First-principles calculations to investigate structural, electronic, optical, elastic, mechanical and phonon properties of novel Q3GaBr6 (Q = Na and K) for next-generation lead-free solar cells

Rifat Rafiu, Md. Sakib Hasan, Md. Azizur Rahman, Imtiaz Ahamed Apon, Karim Kriaa, Mohamed Benghanem, S. AlFaify and Noureddine Elboughdiri

RSC Adv., 2026, 16, 7803
DOI: 10.1039/D5RA10011A

First-principles study of lead-free A3InX6 (A = Rb, Cs; X = Cl, Br, I) defect -perovskites: structural, electronic, optical, and mechanical properties

Rifat Rafiu, Md. Sakib Hasan, Imtiaz Ahamed Apon, Md. Azizur Rahman, Mohamed Benghanem, Amnah Mohammed Alsuhaibani, Moamen S. Refat and Noureddine Elboughdiri

RSC Adv., 2026, 16, 21833
DOI: 10.1039/D6RA00473C

First-principles investigation of lead-free double perovskites Cs2NaGaX6 (X = F, Cl, and Br) for optoelectronic applications

Sudip Dey Dipta, Jahirul Islam, Soumaya Gouadria, Md. Shahid Ahmad, Ali El-Rayyes and Md. Saiduzzaman

New J. Chem., 2026, 50, 4910
DOI: 10.1039/D5NJ04533A

Theoretical exploration of As-based mixed halide double perovskites A3AsI6 (A = K, Rb, and Cs) for photovoltaics applications using a DFT approach

Muhammad Yar Khan, S. S. A. Shah, It Ee Lee, Qamar Wali, Tariq Usman, Yang Mu, Azim Khan and Abdullah Al Souwaileh

RSC Adv., 2026, 16, 15323
DOI: 10.1039/D5RA06050H

Theoretical investigation of the functional and photocatalytic properties of Li2TiX6 (X = Cl, Br, and I) double perovskites using density functional theory

Lalrin Puia, Laltha Kimi, Angela Chinggelkim, R. Zosiamliana, Lalhum Hima, Celestine Lalengmawia, Lalrin Thara, Shivraj Gurung and Lalhriat Zuala

New J. Chem., 2026, 50, 6721
DOI: 10.1039/D6NJ00263C

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

Tailoring the optoelectronic and photocatalytic properties of MgH2 through Sr and Ca doping for sustainable energy technologies

Hamza Errahoui, Mohamed Karouchi, Anass Bakour, Abdelkebir Ejjabli, Aymane El Haji, Abdelmounaim Laassouli, Youssef Lachtioui and Omar Bajjou

Chem. Pap., 2026
DOI: 10.1007/s11696-026-04727-3

Configurational Entropy and Phase Stability in Lead-Free Mixed-Halide CsSn(BrxI1–x)3

Xing Liu, Bowen Wang, Jiacheng Gong, Xuan Chen and Yongqing Cai

J. Phys. Chem. Lett., 2026, 17, 3940
DOI: 10.1021/acs.jpclett.6c00224

Multifunctional properties of Mn-Fe-Ni A-Site alloyed titanate perovskites for energy-harvesting applications: a first-principles study

Lalhum Hima, Bernard Lalroliana, Angela Chinggelkim, Laltha Kimi, R Zosiamliana, Lalengmawia Celestine, Lalmuanpuia Vanchhawng, D P Rai, R C Tiwari and Lalhriat Zuala

Phys. Scr., 2026, 101, 195907
DOI: 10.1088/1402-4896/ae66b9

Exploring the optoelectronic potential of K3AlX6 (X=Br, I) halide compounds via first-principles calculations

Tanvir Al Galib, Md. Rubayed Hasan Pramanik, Md. Faruk Hossain, Mongi Amami, Safa Ezzine, Nacer Badi, Noureddine Elboughdiri and Md. Ferdous Rahman

Int. J. Mod. Phys. B, 2026, 40
DOI: 10.1142/S0217979226501031

Tailoring bandgap and optical absorption in MBeCl₃ (M = Li, Na, K, Rb, Cs, Fr) Lead-free halide perovskites: A DFT study

Nazia Iram, Javed Ahmad and Muhammad Omer

Polyhedron, 2026, 293, 118151
DOI: 10.1016/j.poly.2026.118151

First-principles investigation of semiconducting cubic ASiO3 (A = P, As, Sb, Bi) perovskites for photovoltaic, high-temperature, and optoelectronic applications

Md. Rahim Biswas, Mst. Shamima Khanom, Basanti Banik, Md. Rony Hossain and Farid Ahmed

Physica B: Condensed Matter, 2026, 736, 418695
DOI: 10.1016/j.physb.2026.418695

Thermodynamic Stability and Hydrogen Bonds in Mixed Halide Perovskites

Liz Camayo-Gutierrez, Javiera Ubeda, Ana L. Montero-Alejo, Ricardo Grau-Crespo and Eduardo Menéndez-Proupin

J. Phys. Chem. Lett., 2026, 17, 4755
DOI: 10.1021/acs.jpclett.6c00523

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