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RESEARCH PAPER · Journal of Inorganic and Organometallic Polymers and Materials · 2025

Lead-Free Double Halide Perovskite Compounds: Unveiling the Structural, Optoelectronic, and Transport Properties of A2TlRhF6 (A = K, Rb) for Robust and Sustainable Green Energy Applications

Abrar Nazir, Arti Saxena, Ejaz Ahmad Khera, Mumtaz Manzoor, Ramesh Sharma, Ahmed Ahmed Ibrahim, Mohammed A. El-Meligy, Barno Sayfutdinovna Abdullaeva

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Lead-Free Double Halide Perovskite Compounds: Unveiling the Structural, Optoelectronic, and Transport Properties of A2TlRhF6 (A = K, Rb) for Robust and Sustainable Green Energy ApplicationsOriginalFirst-principles study of lead-free flouro double perovskites A2LiAsF6 (A = Na, K) for optoelectronic and renewable energy applications11A DFT study of Alkaline-earth-metal-doped Hf1 − xAxO2(A = Be, Mg, Ca) for photovolataic applications2A Comprehensive DFT Analysis of Novel Vacancy-Ordered Double Perovskites Na2SnX6 (X = Br, I) for the Opto-electronic and Thermoelectric Properties Applications8Exploring the Multifunctional Properties of Novel Full-Heusler AcCuZ2 (Z = Se, Te) for High-Efficiency Photovoltaic and Renewable Energy Technologies4Probing the physical attributes of calcium-based perovskites for ACaI3 (A = Li and Na) perovskites for next-generation renewable energy devices via TB-mBJ approach5A comprehensive density functional theory screening on optoelectronic and thermoelectric properties of the lead-free halide vacancy ordered double perovskite Tl2HfZ6 (Z = Cl, Br)3Comprehensive first-principles investigation of electronic, optical, thermoelectric, and mechanical properties of Cs₂ZAuF₆ (Z = In, Tl) double perovskites for sustainable energy conversion6A first principles based analysis of K2XMoF6 (X = Au, Cs) lead-free double perovskites: exploring their physical properties2Exploring photovoltaic device-level study of K2XAuCl6 (X = Al, Ga) double perovskites using DFT and SCAPS-1D approach10Common errors in BoltzTraP-based calculations4First-principles insights into niobate-tantalate double perovskites (K2NbTaO6 and Rb2NbTaO6) for green energy applications2Numerical and machine learning approaches for efficiency optimization of lead-free Rb2LiGaI6 double perovskite solar cells2Exploring the elastic, optoelectronic, and thermoelectric properties of a lead-free double perovskite KBaTeBiO6 via first-principles methods3Exploring the semiconductor character of Z2SbAuF6 (Z=K, Rb) halide double perovskites for the latest technology applications3Influence of Calcination Temperature on SnO2 Bandgap and Its Impact on Double Absorber Perovskite Solar Cell Efficiency1High‐Performance Double Perovskites of A 2 MgGeI 6 (A = K, Rb) Structural, Electronic, Mechanical, Thermodynamic and Thermoelectric Aspects for Next‐Generation Renewable Energy Devices2Density Functional Theory Analysis on the Multifunctional Attributes of Narrow Bandgap Half-Heusler alloys NiHfZ (Z = Si and Ge) via TB-mBJ Approach0DFT and machine learning investigation of lead-free SiBaX3 (X = Br, I) perovskites for optoelectronic and thermoelectric applications2Tuning the structural, optoelectronic, and thermoelectric performance of cesium based double perovskite halide under hydrostatic pressure0Structural, mechanical, optoelectronic, and photocatalytic properties of lead-free A2NaAsI6 (A = K, Rb, and Cs) double perovskites for solar water splitting and CO2 reduction0

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  1. First-principles study of lead-free flouro double perovskites A2LiAsF6 (A = Na, K) for optoelectronic and renewable energy applications

    Materials Science and Engineering B · 2025-03-15

    Nazia Iram, Ramesh Sharma, Soumaya Gouadria, Abhinav Kumar, Mohammed Asiri

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  2. A DFT study of Alkaline-earth-metal-doped Hf1 − xAxO2(A = Be, Mg, Ca) for photovolataic applications

    Journal of Electroceramics · 2025-04-07

    Abrar Nazir, Ali B.M. Ali, Ejaz Ahmad Khera, Mudassar Ameen, Mumtaz Manzoor, Sadaf Sahid, V. Revathi, Mohamed Kallel, Shoira Bobonazarovna Formanova, Ramesh Sharma

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  3. A Comprehensive DFT Analysis of Novel Vacancy-Ordered Double Perovskites Na2SnX6 (X = Br, I) for the Opto-electronic and Thermoelectric Properties Applications

    Journal of Inorganic and Organometallic Polymers and Materials · 2025-05-28

    Anjali Kumari, Ali B.M. Ali, Jisha Annie Abraham, Abhishek Kumar Mishra, Mohamed Kallel, Walid Mahmoud Shewakh, Shoira Bobonazarovna Formanova, Ramesh Sharma

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  4. Exploring the Multifunctional Properties of Novel Full-Heusler AcCuZ2 (Z = Se, Te) for High-Efficiency Photovoltaic and Renewable Energy Technologies

    Journal of Electronic Materials · 2025-08-08

    Abrar Nazir, Aparna Dixit, Ali B.M. Ali, Ejaz Ahmad Khera, Mumtaz Manzoor, Ramesh Sharma, Sabirov Sardor, Hayitov Abdulla Nurmatovich, Sattam Al Otaibi, Khaled Althubeiti

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  5. Probing the physical attributes of calcium-based perovskites for ACaI3 (A = Li and Na) perovskites for next-generation renewable energy devices via TB-mBJ approach

    Journal of Electroceramics · 2025-08-16

    Abrar Nazir, Refka Ghodhbani, Ejaz Ahmad Khera, Mumtaz Manzoor, Sabirov Sardor, Hayitov Abdulla Nurmatovich, Ramesh K. Sharma, Imed Boukhris

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  6. A comprehensive density functional theory screening on optoelectronic and thermoelectric properties of the lead-free halide vacancy ordered double perovskite Tl2HfZ6 (Z = Cl, Br)

    Multiscale and Multidisciplinary Modeling Experiments and Design · 2025-09-15

    Nazia Iram, Aparna Dixit, Ramesh K. Sharma, Javed Ahmad, Areej Fatima, Mumtaz Manzoor

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  7. Comprehensive first-principles investigation of electronic, optical, thermoelectric, and mechanical properties of Cs₂ZAuF₆ (Z = In, Tl) double perovskites for sustainable energy conversion

    Polyhedron · 2025-10-10

    Sarika Bajpai, Ali B.M. Ali, Preeti Kumari, Sabirov Sardor, Hayitov Abdulla Nurmatovich, Imen Kebaïli, Fatemah Farraj Alharbi, A. J. A. Moayad, Ramesh K. Sharma

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  8. A first principles based analysis of K2XMoF6 (X = Au, Cs) lead-free double perovskites: exploring their physical properties

    Multiscale and Multidisciplinary Modeling Experiments and Design · 2025-10-11

    Iftikhar Ahmed, Khamael Mohammed Abualnaja, Sadia Murtaza, Calvyn Travis Howells, Muhammad Faizan

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  9. Exploring photovoltaic device-level study of K2XAuCl6 (X = Al, Ga) double perovskites using DFT and SCAPS-1D approach

    Journal of Computational Electronics · 2025-10-14

    Deepa Thakur, Aparna Dixit, Jisha Annie Abraham, Soni Mishra, Abhishek Kumar Mishra, Jaya Madan, Rahul Pandey, Nikhil Shrivastav, Ramesh K. Sharma

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  10. Common errors in BoltzTraP-based calculations

    Computational Materials Science · 2025-11-17

    Øven A. Grimenes, Kristian Berland

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

    Computational Condensed Matter · 2025-12-02

    Ouendadji Salima, Aissani Ali, F. El Haj Hassan, Lakhdar Benahmedi, Aouati Redha, Djaaboube Halima

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  12. Numerical and machine learning approaches for efficiency optimization of lead-free Rb2LiGaI6 double perovskite solar cells

    Inorganic Chemistry Communications · 2025-12-03

    Md Rafiur Rahman Rowdra, Khairul Islam Atol, Sharmin Jahan Hossain, Naimur Rahman, Iqra Mamoon, Md. Ferdous Rahman, Md. Dulal Haque

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  13. Exploring the elastic, optoelectronic, and thermoelectric properties of a lead-free double perovskite KBaTeBiO6 via first-principles methods

    Multiscale and Multidisciplinary Modeling Experiments and Design · 2025-12-08

    Hansraj Karwasara, Aparna Dixit, Jisha Annie Abraham, Mumtaz Manzoor, Ramesh K. Sharma, Ekta Jain, Amit Soni

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  14. Exploring the semiconductor character of Z2SbAuF6 (Z=K, Rb) halide double perovskites for the latest technology applications

    Materials Chemistry and Physics · 2026-03-20

    Iftikhar Ahmed, Amina Gilani, Calvyn Travis Howells, Gamil A.A. Al‐Hazmi, Kiran K.S, Junaid Munir, C. Rameshkumar, Tapas Kumar Mohapatra, Sanjeev Kumar, Muhammad Jamil, Erkabay U. Eshchanov, Khushnud Azizjanov

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  15. Influence of Calcination Temperature on SnO2 Bandgap and Its Impact on Double Absorber Perovskite Solar Cell Efficiency

    Journal of Electronic Materials · 2026-04-01

    Nikhil Shrivastav, Dr. Aashish Kumar

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  16. High‐Performance Double Perovskites of A 2 MgGeI 6 (A = K, Rb) Structural, Electronic, Mechanical, Thermodynamic and Thermoelectric Aspects for Next‐Generation Renewable Energy Devices

    Energy Technology · 2026-05-01

    Nazia Iram, Fatma A. Atia, Ansar Ghondal, A C Senthil Kumar, Mohammad A. Zayed, Ramesh Sharma

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  17. Density Functional Theory Analysis on the Multifunctional Attributes of Narrow Bandgap Half-Heusler alloys NiHfZ (Z = Si and Ge) via TB-mBJ Approach

    Silicon · 2026-06-01

    Abrar Nazir, Aparna Dixit, Ejaz Ahmad Khera, Mumtaz Manzoor, Mubashir Hussain, Ramesh Sharma, Sabirov Sardor, Hayitov Abdulla Nurmatovich, Amina Salhi

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  18. DFT and machine learning investigation of lead-free SiBaX3 (X = Br, I) perovskites for optoelectronic and thermoelectric applications

    Physica B Condensed Matter · 2026-07-07

    Yunlong Liu, Ejaz Ahmad Khera, Muhammad Faizan, Saiful Arifin Shafiee, Abrar Nazir, Iqra Rafiq, Qiong Peng, Muhammad Wajdan Jamal, Abdullah R. D. Almohammedi, Afef Dhahbi, Ramesh Sharma

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  19. Tuning the structural, optoelectronic, and thermoelectric performance of cesium based double perovskite halide under hydrostatic pressure

    Discover Nano · 2026-09-11

    Abdullah Javed, Ahmed B. M. Ibrahim, Hudabia Murtaza, Quratul Ain, Junaid Munir, Amna Khan, Mohamed Ahmed Habib, Mokhtar S. S. Al-Salimi

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  20. Structural, mechanical, optoelectronic, and photocatalytic properties of lead-free A2NaAsI6 (A = K, Rb, and Cs) double perovskites for solar water splitting and CO2 reduction

    Physica B Condensed Matter · 2026-10-05

    Ikram Es-saoudi, Houda Jebari, Lahcen Boudad, Hamid Ez-zahraouy A

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