Lead-Free Double Perovskites Rb2TlSbX6 (X=Cl, Br, and I) As an Emerging Aspirant for Solar Cells and Green Energy Applications

Ahmad Ayyaz, Samah Saidi, Noura Dawas Alkhaldi, G. Murtaza, N. Sfina and Q. Mahmood

Solar Energy, 2024, 279, 112844
DOI: 10.1016/j.solener.2024.112844

Quantum insights into physical characteristics for optoelectronic performance of TbSc1 − xMxO3 (Mx = Cr, V; x = 0.25): a DFT approach

Ejaz Ahmad Khera, Refka Ghodhbani, Abrar Nazir, Hafiz Muhammad Talha, Iqra Mukhtar, Mumtaz Manzoor, Youssef Bakkour and Ramesh Sharma

J Electroceram, 2025
DOI: 10.1007/s10832-025-00414-z

Feasibility of cubic and trigonal KGeBr₃ perovskite material in photovoltaic applications: Structural, optical, electronic, and mechanical properties via a DFT study

Hamza Bochaoui and Mohamed El Bouabdellati

Physica B: Condensed Matter, 2024, 695, 416516
DOI: 10.1016/j.physb.2024.416516

Forecasting phase stability, optoelectronic behavior, and transport mechanisms of double perovskites Cs2AuMX6 (M = As, Bi and X = Cl, Br) for applications in renewable energy technologies

Hafiz Irfan Ali, Ahmad Ayyaz, Noura Dawas Alkhaldi, Imed Boukhris, M.S. Al-Buriahi, Q. Mahmood, Thamraa Alshahrani and S. Bouzgarrou

Inorganic Chemistry Communications, 2025, 176, 114301
DOI: 10.1016/j.inoche.2025.114301

Exploring physical characteristics of double perovskites Na2CuAsX6 (X = F, Cl, Br, and I) for solar energy harvesting and wasted heat recovery applications

Ahmad Ayyaz, Samah Saidi, Hafiz Irfan Ali, Afaf Khadr Alqorashi, Imen Kebaili, Ali El-Rayyes and Q. Mahmood

Materials Science and Engineering: B, 2024, 308, 117583
DOI: 10.1016/j.mseb.2024.117583

First-principles study of structural, mechanical, optoelectronic and thermoelectric properties of lead-free Cs2BSnX6 (B = Mg, Cu; X = Cl, Br, I) for photo responsive RRAM devices

Ibrar Ali Shah, Muhammad Imran, Fayyaz Hussain, Umbreen Rasheed, Ammar Mohamed TIGHEZZA, R. M. A. Khalil, Muhammad Shoaib and Muhammad Fahad Ehsan

Opt Quant Electron, 2024, 56
DOI: 10.1007/s11082-024-07200-1

Manipulating Interfacial Performance of TPBi–FAPbI3 Perovskite Interfaces Based on TPBi Orientations: A Theoretical Perspective

Syed Muhammad Kazim Abbas Naqvi, Yanan Zhu and Shuai Chang

J. Phys. Chem. C, 2023, 127, 22752
DOI: 10.1021/acs.jpcc.3c05408

Investigating the impact of band gap engineering on optoelectronic properties of tetragonal MgZrN2compound: A first principles study

Muhammad Saqib Arslan, A. Alqahtani, Arslan Zulfiqar and Muhammad Zulfiqar

Journal of Solid State Chemistry, 2024, 337, 124812
DOI: 10.1016/j.jssc.2024.124812

Investigation of Promising Lead-Free Double Perovskites Rb2TlBiZ6 (Z=Cl, Br, and I) as Sustainable Alternatives for Photovoltaic and Wasted Heat Conversion Applications: First Principles Analysis

Ahmad Ayyaz, G. Murtaza, Saud Alotaibi, Sarfraz Ali and Imed Boukhris

J Inorg Organomet Polym, 2024, 34, 5943
DOI: 10.1007/s10904-024-03265-3

Enhancing resistive switching behavior in double perovskites through doping and silver vacancies: A first-principles analysis

Aqsa Arooj, Muhammad Imran, Sarfraz Ahmad, Mansour K. Gatasheh, Fayyaz Hussain, Syed Mansoor Ali, Rana Muhammad Arif Khalil and Muhammad Fahad Ehsan

Journal of Physics and Chemistry of Solids, 2025, 203, 112714
DOI: 10.1016/j.jpcs.2025.112714

Investigating the Physical Properties of Halide Double Perovskites Cs2AuAsX6 (X = Cl, Br, I) for Solar Energy Conversion and Recycling of Waste Heat Applications

Saba Maqsood, Sohail Mumtaz and Asif Mahmood

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202501345

Spin-orbit coupling effects in A2OsX6 (A = K, Rb; X = Cl, Br, I) double Perovskites: Optimizing band edges for H2 production and CO2 reduction in photocatalytic energy conversion

Mohamed El Amine El Goutni, Mohammed Batouche, Hela Ferjani, Taieb Seddik, Danish Abdullah and Aarif Ul Islam Shah

Journal of Physics and Chemistry of Solids, 2026, 213, 113545
DOI: 10.1016/j.jpcs.2026.113545

DFT insights into physical characteristics of newly proposed halide-based double perovskites Na2GaBiZ6 (Z = Cl/Br/I) for energy conversion applications

Muhammad Faisal Rehman, M. Basit Shakir, Wajid Ali, Maryam Touqir, Khubaib Iqbal, Amna Parveen, Zeesham Abbas, Heba Y. Zahran and A. F. Abd El-Rehim

Int. J. Mod. Phys. B, 2026
DOI: 10.1142/S0217979226501250

An ab-initio investigation of physical characteristics of GdSc1-xTMxO3(TM=Ti; x=0.25, 0.5, 0.75) for photo influenced (NIR)memory storage and allied devices

Ejaz Ahmad Khera, Abrar Nazir, Umair Mumtaz, Mumtaz Manzoor, Abdul Majeed, Hamid Ullah, Imen kebaili and Ramesh Sharma

Materials Science in Semiconductor Processing, 2024, 184, 108799
DOI: 10.1016/j.mssp.2024.108799

DFT Insight into Structural, Electronic, Optical and Thermoelectric Properties of Eco-Friendly Double Perovskites Rb2GeSnX6 (X = Cl, Br) for Green Energy Generation

Malak Azmat Ali, Asma A. Alothman, Mohammed Mushab, Afzal Khan and Muhammad Faizan

J Inorg Organomet Polym, 2023, 33, 3402
DOI: 10.1007/s10904-023-02777-8

Lead-free Perovskites TlGeClxBr3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

R K Pingak, A Z Johannes, N U J Hauwali and U A Deta

J. Phys.: Conf. Ser., 2023, 2623, 012002
DOI: 10.1088/1742-6596/2623/1/012002

First-principles insights into the structural, elastic, electronic, and optical properties of KHgX3 (X = F, Cl) novel halide perovskites

Saeed Ullah, M. D. Alshahrani, Salma Alshehri, Vineet Tirth, Ali Algahtani, Wafa Mohammed Almalki, Nasir Rahman, Kamran Yousafzai, Tajmal Khan, Naeem Ullah, Mudasser Husain, Essam A. Al-Ammar and Hamza Rekab-Djabri

Indian J Phys, 2025
DOI: 10.1007/s12648-025-03878-5

DFT Investigation of Physical Properties of the Double Perovskites Cs2CaMCl6 (M = Ge or Pb)

S. El Kamli, Y. Selmani, A. Jabar, L. Bahmad and A. Kassou-Ou-Ali

Trans. Electr. Electron. Mater., 2025
DOI: 10.1007/s42341-025-00672-2

Structural stability, optoelectronic, thermoelectric, and elastic characteristics of X2ScBiO6 (X= Mg, Ca, and Ba) double perovskites for energy harvesting: First-principles analysis

Hummaira khan, G. Murtaza, Ahmad Ayyaz, M. Basit Shakir, Maryam Touqir, Khubaib Iqbal, Ahmad Usman, Sohail Mumtaz and Ihab Mohamed Moussa

Materials Science in Semiconductor Processing, 2025, 185, 108911
DOI: 10.1016/j.mssp.2024.108911

Au–Ag bimetallic nanoparticles: Synthesis, structure, and application in sensing

Ajinkya Nene, Ganesha Antarnusa, Kanika Dulta, Sorour Sadeghzade, Liwen Wang, Chandan Hunsur Ravikumar, Junaid Aman, Banlambhabok Khongthaw, Abhishek Kandwal, Prakash Somani, Ashish Kumar, Krishnamoorthy Ramachandran, Vadivel Subramaniam, Massimiliano Galluzzi, Shixue Dou and Xinghui Liu

ChemPhysMater, 2025, 4, 331
DOI: 10.1016/j.chphma.2025.02.006

First-principles and device-level investigation of physical and photovoltaic properties of lead-free JAgO3 (J = Nb, Ta) oxide perovskites

Rifat Rafiu, Anis Attour, Md. Sakib Hasan, Md. Azizur Rahman, Imtiaz Ahamed Apon, Karim Kriaa and Noureddine Elboughdiri

Opt. Mater. Express, 2026, 16, 1137
DOI: 10.1364/OME.591211

Ground state properties and energy-related applications of Cs₂CaXCl₆ (X = Si, Ge) double halide perovskites: A novel DFT study

Battal G. Yalcin

Computational and Theoretical Chemistry, 2026, 1260, 115777
DOI: 10.1016/j.comptc.2026.115777

Exploration of lead-free novel double perovskite halides Na2TlBiX6 (X = Cl, Br, I) for flexible memory devices: Using DFT approach

Ibrar Ali Shah, Muhammad Imran, Fayyaz Hussain, Umbreen Rasheed, Ammar Mohamed Tighezza, R.M.A. Khalil, Muhammad Shoaib and Muhammad Fahad Ehsan

Materials Chemistry and Physics, 2024, 324, 129680
DOI: 10.1016/j.matchemphys.2024.129680

DFT study of structural, elastic and optoelectronic characteristics of novel Rb2CaSnX6 (X = Cl, I) double halide perovskites for optoelectronic applications

Shaukat Ali Khattak, Saikh Mohammad Wabaidur, Asma A. Alothman, Mudasser Husain, Malak Azmat Ali, Nasir Rahman, Irfan Ullah, Syed Zulfiqar, Gul Rooh, Tahirzeb Khan and Gulzar Khan

Opt Quant Electron, 2024, 56
DOI: 10.1007/s11082-024-07318-2

Exploring the photovoltaic potential of RbGeCl₃ perovskite: A DFT and SCAPS-1D approach for lead-free solar cells

Hamza Bochaoui and Mohamed El Bouabdellati

Physica B: Condensed Matter, 2025, 702, 417007
DOI: 10.1016/j.physb.2025.417007

DFT+U study of Ca doped HgS: Bandgap engineering and optical properties for high-performance photovoltaic application

Yogesh Kumar Sahu, Shrivishal Tripathi and Punya Prasanna Paltani

Solar Energy, 2025, 300, 113701
DOI: 10.1016/j.solener.2025.113701

Inorganic lead-free double perovskites for eco-friendly energy conversion technology

Kailash Rangar, Kanchan Rawat, Shivanika Tariyal, Kamal Nayan Sharma, Kishor Kumar, Ushma Ahuja, Amit Soni and Jagrati Sahariya

J Mater Sci: Mater Electron, 2025, 36
DOI: 10.1007/s10854-025-16271-z

Computational study of narrow bandgap double halide perovskites Rb2TlRhX6 (X=Cl, Br, I) for energy harvesting applications

Shahid M Ramay, Anwar ul Haq, Muhammad Amin, Usma Aslam, Tahir Mushtaq, Athar Hanif, Muhammad Yaseen and Abubaker Ahmed Siddig

Phys. Scr., 2024, 99, 125965
DOI: 10.1088/1402-4896/ad9098

Anthracenyl chalcone: a promising anticancer agent—structural and molecular docking studies

Dian Alwani Zainuri, Nurfatin Najihah Nor Hashim, Nurul Syuhada Affandi, Nurfatiha Juliana Jamsari and Ibrahim Abdul Razak

Eur. Phys. J. B, 2024, 97
DOI: 10.1140/epjb/s10051-024-00822-0

A DFT analysis of enhanced structural, mechanical, elastic tensor analysis, optical, electronic, thermoelectric and magnetic characteristics of X2ScHgCl6 (X=Cs, Rb)

Nasarullah, Mubashar Nazar, Syed Muhammad Kazim Abbas Naqvi, Gamil A.A.M. Al-Hazmi and Yazen M. Alawaideh

Journal of Physics and Chemistry of Solids, 2025, 201, 112637
DOI: 10.1016/j.jpcs.2025.112637