, Fei Song, Xing‐Yu Gao, Jian‐Xin Tang and Nobuo Ueno

Laser & Photonics Reviews, 2021, 15
DOI: 10.1002/lpor.202100023

Electrical and Optical Properties of La1–xAxFe1–yByO3−δ Perovskite Films (with A = Sr and Ca, and B= Co, Ga, Ti): Toward Interlayers for Optoelectronic Applications

Pierre-Marie Geffroy, Sylvain Vedraine, Frédéric Dumas-Bouchiat, Sudip. K. Saha, Alexandre Gheno, Fabrice Rossignol, Pascal Marchet, Rémi Antony, Johann Bouclé and Bernard Ratier

J. Phys. Chem. C, 2016, 120, 28583
DOI: 10.1021/acs.jpcc.6b09083

Graph representational learning for bandgap prediction in varied perovskite crystals

Pravan Omprakash, Bharadwaj Manikandan, Ankit Sandeep, Romit Shrivastava, Viswesh P. and Devadas Bhat Panemangalore

Computational Materials Science, 2021, 196, 110530
DOI: 10.1016/j.commatsci.2021.110530

The Back Propagation Neural Network‐Based Fill Factor and Efficiency Prediction for Perovskite Solar Cells

Beibei Sun, Bin Wang and Da-Ren Hang

Advances in Condensed Matter Physics, 2025, 2025
DOI: 10.1155/acmp/6411189

Machine learning prediction of 2D perovskite photovoltaics and interaction with energetic ion implantation

Hong-Jian Feng and Ping Ma

Applied Physics Letters, 2021, 119
DOI: 10.1063/5.0072745

ThermoEPred-EL: Robust bandgap predictions of chalcogenides with diamond-like structure via feature cross-based stacked ensemble learning

Xiangmeng Wang, Yonglin Xu, Jiong Yang, Jianyue Ni, Wu Zhang and Wenhao Zhu

Computational Materials Science, 2019, 169, 109117
DOI: 10.1016/j.commatsci.2019.109117

Predicting Inorganic Photovoltaic Materials with Efficiencies >26% via Structure-Relevant Machine Learning and Density Functional Calculations

Hong-Jian Feng, Kan Wu and Zun-Yi Deng

Cell Reports Physical Science, 2020, 1, 100179
DOI: 10.1016/j.xcrp.2020.100179

Theoretical analysis of highly efficient triple cation mix halide perovskite solar cells

Amjad Ali, Khalid Riaz, Muhammad Zulfiqar, Saqib Arslan, Ismat H. Ali, Mohamed Abboud, Ahmed Ahmed Ibrahim and Khalid Mujasam Batoo

Opt. Mater. Express, 2025, 15, 1870
DOI: 10.1364/OME.562264

Negligible Bowing Effect of Bandgap and Lattice Constant in a Variety of Compositions using Large Tilt Distortion in a Cesium–Lead Mixed‐Halide System

Yujin Nam, Maengsuk Kim, Se‐Yun Kim, Jina Jung, Gunasekaran Rajendra Kumar, Joon‐Hyung Lee, Sangwook Lee, Chul‐Hong Park and Young‐Woo Heo

Advanced Optical Materials, 2023, 11
DOI: 10.1002/adom.202300682

Autonomous Design of Photoferroic Ruddlesden-Popper Perovskites for Water Splitting Devices

Alexandra Craft Ludvigsen, Zhenyun Lan and Ivano E. Castelli

Materials, 2022, 15, 309
DOI: 10.3390/ma15010309

Examining Compatible Electron Transport Layers for CsSnBr3‐Based Solar Cell to Boost Photovoltaic Stability and Efficiency

Amjad Ali, Muhammad Zulfiqar, N. Bano, I. Hussain and Sana Ullah Asif

Energy Tech, 2024
DOI: 10.1002/ente.202400632

Functional Role of Fe-Doping in Co-Based Perovskite Oxide Catalysts for Oxygen Evolution Reaction

Bae-Jung Kim, Emiliana Fabbri, Daniel F. Abbott, Xi Cheng, Adam H. Clark, Maarten Nachtegaal, Mario Borlaf, Ivano E. Castelli, Thomas Graule and Thomas J. Schmidt

J. Am. Chem. Soc., 2019, 141, 5231
DOI: 10.1021/jacs.8b12101

Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning

Andreas Leitherer, Angelo Ziletti and Luca M. Ghiringhelli

Nat Commun, 2021, 12
DOI: 10.1038/s41467-021-26511-5

Multi-fidelity machine learning models for accurate bandgap predictions of solids

G. Pilania, J.E. Gubernatis and T. Lookman

Computational Materials Science, 2017, 129, 156
DOI: 10.1016/j.commatsci.2016.12.004

Effect of mixed halide contents on structural, electronic, optical and elastic properties of CsSnI3−xBrx for solar cell applications: first-principles study

M Shakil, Arfan Akram, I Zeba, Riaz Ahmad, S S A Gillani and M Asghar Gadhi

Mater. Res. Express, 2020, 7, 025513
DOI: 10.1088/2053-1591/ab727d

Influence of Fe2O3 on the absorptivity of in situ synthesized solar high-temperature absorbing and storing integrated mullite-based ceramics

Xiaohong Xu, Yaqiang Shen, Zhenyu Zhang, Jianfeng Wu, Jiaqi Yu and Yang Zhou

Ceramics International, 2024, 50, 27339
DOI: 10.1016/j.ceramint.2024.05.031

Electrical and Optical Properties of CaTi1−yFeyO3−δ Perovskite Films as Interlayers for Optoelectronic Applications

Ceren Yildirim, Fabien Devoize, Pierre-Marie Geffroy, Frédéric Dumas-Bouchiat, Johann Bouclé and Sylvain Vedraine

Materials, 2022, 15, 6533
DOI: 10.3390/ma15196533

Air Stable, High‐Efficiency, Pt‐Based Halide Perovskite Solar Cells with Long Carrier Lifetimes

Dakota Schwartz, Rubaiya Murshed, Harry Larson, Benedikt Usprung, Sina Soltanmohamad, Ramesh Pandey, Edward S. Barnard, Angus Rockett, Thomas Hartmann, Ivano E. Castelli and Shubhra Bansal

Physica Rapid Research Ltrs, 2020, 14
DOI: 10.1002/pssr.202000182

Fe-Doping in Double Perovskite PrBaCo2(1-x)Fe2xO6-δ: Insights into Structural and Electronic Effects to Enhance Oxygen Evolution Catalyst Stability

Bae-Jung Kim, Emiliana Fabbri, Ivano E. Castelli, Mario Borlaf, Thomas Graule, Maarten Nachtegaal and Thomas J. Schmidt

Catalysts, 2019, 9, 263
DOI: 10.3390/catal9030263

Towards photoferroic materials by design: recent progress and perspectives

Ivano E Castelli, Thomas Olsen and Yunzhong Chen

J. Phys. Energy, 2020, 2, 011001
DOI: 10.1088/2515-7655/ab428c

Study of the Crystallization of Metal Halide Perovskites Containing Additives via Differential Scanning Calorimetry

Daniel Ramirez, Juan Felipe Montoya, José Ignacio Uribe and Franklin Jaramillo

Journal of Elec Materi, 2018, 47, 6319
DOI: 10.1007/s11664-018-6534-9

Property Engineering in Perovskites via Modification of Anion Chemistry

Yoji Kobayashi, Yoshihiro Tsujimoto and Hiroshi Kageyama

Annu. Rev. Mater. Res., 2018, 48, 303
DOI: 10.1146/annurev-matsci-070317-124415

Computational study of structural parameters, magnetic properties, half metallicity, and linear optical characteristics of transition-metal oxide double perovskites: Ba2MnReO6, Ba2NiReO6, and Sr2MnReO6

Saber Saad Essaoud, Mohammed Elamin Ketfi, Said Al Azar, Anas Y. Al-Reyahi and Ahmad Mufleh

Indian J Phys, 2025, 99, 117
DOI: 10.1007/s12648-024-03264-7

Sensitive X-ray detectors made of methylammonium lead tribromide perovskite single crystals

Haotong Wei, Yanjun Fang, Padhraic Mulligan, William Chuirazzi, Hong-Hua Fang, Congcong Wang, Benjamin R. Ecker, Yongli Gao, Maria Antonietta Loi, Lei Cao and Jinsong Huang

Nature Photon, 2016, 10, 333
DOI: 10.1038/nphoton.2016.41

Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods

Kamal Choudhary, Marnik Bercx, Jie Jiang, Ruth Pachter, Dirk Lamoen and Francesca Tavazza

Chem. Mater., 2019, 31, 5900
DOI: 10.1021/acs.chemmater.9b02166

Thin‐Film Oxynitride Photocatalysts for Solar Hydrogen Generation: Separating Surface and Bulk Effects Using Synchrotron X‐Ray and Neutron‐Based Techniques

Daniele Pergolesi, Craig Lawley and Thomas Lippert

Solar RRL, 2022, 6
DOI: 10.1002/solr.202200286

An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery

Murat Cihan Sorkun, Séverin Astruc, J. M. Vianney A. Koelman and Süleyman Er

npj Comput Mater, 2020, 6
DOI: 10.1038/s41524-020-00375-7

Fundamental physical features of the rhombohedral structure of double perovskite compounds Ba2NbBO6 (B = As, Sb, and Bi)

Saber Saad Essaoud, Missoum Radjai, Abdelmadjid Bouhemadou, Mohammed Elamin Ketfi and Djamel Allali

Chemical Physics, 2025, 591, 112578
DOI: 10.1016/j.chemphys.2024.112578

Perovskite Nanocrystals‐Based Heterostructures: Synthesis Strategies, Interfacial Effects, and Photocatalytic Applications

Chaowei Yuan, Ye He, Ruimin Chen, Yanjuan Sun, Jieyuan Li, Wen Cui, Peng Chen, Jianping Sheng and Fan Dong

Solar RRL, 2021, 5
DOI: 10.1002/solr.202000419

The external and internal influences on the tuning of the properties of perovskites: An overview

Aslam Hossain, Sanjay Roy and K. Sakthipandi

Ceramics International, 2019, 45, 4152
DOI: 10.1016/j.ceramint.2018.11.102