Small practical cluster models for perovskites based on the similarity criterion of central location environment and their applications

Yan Chen, Xunlei Ding, Luona Yang, Yaya Wang, Joseph Israel Gurti, Mengmeng Wang, Wei Li, Xin Wang and Weijie Yang

Phys. Chem. Chem. Phys., 2022, 24, 14375
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Tuning the electronic dimensionality and bandgap in Cs2AgBiX6 (X = Br, Cl) for photovoltaic applications: a DFT-1/2 study of cation disorder

Vinut R. Vadagavi, R. Imran Jafri, Krishnakumar S. R. Menon and Suman Mandal

Phys. Chem. Chem. Phys., 2024, 26, 29595
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A novel strategy for discovering inorganic solar-cell absorbers: leveraging octahedral features in ABX3 structures

Wonzee Jung, Suim Lim, Yong Youn, Jiho Lee, Awet Mana Amare, Shah Syed Fawad Ali, Inyoung Jeong, Donghyeop Shin, Joo Hyung Park, Kihwan Kim and Kanghoon Yim

J. Mater. Chem. A, 2025, 13, 9680
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Divalent organic cations as a novel protective layer for perovskite materials

Yan Chen, Xun-Lei Ding, Han-Bin He, Ya-Ya Wang, Shao-Peng Xu, Meng-Meng Wang and Wei Li

J. Mater. Chem. A, 2023, 11, 11684
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Recent advances in encapsulation of highly stable perovskite nanocrystals and their potential applications in optoelectronic devices

Zhengwei Cao, Feng Zhang, Jiaqi Liu, Cuihe Fan, Yukun Wu and Yuying Hao

Phys. Chem. Chem. Phys., 2023, 25, 17725
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A theoretical exploration of the structural feature, mechanical, and optoelectronic properties of Au-based halide perovskites A2AuIAuIIIX6 (A = Rb, Cs; X = Cl, Br, I)

Diwen Liu, Huihui Zeng, Huan Peng and Rongjian Sa

Phys. Chem. Chem. Phys., 2023, 25, 28974
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From single optimized cell to photovoltaic panel: Lead-Free Cs2AgBiBr6 perovskite module under the semi-arid climate of Meknes

I. Chabri, N. Fangachi, M. Said, O. Fangachi, M. Yessari and A. Oubelkacem

Solar Energy Materials and Solar Cells, 2026, 294, 113915
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Achieve near-infrared absorption in Cs3Sb2Br9 through 3d orbital energy level splitting to construct high-performance intermediate band solar cells

Songya Wang, Ziyi Zhang, Changcheng Chen, Han Zhang, Shaohang Shi, Jiangzhou Xie, Yan Cai, Shuli Gao, Wen Chen, Chao Dong, Xiaoning Guan, Gang Liu and Pengfei Lu

Chemical Engineering Journal, 2025, 504, 158638
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Modification of band gaps by changing anions to optimize the double perovskites K2NaTlX6 (X = Cl, Br, I) for solar cells and transport applications

Abeer Mera, Abdelkareem Almeshal, Syed Awais Rouf, Taharh Zelai, A.I. Aljameel, Othman Hakami and Q. Mahmood

Chemical Physics Letters, 2023, 829, 140754
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First-principles calculations of orthorhombic chalcogenide ABX3 (A = Ca, Sr, Ba; B = Ge, Sn; X = O, S, Se, Te) perovskites by cation and anion variation

Tianyu Tang and Yanlin Tang

Inorganic Chemistry Communications, 2025, 171, 113461
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RbGeI3/CuZnSnSSe/CuInGaSe/CdS tandem solar cell with improved performance and lowered cost

Naceur Selmane, Ali Cheknane, Kamal Mustapha Gueddouda, Feriha Afrah Boukhelkhal, Nilgun Baydogan, Mohammed H. S. Helal and Hikmat S. Hilal

J Mater Sci: Mater Electron, 2024, 35
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Investigating the physical properties of Li2AgGaX6 (X = Cl, Br, I) double perovskites using ab initio calculations

Syed Adeel Abbas, Wasif Tanveer, N A Noor, Muhammad Aslam and Asif Mahmood

Phys. Scr., 2024, 99, 025970
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Exploring the versatile properties of Cs2BʹGeF6 (Bʹ: Sn, Pb) double perovskites: Insights into their mechanical stability, optoelectronic potential, and high thermoelectric performance

M. Caid, D. Rached, Y. Rached and H. Rached

Physica B: Condensed Matter, 2024, 677, 415742
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Use of energy bandgap adjustment when simulating optical properties to maintain correct energy dissipation: Application to Ruddlesden–Popper oxysulfides

Masanori Kaneko, Vikas Nandal, Koichi Yamashita and Kazuhiko Seki

AIP Advances, 2024, 14
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Opto-electro-mechanical properties of lead-free hybrid double perovskites Cs2AgSbX6 (X = Cl, Br, I) for solar cells: A first-principles study

Maryam Babaei, Vahid Ahmadi and Ghafar Darvish

Journal of Physics and Chemistry of Solids, 2022, 169, 110880
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Physical and optoelectronic properties of double halide perovskites A2CuSbX6 (A = Cs, Rb, K; X = Cl, Br, I) based on first principles calculations

Tian-Yu Tang and Yan-Lin Tang

Chemical Physics, 2023, 570, 111897
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First-principles investigation of the structural, electronic, optical, mechanical, and elastic anisotropy of halide double perovskites K₂AlAgX₆ (X = Cl, Br, I) for advanced energy applications

Muhammad Mudassir Ahmad Alwi, Muhammad Jawad, Akbar niaz butt and Noor ul Amin

Polyhedron, 2026, 284, 117877
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DFT calculations of new Li-based halides Li2AgAlY6 (Y = Cl, Br, I) for energy conversion applications

Wasif Tanveer, Syed Adeel Abbas, N A Noor, Yousef Mohammed Alanazi and Sohail Mumtaz

Phys. Scr., 2024, 99, 085933
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Prediction of high Curie temperature Janus materials based on machine learning and first-principles calculations

Zhaosheng LIU, Qiao ZHANG, Yongqi NING, Xiujiao FU, Daifeng ZOU, Junnian WANG and Yuqing ZHAO

Acta Phys. Sin., 2025, 74, 220201
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Electronic structure, mechanical properties and optical properties of three cobalt-based double halide perovskites: A first-principles study

Tianyu Tang and Yanlin Tang

Journal of Physics and Chemistry of Solids, 2023, 179, 111415
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First principle investigation of pressure-dependent structural stability of double perovskite Cs2GeMnM6 (M = Cl, Br, I) at elevated temperatures

Shabir Ali, Zuhra Tayyab, Xinhua Wang, Amjad Almunyif, Shahid Sharif, M.A.K.Y. Shah, Rawaid Ali and Khuloud A. Alibrahim

Physica B: Condensed Matter, 2025, 714, 417529
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Insight of thermodynamic properties by the substitution of alkali metal ions in X2InGaCl6 (X = K, Rb, Cs) perovskites: DFT calculation and AIMD simulation

Asghar Hussain, Ijaz Hussain, Muhammad Khuram Shahzad, Ghulam Abbas Ashraf, Naoufel Ben Hamadi, Kenja Ruzimov, Yedluri Anil Kumar, Yusufbay Yusupov, Vineet Tirth and Mostafa A.H. Abdelmohimen

The Journal of Chemical Thermodynamics, 2026, 215, 107629
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Red shift of lead-free halide perovskite RbCaCl3 under pressure for enhancing optoelectronic performance

Md Saiduzzaman, Khandaker Monower Hossain, Tariqul Islam Asif, S K Mitro and Sohail Ahmad

Phys. Scr., 2023, 98, 035806
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A first principle comparison of arsenic-based double halide perovskite materials for photovoltaic and optoelectronic application

Tianyu Tang and Yanlin Tang

Journal of Solid State Chemistry, 2022, 316, 123557
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Lead‐Free Halide Double Perovskites: Fundamentals, Challenges, and Photovoltaics Applications

Naveen Kumar Tailor, Andrea Listorti, Silvia Colella and Soumitra Satapathi

Adv Materials Technologies, 2023, 8
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Prediction of magnetic Janus materials based on machine learning and first-principles calculations

Qiao Zhang, Wei Tan, Yong-Qi Ning, Guo-Zheng Nie, Meng-Qiu Cai, Jun-Nian Wang, Hui-Ping Zhu and Yu-Qing Zhao

Acta Phys. Sin., 2024, 73, 230201
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A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications

Ahmad Ayyaz, G. Murtaza, Abdulaziz A Alshihri, M. Basit Shakir, Naeema Naeem, Murefah mana Al-Anazy and Muhammad Ali

Chemical Physics Letters, 2024, 843, 141258
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Water Molecules Adsorption, Stability, and Optoelectronic Characteristics of Pb‐Free Hybrid Double Perovskites Cs2AgInX6 (X = Br, Cl) for Solar Cells Application: A DFT Analysis

Maryam Babaei, Vahid Ahmadi and Seyed Mojtaba Pakzad Moghadam

Advcd Theory and Sims, 2025, 8
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Comprehensive and Accurate Prediction of Band Gap for Lead-Free Double Perovskites through Self-Modified Machine Learning Strategy

Jing Lan, Songyang Yuan, Huiqun Zheng, Wenjian Yang, Wenzhe Li and Jiandong Fan

J. Phys. Chem. C, 2023, 127, 23412
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Comprehensive DFT study of K2TlZI6 (Z = Al, In) double perovskites: Structural stability and potential for optoelectronic and thermoelectric energy harvesting

Samah Al-Qaisi, Nazia Iram, N. Sfina, Abderrazak Boutramine, Hamad Rahman Jappor, Amani H. Alfaifi, Hind Saeed Alzahrani, Habib Rached, Malak Azmat Ali and G. Murtaza

Physica B: Condensed Matter, 2025, 710, 417239
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Investigating the effect of halogens on the electronic and optical properties of lead‐free double halide perovskites based on CuBi

Tahmineh Khademi and Tayebeh Movlarooy

Int J of Quantum Chemistry, 2023, 123
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Designing Double Perovskites with Organic Dications for Enhancing Stability and Photoelectrical Performance

Yan Chen, Xun‐Lei Ding, Shao‐Peng Xu, Xin‐Ying Shi, Yan Yan, Ang‐Ran Wen, Wei Li and Jiao‐Jiao Chen

ChemPhysChem, 2025, 26
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Temperature‐Dependent Optical Properties of CsCu2I3 Perovskites

Giovanni Vescio, Joshua Diago Forero, Paolo Pellegrino, Sergio García de Mendoza, Robert Oliva, Jordi Ibáñez, Blas Garrido, Albert Cirera and Sergi Hernández

Adv Materials Inter, 2025, 12
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Pressure induced variations in the band structure, optical and mechanical properties of lead free double halides perovskites K2CuAsX6 (X = Cl, Br): A first-principles calculations

Maleeha Shafiq, M. Qasim Shah, G. Murtaza, Hafiz Hamid Raza, S.M. Ramay and M. Irfan

Inorganic Chemistry Communications, 2023, 156, 111262
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DFT Insight on Future Prospects of Double Perovskites A2YCuZ6 (A = Rb, Cs and Z = Cl, Br) for Energy Conversion Technologies

Ahmad Ayyaz, G. Murtaza, Ali El-Rayyes, Muhammad Hussain, Afaf Khadr Alqorashi, Imen kebaili, M. Basit Shakir and Q. Mahmood

J Inorg Organomet Polym, 2024, 34, 5113
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New Layered II–III–VI Semiconductors: Promising Materials for High Performance Solar Cells

Di Zhang, Bing Wang, Yu Gan, Jian Zhou and Zhimei Sun

J. Phys. Chem. C, 2024, 128, 1582
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Photo‐Excitations in Halide Perovskites: Where Do Simulations and Experiments Meet?

Muhammad Sufyan Ramzan, Antonietta De Sio, Alexander Steinhoff, Frank Jahnke, Christoph Lienau and Caterina Cocchi

Laser & Photonics Reviews, 2026
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Revisiting the Exposed Surface Characteristics on the Stability and Photoelectric Properties of MAPbI3

Bingdong Zhang, Ruiyang Shi, Hongke Ma, Kai Ma, Zhengyang Gao and Hao Li

ChemPhysChem, 2025, 26
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Computational analysis of hybrid double perovskite materials and their potential in photovoltaic and thermoelectric applications

Nour elhouda Mokhefi, M Sahnoun, R Larbi and N chelil

Phys. Scr., 2023, 98, 105965
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High-entropy perovskites as new photocatalysts for cocatalyst-free water splitting

Ho Truong Nam Hai, Makoto Arita and Kaveh Edalati

Applied Catalysis B: Environment and Energy, 2026, 383, 126081
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Tuning of band gap by variation of halide ions in K2CuSbX6 (X = Cl, Br, I) for solar cells and thermoelectric applications

Samah Al-Qaisi, Q. Mahmood, Nessrin A. Kattan, Sultan Alhassan, Thamraa Alshahrani, N. Sfina, Sami Brini, A. Hakamy, Abeer Mera and Mohammed A. Amin

Journal of Physics and Chemistry of Solids, 2023, 174, 111184
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Promising anti-perovskites Ba6CCh4 (Ch = S, Se, Te) with direct bandgaps and great light absorption: A first-principles study

Tianyu Tang and Yanlin Tang

Inorganic Chemistry Communications, 2023, 157, 111337
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DFT-Based Investigation of Opto-Electronic, Mechanical, and Thermoelectric Properties of Sr2YBiO6 for Green Energy Applications

Aparna Dixit, Arti Saxena, Mumtaz Manzoor, Sadaf Sahid, Ramesh Sharma, Ahmed Ahmed Ibrahim, Mohammad A. El-Meligy, Barno Abdullaeva and Vipul Srivastava

J Inorg Organomet Polym, 2025, 35, 7008
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Lead‐Free Cs2(Cd/Sn)BeCl6 Halide Double Perovskites: A Comprehensive First‐Principles Study of Structural, Optoelectronic, and Thermoelectric Properties for Sustainable Energy Applications

Aissa Benkatlane, Djamel Rached, Messaoud Caid, Habib Rached, Engin Deligöz, Youcef Rached, Haci Ozisik, Houda Mansour and Nour‐Eddine Benkhettou

Physica Status Solidi (b), 2026, 263
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Comprehensive exploration of halide double perovskites Cs2BʹGeCl6 (Bʹ: Zn, Cd) for affordable energy technologies: a high-throughput investigation

M. Caid, D. Rached, Y. Rached and H. Rached

Opt Quant Electron, 2024, 56
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1D graphitic carbon nitride additive modified ZnO electron transport layer for planar perovskite solar cells: 12.22 % power conversion efficiency over 1 cm2 active area

Nandhakumar Eswaramoorthy and Kamatchi Rajaram

Diamond and Related Materials, 2023, 136, 109917
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The effect of cations in electronic, and optical properties of lead-free halide perovskites based on Sn–Ge

Tahmineh Khademi and Tayebeh Movlarooy

Mod. Phys. Lett. B, 2023, 37
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First principles investigation of double perovskites Li2CuAsZ6 (Z = Cl, Br, I) as a suitable alternatives for energy conversion technologies

Hafiz Irfan Ali, Ahmad Ayyaz, Hanof Dawas Alkhaldi, Nadi Mlihan Alresheedi, Q. Mahmood, Amel Ayari-akkari, Saud Alotaibi and Radhakrishnan Anbarasan

Inorganic Chemistry Communications, 2025, 171, 113658
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Tuning of band gap by anions (Cl, Br, I) of double perovskites Rb2AgAsX6 (Cl, Br, I) for solar cells and thermoelectric applications

Ghazanfar Nazir, Q Mahmood, M Hassan, Murefah Mana AL-Anazy, Nessrin A Kattan, N Sfina, Mohammed A Amin, Abeer Mera and H H Somaily

Phys. Scr., 2023, 98, 025811
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Novel A2MgZnX6 halide double perovskites: Stable and non-toxic materials for solar energy harvesting

Dina Islam, Md. Harun-Or-Rashid, Abdullah Marzouq Alharbi, Mongi Amami, Lamia Ben Farhat, Samah Al-Qaisi and Md. Ferdous Rahman

Mod. Phys. Lett. B, 2026, 40
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The DFT prediction of comprehensive properties of antiperovskites Mg6CX4 (X = S, Se, Te) and effects of defects and surface adsorption

Tianyu Tang and Yanlin Tang

Materials Today Communications, 2024, 41, 110794
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Theoretical design of optoelectronic semiconductors

Muchen Li, Xinjiang Wang, Jiahao Xie, Xiaoyu Wang, Hongshuai Zou, Xiaoyu Yang and Lijun Zhang

Chin. Sci. Bull., 2023, 68, 2221
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Multi-band response Cs₂AgBiBr₆ double perovskite photodetector based on TiO₂ nanopillars

Tang-You Sun, Yan-Li Yu, Zu-Bin Qin, Zan-Hui Chen, Jun-Li Chen, Yue Jiang and Fa-Bi Zhang

Acta Phys. Sin., 2024, 73, 078502
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Impact of halogenated anions and metallic cations on the stability, optoelectronic and thermoelectric properties of Sb- A2AgSbX6 based double halogenated perovskites (A = K, Rb and Cs; X = F, Cl, Br and I)

F. Djeghloul, Y. Medkour, M. Kharoubi, L. Debache, S. Kheloufi, I. Bensehil and N. Bouarissa

Physica B: Condensed Matter, 2026, 728, 418392
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