Computational analysis of LiMgI3: a promising material for solar energy conversion

Md. Raihan Kabir, Nazmul Shahadath, Md. Tarekuzzaman, Md. Abu Bakkar Siddique, O. Alsalmi, Md. Rasheduzzaman, Md Abdul Qader, M. Moazzam Hossen and Md. Zahid Hasan

RSC Adv., 2025, 15, 17906
DOI: 10.1039/D5RA02550H

First-principles insights into thermo-mechanical, electronic, and optical properties of Hf2AC (A = Cl, Br) MAX phases through A-site halogen tuning

Asif Mohammed Arfi, Mahamudun Nabi, Md. Hasan Mia, Omar Alsalmi, Muhammad Athar Uddin and Md. Zahid Hasan

RSC Adv., 2025, 15, 42698
DOI: 10.1039/D5RA07272G

An eco-friendly K2NaInBr6 double halide perovskite as a next-generation absorber for perovskite solar cells: a DFT and SCAPS-1D study

Nazmul Shahadath, Ashraful Mujahid, Raihan Kabir, Md. Tarekuzzaman, Mohammad Yasin Hayat Khan, Md. Abu Bakkar Siddique, Sohail Ahmad, Md. Rasheduzzaman and Md. Zahid Hasan

Mater. Adv., 2026, 7, 2595
DOI: 10.1039/D6MA00042H

Study of the physical properties of hydride double perovskite CsD2Nb3H10 (D = Ba and Sr) materials: computational insights for hydrogen storage applications

Abhinav Kumar, Lilia El Amraoui and Kais Ouni

New J. Chem., 2025, 49, 14961
DOI: 10.1039/D5NJ02508G

Cesium-based perovskite hydrides: A theoretical insight into hydrogen storage and optoelectronic characteristics

Md. Tarekuzzaman, Md. Shahazan Parves, Md. Zillur Rahman and Sayed Sahriar Hasan

Solid State Communications, 2025, 404, 116043
DOI: 10.1016/j.ssc.2025.116043

A comprehensive review on CO2 conversion into value-added products and related photocatalytic applications using perovskite-based photocatalysts

Ghasem Dashtpeyma, Seyed Reza Shabanian and Yahya Zamani

Journal of Alloys and Compounds, 2025, 1047, 185042
DOI: 10.1016/j.jallcom.2025.185042

Pd-doped TiO2 with induced Ti3+ defects and oxygen vacancies for photocatalytic Amoxicillin Decomposition: DFT studies and Ecotoxicity assessment

Ravi Ravi and Animes Kumar Golder

Chemical Engineering Science, 2026, 321, 122802
DOI: 10.1016/j.ces.2025.122802

Investigating the optoelectronic properties and photovoltaic performance of Na2AuGaBr6 based double perovskite solar cells via numerical simulation and AI techniques

Bipul Chandra Biswas, Asadul Islam Shimul, Indrojit Paul, S. AlFaify, Mohamed Benghanem, Md. Azizur Rahman, Gideon F. B. Solre and Noureddine Elboughdiri

Sci Rep, 2026, 16
DOI: 10.1038/s41598-026-41519-x

First-principles study of lead-free halide double perovskite Cs2B'AgX6 (B'=Ir, Rh, X = Cl, Br, and I) as potential material in optoelectronic devices with SISSO-based feature selection

Gang Liu, Baonan Jia, Zhengjun Wang, Shengjiao Qian, Bohao Cui, Yuxi Bi, Chao Dong, Changcheng Chen and Pengfei Lu

Materials Science in Semiconductor Processing, 2026, 206, 110403
DOI: 10.1016/j.mssp.2025.110403

DFT prediction of double perovskites A2BʹRhCl6 (A = Cs/Rb; Bʹ = Na/K) for green energy technology

M.M. Rabbi, M.H. Mia, S.S. Saif, U. Ahmed, M.M. Hossain, M.M. Uddin and M.A. Ali

Computational Condensed Matter, 2025, 44, e01093
DOI: 10.1016/j.cocom.2025.e01093

Understanding the superior stability and enhanced physical performance of tetragonal XH2 (X = Y, Zr) hydrides over their cubic counterparts via ab-initio computational investigation

Minhajul Islam and Md Murshidul Islam

Chemical Physics, 2025, 597, 112805
DOI: 10.1016/j.chemphys.2025.112805

Numerical Investigation of Lead-Free Perovskite Solar Cells Based on FASnI₃/ZrS₂ Structure Using SCAPS-1D Simulator

Hmoud Al Dmour

East Eur. J. Phys., 2025, 284
DOI: 10.26565/2312-4334-2025-4-26

High‐Accuracy Bandgap Prediction and Classification in Hybrid and Inorganic Halide Perovskites Using Advanced Machine Learning Techniques

Alireza Sabagh Moeini, Fatemeh Shariatmadar Tehrani, Alireza Naeimi-Sadigh and Chaofan Sun

International Journal of Energy Research, 2025, 2025
DOI: 10.1155/er/1215175

Screening the doping effect on structural, tuning band, mechanical, dynamical stability, magnetoelectric and optical responses of halide double perovskites Cs2XInCl6 (X=Ag, Na) for next generation spintronic and optoelectronic devices

Abid Ali, Abdul Waheed Anwar, Tehreem Fatima, Sagheer Ahmad, Muhammad Moin, Shahid Ali, Sumiya Shaheen and Umer Javed

Computational Condensed Matter, 2026, 46, e01205
DOI: 10.1016/j.cocom.2026.e01205

Investigation of the structural, electronic, mechanical, and thermodynamic properties of Ba2RbXO6 (X = Cl, Br) double perovskites

Sabahat Rahim, Samana Yousaf, Rufiat Bibi, Malak Azmat Ali and Omar Alsalmi

Indian J Phys, 2026
DOI: 10.1007/s12648-026-03980-2

Extensive DFT analysis of Rb2XTlCl6 (X = Al, K) double perovskites: Exploring potential for thermoelectric and optoelectronic applications

Tahani A. Alrebdi, Amantay Dalbanbay, Mohamed S. Soliman, Tamer H.A. Hasanin, Muhammad Zeeshan, Ahmed M. Shawky, Abdullah Almohammedi and Muhammad Faizan

Computational Condensed Matter, 2026, 46, e01224
DOI: 10.1016/j.cocom.2026.e01224

Design and optimization of lead-free Cs2CuBiCl6 perovskite solar cells through DFT and SCAPS-1D simulations: A focus on optoelectronic, and photovoltaic properties

Md. Tarekuzzaman, Md. Hasin Ishraq, Mufrat Montasir, Wakil Hasan, Hmoud Al-Dmour, O. Alsalmi, Ahmad Hakamy, Md. Rasheduzzaman and Md. Zahid Hasan

Materials Today Communications, 2025, 48, 113593
DOI: 10.1016/j.mtcomm.2025.113593

Ab initio study of electronic, mechanical, magnetic, and thermoelectric characteristics of Na2Nb(Cl/Br)6 for Spintronic and energy applications

Murefah Mana Al-Anazy, Ahmad Ayyaz, Abdelkareem Almeshal, Noura Dawas Alkhaldi, Ali Akremi, Radhakrishnan Anbarasan, Mohd Taukeer Khan and Q. Mahmood

Materials Chemistry and Physics, 2026, 349, 131835
DOI: 10.1016/j.matchemphys.2025.131835

Exploring the thermoelectric and optical performance of La2XZrO6 (X = Mg, Ca) double perovskites via first principles calculations

Parsa Zainab, Syeda Sanam Zahra, Sahar Abdalla, Sonia Mukhtar, Muhammad Waseem Imtiaz, Gamil A.A.M. Al-Hazmi, Mubeen Asghar, Muhammad Asim Kamran, Muhammad Zeeshan and Syed Muhammad Kazim Abbas Naqvi

Materials Chemistry and Physics, 2026, 358, 132494
DOI: 10.1016/j.matchemphys.2026.132494

Probing the structural, mechanical, electronic, thermodynamic, and optical properties of K3TO (T = Cu, Ag, Au) Antiperovskites for optoelectronic applications using the DFT framework

Tehreem Fatima, Abdul Waheed Anwar, Abid Ali and Kiran Fatima

Inorganic Chemistry Communications, 2026, 185, 116103
DOI: 10.1016/j.inoche.2025.116103

First-principles insights into niobate-tantalate double perovskites (K2NbTaO6 and Rb2NbTaO6) for green energy applications

Ouendadji Salima, Aissani Ali, El Haj Hassan Fouad, Benahmedi Lakhdar, Aouati Redha and Djaaboube Halima

Computational Condensed Matter, 2026, 46, e01186
DOI: 10.1016/j.cocom.2025.e01186

Integrated machine learning and impedance spectroscopy analysis of bifacial lead-free Rb2LiTlBr6 double perovskite solar cells using numerical simulation

Bipul Chandra Biswas, A.T.M. Saiful Islam, Asadul Islam Shimul, Sk Minhajul Abedin, Amnah Mohammed Alsuhaibani, Moamen S. Refat, Mohamed Benghanem, Md. Azizur Rahman and Noureddine Elboughdiri

Polyhedron, 2026, 293, 118136
DOI: 10.1016/j.poly.2026.118136

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
DOI: 10.1016/j.jct.2026.107629

First-principles study of X2TlAgCl6 (X = K, Rb, Cs) double perovskites for high-performance optoelectronic and thermoelectric devices

Syed Hatim Shah, Muneerah Alomar, Maryam Al Huwayz, Wubshet Mekonnen Girma and Akif Safeen

Sci Rep, 2026, 16
DOI: 10.1038/s41598-026-36650-8

Exploration of thermoelectric and optoelectronic features Rb₂AuMF₆ (M = Co, Rh) double perovskites for advanced technological applications: a computational evaluation

Wang Yurong, Aparna Dixit, Jisha Annie Abraham, Preeti Kumari, Meznah M. Alanazi, Taoufik Saidani and Ramesh Sharma

Gold Bull, 2025, 58
DOI: 10.1007/s13404-025-00369-7

Theoretical investigation of optoelectronic behavior and structural stability of double halide perovskites Cs2AgMCl6 (M = Rh, Ir)

Diwen Liu, Xinquan Shen, Yuxin Cai, Lanhua Wu, Yue Qiu, Fang Liu and Rongjian Sa

Computational Materials Science, 2025, 259, 114177
DOI: 10.1016/j.commatsci.2025.114177

Computational quantum hydrogen storage properties of novel double perovskite Na2BeCdH6 hydrides: Structural, elastic, electronics, mechanical, and thermodynamics frontiers of comprehensive DFT study

Muhammad Khuram Shahzad, Shoukat Hussain, Ghulam Abbas Ashraf, Ahlem Guesmi, Mukhtorjon Karimov, Alisher Abduvokhidov, N. Sfina, Waqar Azeem and Yedluri Anil Kumar

Materials Today Communications, 2026, 50, 114392
DOI: 10.1016/j.mtcomm.2025.114392

Exploring Optoelectronic Behavior and Solar Cell Efficiency of Double Halide Perovskites M2KIrCl6 (M = Cs, Rb) through DFT and SCAPS-1D

Md. Abu Bakkar Siddique, Md. Shahazan Parves, Md. Tarekuzzaman, Md. Raihan Kabir, Muneera S. M. Al-Saleem, Jehan Y. Al-Humaidi, Md. Rasheduzzaman, M. Moazzam Hossen, Mohammed M. Rahman and Md. Zahid Hasan

Langmuir, 2025, 41, 19797
DOI: 10.1021/acs.langmuir.5c01639