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RESEARCH PAPER · Computational Condensed Matter · 2025

A DFT analysis on the electronic, mechanical, optical, elastic, structural and thermodynamic properties of XBiNb2O7 (X = Cs, Rb, K and Na) for photovoltaic applications

Nawishta Jabeen, Seemab Zafar, Ahmad Hussain, Abdulqadir Ismail Abdullah, Abhinav Kumar, Hasnat Ahmad

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A DFT analysis on the electronic, mechanical, optical, elastic, structural and thermodynamic properties of XBiNb2O7 (X = Cs, Rb, K and Na) for photovoltaic applicationsOriginalExploring Layered Ruddlesden-Popper Structures for High-Performance Energy Devices10Computational study of structural, optical, and mechanical properties of orthorhombic X4Ti3O12 (X = Bi, La, Sc, and Y) for photovoltaic applications5Theoretically explore XRD analysis and multi-functional properties of Ruddlesden popper phase family member Sr2XO4 (X = Ce, Hf, Ti and Zr) for photovoltaic applications11Theoretical Investigation of the Static Behavior of Various Compositions of Layered Quaternary Oxysulfide Compounds, A New Possibility for Next-Generation Supercapacitive Energy Devices2Structural and multifunctional properties of elpasolite-type K2XInI6 (X = Li, Na, K and Cs) compounds for photovoltaic applications3DFT-based study of structural, mechanical, electronic, thermodynamic, and optical properties of wide band gap RbSrX3(X=F, Cl, Br, I) Halides: Promising materials for optoelectronic applications7Hydrogen Storage Capacity and Optoelectronic Response of Mechanically and Thermally Stable Lithium-Based Tetrahydrates (LiXH4, X = B, Al, Mn), a DFT Approach18Exploring the hydrogen energy storage potential of alkali metal tetrahydrometallates through first-principles analysis5Lanthanum hexahydrometallates as promising candidates for hydrogen storage and optoelectronic devices, based on DFT analysis5First-principles insight of CaXH5 (X = Al, Ga, B) hydrides for possible potentials in UV-harvesting and hydrogen storage applications6Unveiling the structural and functional properties of Ba2XGe2O7 melilite phases for advanced photovoltaic devices2Probing the Charge Density and Physical Properties of Perovskite‐Derived Alkaline Oxy‐Fluoride Compounds for Supercapacitor Applications2Probing the structural, mechanical, electronic, thermodynamic, and optical properties of K3TO (T = Cu, Ag, Au) Antiperovskites for optoelectronic applications using the DFT framework2Exploring the Structural, Thermodynamic, Optoelectronic, and Mechanical Properties of Nitrogen‐Based Oxohalide Semiconductors for Solar Energy Devices2Comprehensive analysis of structural, mechanical, electronic, optical, and thermodynamic properties of an alternative semiconductor: Ti2MnCoS2 double half Heusler2A comprehensive DFT analysis of multifunctional properties for Sr2XH7 (X=B, Ga and Al) hydrides to be utilized in hydrogen storage and optoelectronic applications4Revealing the Multifunctionality of Quaternary Oxyfluorides ( X ScO 2 F, X = Ba, Sr, Ca, and Ra) Through First‐Principles for Future‐Ready Flexible Photovoltaics2Hybrid digital twin and physics-informed surrogate optimization for dynamic power-to-methanol under renewable intermittency1DFT‐Based Investigation of Physical Properties for Multifunctional Potential and Hydrogen Storage Application of Lithium‐Based Triel LiX 3 H 8 (X = B, Al, Ga, In) Hydrides0Design and exploration of LiSc-based tetrahydro complex hydrides for advanced hydrogen storage and energy applications1Mechanical stability and multifunctional analysis of amide-hydride family compounds for optoelectronic and hydrogen storage applications2First-principles analysis of the physical attributes of X2LiTlCl6 (X = Na, K, Rb) double perovskites: Implications for optoelectronic applications1Demonstration of High Optical Conductivity, Thermoelectric Potential and Mechanical Stability of Newly Predicted Ruddlesden–Popper Cerates Compounds for Plasmonic and Optoelectronic Applications0Iron oxide-graphene cathode drives efficient electro-Fenton removal of ciprofloxacin from hospital wastewater0

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24 direct citing papers saved.

  1. Exploring Layered Ruddlesden-Popper Structures for High-Performance Energy Devices

    Inorganics · 2025-06-17

    Ahmad Hussain, Seemab Zafar, Nawishta Jabeen, Muhammad Usman Khan, Imtiaz Ahmad Khan, Mahmoud Mohamed Hessien

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  2. Computational study of structural, optical, and mechanical properties of orthorhombic X4Ti3O12 (X = Bi, La, Sc, and Y) for photovoltaic applications

    AIP Advances · 2025-07-01

    Ahmad Hussain, Nawishta Jabeen, Ali Yaqoob, Omer Musa, Safaa N. Abdou

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  3. Theoretically explore XRD analysis and multi-functional properties of Ruddlesden popper phase family member Sr2XO4 (X = Ce, Hf, Ti and Zr) for photovoltaic applications

    Chemical Physics · 2025-07-01

    Ahmad Hussain, Hasnat Ahmad, Nawishta Jabeen, Seemab Zafar, Irfan Haider, Adel Qlayel Alkhedaide

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  4. Theoretical Investigation of the Static Behavior of Various Compositions of Layered Quaternary Oxysulfide Compounds, A New Possibility for Next-Generation Supercapacitive Energy Devices

    NANO · 2025-08-27

    Ahmad Hussain, Nawishta Jabeen, Ali Yaqoob, Aseel Smerat

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  5. Structural and multifunctional properties of elpasolite-type K2XInI6 (X = Li, Na, K and Cs) compounds for photovoltaic applications

    Computational Condensed Matter · 2025-08-31

    Nawishta Jabeen, Seemab Zafar, Ahmad Hussain, Fakhra un Nisa, Aseel Smerat, Nidhal Ben Khedher

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  6. DFT-based study of structural, mechanical, electronic, thermodynamic, and optical properties of wide band gap RbSrX3(X=F, Cl, Br, I) Halides: Promising materials for optoelectronic applications

    Journal of Physics and Chemistry of Solids · 2025-09-04

    Tehreem Fatima, Abdul Waheed Anwar, Shafqat Nabi, Abid Ali, M. Basit Shakir, Shahid Ali, Umer Javed, Sumiya Shaheen, Sagheer Ahmad

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  7. Hydrogen Storage Capacity and Optoelectronic Response of Mechanically and Thermally Stable Lithium-Based Tetrahydrates (LiXH4, X = B, Al, Mn), a DFT Approach

    Crystals · 2025-11-16

    Ahmad Hussain, Nawishta Jabeen, Ali Yaqoob, Aseel Smerat, Muhammad Adnan Qaiser, Naflaa A. Aldawsari

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  8. Exploring the hydrogen energy storage potential of alkali metal tetrahydrometallates through first-principles analysis

    Modern Physics Letters B · 2025-11-17

    Ahmad Hussain, Ali Yaqoob, Nawishta Jabeen, Aseel Smerat, Hamdy Khamees Thabet

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  9. Lanthanum hexahydrometallates as promising candidates for hydrogen storage and optoelectronic devices, based on DFT analysis

    Modern Physics Letters B · 2025-11-17

    Ahmad Hussain, Nawishta Jabeen, Seemab Zafar, Sajid Nawaz Malik, Nidhal Ben Khedher, Aseel Smerat

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  10. First-principles insight of CaXH5 (X = Al, Ga, B) hydrides for possible potentials in UV-harvesting and hydrogen storage applications

    Journal of Physics and Chemistry of Solids · 2025-12-01

    Imtiaz Ahmad Khan, Ali Yaqoob, Nawishta Jabeen, Ahmad Hussain, Aseel Smerat, Hamdy Khamees Thabet

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  11. Unveiling the structural and functional properties of Ba2XGe2O7 melilite phases for advanced photovoltaic devices

    AIP Advances · 2025-12-01

    Seemab Zafar, Nawishta Jabeen, Ahmad Hussain, Omer Musa, Aseel Smerat, Hamada Hassan Amer, Nidhal Ben Khedher

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  12. Probing the Charge Density and Physical Properties of Perovskite‐Derived Alkaline Oxy‐Fluoride Compounds for Supercapacitor Applications

    Surface and Interface Analysis · 2025-12-12

    Nawishta Jabeen, Seemab Zafar, Ahmad Hussain, Aseel Smerat

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

    Inorganic Chemistry Communications · 2025-12-29

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

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  14. Exploring the Structural, Thermodynamic, Optoelectronic, and Mechanical Properties of Nitrogen‐Based Oxohalide Semiconductors for Solar Energy Devices

    Crystal Research and Technology · 2026-02-01

    Ahmad Hussain, Seemab Zafar, Nawishta Jabeen, Aseel Smerat, Khalil Hajlaoui

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  15. Comprehensive analysis of structural, mechanical, electronic, optical, and thermodynamic properties of an alternative semiconductor: Ti2MnCoS2 double half Heusler

    Journal of Materials Science · 2026-02-03

    Meryem Yurt, Evren Görkem Özdemir, Wisam Ayad Ahmed Ahmed, H. A. Rahnamaye Aliabad

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  16. A comprehensive DFT analysis of multifunctional properties for Sr2XH7 (X=B, Ga and Al) hydrides to be utilized in hydrogen storage and optoelectronic applications

    Journal of Sol-Gel Science and Technology · 2026-02-05

    Ahmad Hussain, Seemab Zafar, Fanila Gul, Nawishta Jabeen, Aseel Smerat, Omer Musa, Hamdy Khamees Thabet

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  17. Revealing the Multifunctionality of Quaternary Oxyfluorides ( X ScO 2 F, X = Ba, Sr, Ca, and Ra) Through First‐Principles for Future‐Ready Flexible Photovoltaics

    ChemistrySelect · 2026-03-01

    Nawishta Jabeen, Seemab Zafar, Ahmad Hussain, Aseel Smerat, Hamdy Khamees Thabet, Nidhal Ben Khedher

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  18. Hybrid digital twin and physics-informed surrogate optimization for dynamic power-to-methanol under renewable intermittency

    International Journal of Chemical Reactor Engineering · 2026-04-01

    Q. Alkhawlani, Salah Sabeeh, Feryal Ibrahim Jabbar, Sameer Algburi, Hadi Hakami, Saiful Islam

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  19. DFT‐Based Investigation of Physical Properties for Multifunctional Potential and Hydrogen Storage Application of Lithium‐Based Triel LiX 3 H 8 (X = B, Al, Ga, In) Hydrides

    ChemistrySelect · 2026-04-30

    Nawishta Jabeen, Ali Yaqoob, Ahmad Hussain, Aseel Smerat, Ghada A. Alsawah

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  20. Design and exploration of LiSc-based tetrahydro complex hydrides for advanced hydrogen storage and energy applications

    Modern Physics Letters B · 2026-06-03

    Seemab Zafar, Ahmad Hussain, Mohamed E. Khalifa, Nawishta Jabeen, Aseel Smerat, Hany M. Mohamed, Salah M. El‐Bahy

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  21. Mechanical stability and multifunctional analysis of amide-hydride family compounds for optoelectronic and hydrogen storage applications

    International Journal of Hydrogen Energy · 2026-06-15

    Nawishta Jabeen, Seemab Zafar, Ahmad Hussain, Aseel Smerat

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  22. First-principles analysis of the physical attributes of X2LiTlCl6 (X = Na, K, Rb) double perovskites: Implications for optoelectronic applications

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    Hudabia Murtaza, Mohamed Ahmed Habib, Quratul Ain, Ahmed B. M. Ibrahim, Junaid Munir

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  23. Demonstration of High Optical Conductivity, Thermoelectric Potential and Mechanical Stability of Newly Predicted Ruddlesden–Popper Cerates Compounds for Plasmonic and Optoelectronic Applications

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  24. Iron oxide-graphene cathode drives efficient electro-Fenton removal of ciprofloxacin from hospital wastewater

    Journal of Water Process Engineering · 2026-09-26

    Q. Alkhawlani, Javed Khan Bhutto, Salah Sabeeh, Eyad Radwan, Thafasalijyas Vayalpurayil, Saiful Islam, Sameer Algburi

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