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RESEARCH ARTICLE · Computational Condensed Matter · 2021

First-principles study of opto-electronic and thermoelectric properties of SrCdSnX4 (X=S, Se, Te) alkali metal chalcogenides

Muhammad Irfan, Sikander Azam, Alaa Dahshan, Issam El Bakkali, Khalid Nouneh

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First-principles study of opto-electronic and thermoelectric properties of SrCdSnX4 (X=S, Se, Te) alkali metal chalcogenidesOriginalFirst-principles calculations to investigate structural, magnetic, optical, electronic and thermoelectric properties of X2MgS4(X=Gd, Tm) spinel sulfides49First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals10Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na 2 YCuX 6 (X = Br, Cl) halide double perovskites50Optical characterization and dispersion discussions of the novel thermally evaporated thin a-S50-xGe10CdxTe40 films76Tuned optoelectronic and thermoelectric properties of TIMX2 through M=Ga,In X=S,Se,Te intercalation7Energy storehouse and a remarkable photocatalyst: Al 2 S 3 /Cu 2 S/Ni 17 S 18 thin film as supercapacitor electrode and pollutants degradation15Er2S3:Ni3S4:Co9S8 thin film as a sustainable bifunctional material for simultaneous supercapacitive energy storage and photocatalytic degradation21Exploring the dual functionality of Er2S3:Al2S3:NiS2 thin film as supercapacitor electrode and photocatalyst for efficient energy storage and pollutant degradation16Investigations on the thermoelectric and thermodynamic properties of quaternary coinage metal HgSBr6CoS 2 :Ni 17 S 18 :Al 2 S 3 thin film as supercapacitor electrode for astounding energy storage and explicit photocatalyst for pollutants degradation7Exploring optoelectronic synergy for sustainable energy and cleaner environments: utilizing ZrS3:MnS2:Ni9S8 thin film for dual-function supercapacitors and photocatalytic degradation9Flexible Anionic Groups‐Activated Structure Dissymmetry for Strong Nonlinearity in Ln 2 Ae 3 M IV 3 S 12 Family16Advancing energy and water solutions: Unleashing the potential of Nd2S3:Ni9S8 thin film for supercapacitors and sustainable water purification1Computational Exploration of Cs2limox6 (X=Cl, I) Halide Double Perovskites: Unveiling Energy Storage Potentials2Exploring the Photocatalytic and Supercapacitive Potential of CuZr2S4 Thin Films: A Key to Cleaner and Safer Environments5Transforming energy and water landscapes with MnS2 : Ni9S8 : Co3S4 : A promising paradigm for a sustainable future4Empowering energy‐water nexus with cutting‐edge MnS2 : CoS : Al2S3 thin film deposited through physical vapour deposition4Ultraviolet active novel chalcogenides BAlTe 2 (B = Rb, Cs): the structural, optoelectronic, mechanical, and vibrational properties for energy harvesting applications through first principles approach13From energy to environmental solutions: Harnessing ZrS:BaS:Ni9S8 thin film for supercapacitor and water purification9Computational exploration of Cs2LiMoX6 (X=Cl, I) halide double perovskites: Unveiling energy storage potentials36Computational study of the structural, electronic, optical, and thermoelectric properties of (Ag, B, I) doped Cs2PdBr6 compound1Review of Chalcogenide-Based Materials for Low-, Mid-, and High-Temperature Thermoelectric Applications43DFT insight into the phase stability, optoelectronic, elastic, vibrational, and thermodynamic properties of metal chalcogenides RbKM (M = S, Se, Te) for energy harvesting technology12Empowering progress: unraveling the promising capabilities of Cu2S:ZnS:NiS2 trimetal sulphide thin films2First principles investigations of chalcogenides perovskites for optoelectronic applications15DFT‐Based Investigation of Electronic, Optical, and Thermoelectric Properties of TaCu 3 X 4 (X = S, Se, Te) Chalcogenides for Optoelectronic and Energy Applications5Elaboration and characterization of cobalt sulfide thin film for photoelectrochemical CO2 conversion5Unlocking Stability and Efficiency in Double Inorganic Halide Perovskite Cs2KMoX6 (X = Cl, I) Materials Through First Principles Study12Exploring the Structural, Electronic, Optical, Thermoelectric and Thermodynamic Properties of Tl-based Chalcogenide Perovskites ATlS3 (A = Sc, Y, La, Lu)2Multifunctional Properties of Rare Earth Doped AlXO₂ Delafossites for Energy Applications0Designing Stable Intermetallic Zr6MTe2 (M = Co, Ni) Materials: DFT Insights into Electronic Structure, Plasmonic Response, and Thermoelectric Transport4Ab Initio Study of Dynamically Stable Sc2SrX4 (X = S, Se): Promising Ternary Chalcogenides for Green Energy Harvesting2Next-Gen II–VI Semiconductor Allotropes: Unlocking Stability and Superior Thermoelectrics via First-Principles Calculations2First-principles investigation of VCu3X4 (X = S, Se, Te) chalcogenides for high-performance optoelectronic and thermoelectric devices1Lead‐Free Halide Double Perovskites Cs 2 KXCl 6 (X = Tl, As): A First‐Principles Study of Electronic, Optical, and Thermoelectric Properties0

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  1. First-principles calculations to investigate structural, magnetic, optical, electronic and thermoelectric properties of X2MgS4(X=Gd, Tm) spinel sulfides

    Journal of Physics and Chemistry of Solids · 2022

    Mubashir Nazar, Nasarullah, Shatha A. Aldaghfag, Muhammad Shahzad Yaseen, Mudassir Ishfaq, Rasheed Ahmad Khera, Saima Noreen, Magda H. Abdellattif

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  2. First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals

    Crystals · 2022

    Sahib Hasan, Paul Rulis, W. Y. Ching

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  3. Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na 2 YCuX 6 (X = Br, Cl) halide double perovskites

    Physica Scripta · 2022

    Nasarullah, Muhammad Zakyas Choudary, Shatha A. Aldaghfag, Misbah Misbah, Muhammad Shahzad Yaseen, Mubashir Nazar, Riadh Neffati

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  4. Optical characterization and dispersion discussions of the novel thermally evaporated thin a-S50-xGe10CdxTe40 films

    Applied Physics A · 2022

    Ahmed Saeed Hassanien, Kamal Abdel-Nabi Aly, Halemah Ibrahim Elsaeedy, Aminah Alqahtani

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  5. Tuned optoelectronic and thermoelectric properties of TIMX2 through M=Ga,In X=S,Se,Te intercalation

    Chalcogenide Letters · 2023

    I. Ur Rahman, Mahmood Khalid, M. Aamer, F. Ali, M. U. Javed, Qaiser Rafiq, Muhammad Jawad, T. Raouf Qureshi, Muhammad Irfan, Sikander Azam

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  6. Energy storehouse and a remarkable photocatalyst: Al 2 S 3 /Cu 2 S/Ni 17 S 18 thin film as supercapacitor electrode and pollutants degradation

    Surface Engineering · 2023

    Mahwash Mahar Gul, Khuram Shahzad Ahmad

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  7. Er2S3:Ni3S4:Co9S8 thin film as a sustainable bifunctional material for simultaneous supercapacitive energy storage and photocatalytic degradation

    Materials Science and Engineering B · 2023

    Mahwash Mahar Gul, Khuram Shahzad Ahmad, Suliman ahmed Alderhami, Andrew Guy Thomas, Yasser T. Alharbi, Laila Almanqur

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  8. Exploring the dual functionality of Er2S3:Al2S3:NiS2 thin film as supercapacitor electrode and photocatalyst for efficient energy storage and pollutant degradation

    Journal of materials research/Pratt's guide to venture capital sources · 2023

    Mahwash Mahar Gul, Khuram Shahzad Ahmad, Yasser T. Alharbi, Andrew Guy Thomas, Suliman ahmed Alderhami, Laila Almanqur

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  9. Investigations on the thermoelectric and thermodynamic properties of quaternary coinage metal HgSBr

    Heliyon · 2023

    Hariharan M, R.D. Eithiraj

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  10. CoS 2 :Ni 17 S 18 :Al 2 S 3 thin film as supercapacitor electrode for astounding energy storage and explicit photocatalyst for pollutants degradation

    Advanced Composite Materials · 2023

    Mahwash Mahar Gul, Khuram Shahzad Ahmad, Suliman ahmed Alderhami, Andrew Guy Thomas, Yasser T. Alharbi, Laila Almanqur

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  11. Exploring optoelectronic synergy for sustainable energy and cleaner environments: utilizing ZrS3:MnS2:Ni9S8 thin film for dual-function supercapacitors and photocatalytic degradation

    Chemical Papers · 2023

    Mahwash Mahar Gul, Khuram Shahzad Ahmad, Andrew Guy Thomas, Laila Almanqur, Suliman ahmed Alderhami, Yasser T. Alharbi

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  12. Flexible Anionic Groups‐Activated Structure Dissymmetry for Strong Nonlinearity in Ln 2 Ae 3 M IV 3 S 12 Family

    Small · 2023

    Jingjing Xu, Yan Xiao, Kui Wu, Bingbing Zhang, Dazhi Lu, Haohai Yu, Huaijin Zhang

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  13. Advancing energy and water solutions: Unleashing the potential of Nd2S3:Ni9S8 thin film for supercapacitors and sustainable water purification

    Asia-Pacific Journal of Chemical Engineering · 2023

    Mahwash Mahar Gul, Khuram Shahzad Ahmad, Andrew Guy Thomas, Ammar Mohamed TIGHEZZA

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  14. Computational Exploration of Cs2limox6 (X=Cl, I) Halide Double Perovskites: Unveiling Energy Storage Potentials

    SSRN Electronic Journal · 2024

    Mr. Nasarullah, Mubashir Nazar, Muhammad Sajid

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  15. Exploring the Photocatalytic and Supercapacitive Potential of CuZr2S4 Thin Films: A Key to Cleaner and Safer Environments

    physica status solidi (a) · 2024

    Mahwash Mahar Gul, Khuram Shahzad Ahmad, Andrew Guy Thomas, Mohamed Abdelaty Habila

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  16. Transforming energy and water landscapes with MnS2 : Ni9S8 : Co3S4 : A promising paradigm for a sustainable future

    Journal of the Chinese Chemical Society · 2024

    Mahwash Mahar Gul, Khuram Shahzad Ahmad, Andrew Guy Thomas, Ammar Mohamed TIGHEZZA

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  17. Empowering energy‐water nexus with cutting‐edge MnS2 : CoS : Al2S3 thin film deposited through physical vapour deposition

    The Canadian Journal of Chemical Engineering · 2024

    Mahwash Mahar Gul, Khuram Shahzad Ahmad, Andrew Guy Thomas, Ammar Mohamed TIGHEZZA

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  18. Ultraviolet active novel chalcogenides BAlTe 2 (B = Rb, Cs): the structural, optoelectronic, mechanical, and vibrational properties for energy harvesting applications through first principles approach

    Optical Materials Express · 2024

    Rabail Fatima, R.M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain

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  19. From energy to environmental solutions: Harnessing ZrS:BaS:Ni9S8 thin film for supercapacitor and water purification

    Materials Science and Engineering B · 2024

    Mahwash Mahar Gul, Khuram Shahzad Ahmad, Andrew Guy Thomas, Ammar Mohamed TIGHEZZA

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  20. Computational exploration of Cs2LiMoX6 (X=Cl, I) halide double perovskites: Unveiling energy storage potentials

    Physica B Condensed Matter · 2024

    Nasarullah, Rabaa Bousbih, Muhammad Sajid, Talha Sattar, Ali S. Alshomrany, Sarah Alharthi, Mohammed A. Amin, Yaser Abdel-Moemen El-Badry, Mohamed Shaban, Arsalan Ahmad, Mubashir Nazar

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  21. Computational study of the structural, electronic, optical, and thermoelectric properties of (Ag, B, I) doped Cs2PdBr6 compound

    Physica Scripta · 2024

    Amina Boubekraoui, Meryem Ziati, Hamid Ez-zahraouy A

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  22. Review of Chalcogenide-Based Materials for Low-, Mid-, and High-Temperature Thermoelectric Applications

    Journal of Electronic Materials · 2024

    Suchitra Puthran, Ganesh Shridhar Hegde, Ashwatha Narayana Prabhu

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  23. DFT insight into the phase stability, optoelectronic, elastic, vibrational, and thermodynamic properties of metal chalcogenides RbKM (M = S, Se, Te) for energy harvesting technology

    Materials Science in Semiconductor Processing · 2024

    Rabail Fatima, R.M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain

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  24. Empowering progress: unraveling the promising capabilities of Cu2S:ZnS:NiS2 trimetal sulphide thin films

    Frontiers of Materials Science · 2024

    Mahwash Mahar Gul, Khuram Shahzad Ahmad, Andrew Guy Thomas, Mohamed Abdelaty Habila

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  25. First principles investigations of chalcogenides perovskites for optoelectronic applications

    Journal of materials research/Pratt's guide to venture capital sources · 2024

    Maha Naeem, Nawaz Muhammad, Ghulam Murtaza, Hafiz Hamid Raza, Hafiz Irfan Ali

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  26. DFT‐Based Investigation of Electronic, Optical, and Thermoelectric Properties of TaCu 3 X 4 (X = S, Se, Te) Chalcogenides for Optoelectronic and Energy Applications

    International Journal of Energy Research · 2025

    Issam El Bakkali, Abdelali Talbi, Mohamed Louzazni, Amina Lemnawar, Khalid Nouneh

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  27. Elaboration and characterization of cobalt sulfide thin film for photoelectrochemical CO2 conversion

    Journal of materials research/Pratt's guide to venture capital sources · 2025

    Sabiha Anas Boussaa, L. Talbi, K. Benfadel, Yahia OUADAH, A. Boukezzata, D. Allam, S. Hocine, Ouahiba Bouchelaghem, Abdallah Trad Khodja, Messaouda Ayachi, Maifi Lyes, Amar Manseri, S. Kaci

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  28. Unlocking Stability and Efficiency in Double Inorganic Halide Perovskite Cs2KMoX6 (X = Cl, I) Materials Through First Principles Study

    Journal of Inorganic and Organometallic Polymers and Materials · 2025

    Masoofa Akhtar, Mubashir Nazar, Muhammad Sajid, Nasarullah, Gamil A.A. Al‐Hazmi, Khamael Mohammed Abualnaja, Muhammad Faizan, Basit Qayyum, Yazen M. Alawaideh

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  29. Exploring the Structural, Electronic, Optical, Thermoelectric and Thermodynamic Properties of Tl-based Chalcogenide Perovskites ATlS3 (A = Sc, Y, La, Lu)

    Journal of Inorganic and Organometallic Polymers and Materials · 2025

    Maha Naeem, Nawaz Muhammad, G. Murtaza, Hafiz Irfan Ali, Imed Boukhris, Ahmad Usman, Thamraa M. Alshahrani

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  30. Multifunctional Properties of Rare Earth Doped AlXO₂ Delafossites for Energy Applications

    Brazilian Journal of Physics · 2025

    N. M. A. Hadia, Meshal Alzaid, Mohamed Fathy Hasaneen, W. S. Mohamed, Muhammad Irfan, Emad M. Ahmed, Hesham M.H. Zakaly

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  31. Designing Stable Intermetallic Zr6MTe2 (M = Co, Ni) Materials: DFT Insights into Electronic Structure, Plasmonic Response, and Thermoelectric Transport

    Journal of Electronic Materials · 2025

    Muhammad Tauqeer, Tauseef Anwar, Sana Ullah Asif

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  32. Ab Initio Study of Dynamically Stable Sc2SrX4 (X = S, Se): Promising Ternary Chalcogenides for Green Energy Harvesting

    Journal of Electronic Materials · 2026

    Ahmad Iffat Ali, Abd Ullah, Danyal Khan, Mamoon Ur Rasheed, Tanveer Ahmad, Muhammad Jawad, Imran Shakir

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  33. Next-Gen II–VI Semiconductor Allotropes: Unlocking Stability and Superior Thermoelectrics via First-Principles Calculations

    The Journal of Physical Chemistry C · 2026

    Pandiarajan Devi, P. Murugan

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  34. First-principles investigation of VCu3X4 (X = S, Se, Te) chalcogenides for high-performance optoelectronic and thermoelectric devices

    Physics Open · 2026

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  35. Lead‐Free Halide Double Perovskites Cs 2 KXCl 6 (X = Tl, As): A First‐Principles Study of Electronic, Optical, and Thermoelectric Properties

    Advanced Theory and Simulations · 2026

    Muhammad Naeem Tabassam, Han Zhang, Kiran Riaz, Weidong Liao, Taojian Fan

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