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RESEARCH PAPER · Optical and Quantum Electronics · 2023

First principles quantum analysis of structural, electronic, optical and thermoelectric properties of XCu2GeQ4 (X = Ba, Sr and Q = S, Se) for energy applications

Muhammad Abubakr, Zeesham Abbas, Adeela Naz, H. M. Waseem Khalil, Muhammad Asghar Khan, Honggyun Kim, Karim Khan, Mohamed Ouladsmane, Shania Rehman, Deok‐kee Kim, Muhammad Farooq Khan

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First principles quantum analysis of structural, electronic, optical and thermoelectric properties of XCu2GeQ4 (X = Ba, Sr and Q = S, Se) for energy applicationsOriginalFirst-principles calculations of structural, electronic, optical and thermoelectric properties of doped binary chalcogenides Sn1-xAxSe (A= Au and Ag) for energy applications18Insight into the electronic, optical, and transport properties of novel BaLaCuX3 (X = S, Se, and Te) quaternary chalcogenides17First-principles study of electronic, optical, and thermoelectric properties of KMCuS 3 (M = Th and Sm) quaternary chalcogenides3A first-principles quantum analysis: Tailoring optoelectronic and thermophysical performance of oxygen deficient ceria (Ce1−xTmxO2-δ (Tm= Co, Ni)) for ReRAM and solar cell advancements8First-principles quantum analysis of structural, optoelectronic, thermoelectric and thermodynamic properties of niobium-based pyrochlore oxides A2Nb2O7 (A = Ba, Mg, and Sr) for energy harvesting applications9The enhanced optoelectronic, and thermoelectric nature of novel KXCuS3 (X = Zr, Hf) semiconductors: An inclusive ab-initio study1Density-functional quantum analysis of optoelectronic, elastic, thermodynamic and hydrogen storage properties of AMgH3 (A= be, ca) perovskite-type hydrides: Prospects for clean energy hydrogen-storage fuel and optoelectronic applications106Unveiling the physical properties of RbCu3MSe4 (M = Si, Ge) direct band gap semiconductors: A systematic first-principles study5DFT+U investigation of electronic, optical, and thermoelectric properties of YAuX (X=Si or Ge or Sn) half-Heusler alloys13A comparative study on the impact of cation replacements on the structural, optoelectronic and thermodynamic characteristics of hexafluorides red phosphors Cs2MF6 (M = C, Ge, Pb, Si) using first-principles calculations: a prospect for warm-white LEDs (w-LEDs) applications5Review of Chalcogenide-Based Materials for Low-, Mid-, and High-Temperature Thermoelectric Applications43Investigating the effect of Ca-doping concentration on optical and electronic properties of RaTiO3 for energy applications0Investigating the structural, electronic, optical and thermodynamic properties of ATiO3 (A = Ba, Ca, Ra) for low-cost energy applications17A systematic first-principles quantum analysis of the physical properties of Lead-Free bismuth titanate structures ABi4Ti4O15 (A = Ca, Ba) for low-cost green energy applications3Density functional quantum screening of the structural, electronic, phonon, and thermophysical properties of Cu-based chalcogenides for interface thermal performance and energy applications4DFT Analysis of Transition Metal ( TM ) Substitutions on Cu‐Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy3New stable rare earth Ti-based semiconductor pyrochlore oxides for low-cost energy applications4First principles study of multifunctional properties of Ga- and Tl-based quaternary materials for energy applications5First-Principles Study of Electronic Structure, Optical and Thermoelectric Properties of Quaternary Chalcogenides3Quantum-Engineered LiXO₂ (X = Co, Ni) Delafossites: First-Principles Design of Structural, Optoelectronic, Thermodynamic, and Magnetic Frameworks for Next-Generation Energy Harvesting3Hydrogen storage potential of perovskite hydrides: Ab-initio investigations and prospects for clean hydrogen energy18Systematic Exploration of Electronic, Optical, and Thermoelectric Properties of SrCuXF (X = S, Se) Materials: Employing First-Principles Calculations3First-principles quantum investigations on rare-earth based pyrochlore oxides RE2Th2O7 (RE = Nd, Pr) for optoelectronics, thermoelectric, and spintronics applications1Chalcogenide‐Based Brain‐Inspired Photo‐Synapses for Neuromorphic Vision Sensor: An Experimental and Theoretical Study6Theoretical multifunctional investigations for CsXNb2O7 (X = La, Lu, In and Ga) for next-generation optical devices under visible and UV radiations4Alkali‐Metal Substitution in MCu 3 SiSe 4 (M ═ K, Rb): A First‐Principles Study of Electronic Structure, Bonding, Thermoelectric, and Optical Properties0First-principles investigation of Sr2XAsO6 (X = Al, Ga) double perovskites for optoelectronic, thermoelectric, and photocatalytic energy applications0

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  1. First-principles calculations of structural, electronic, optical and thermoelectric properties of doped binary chalcogenides Sn1-xAxSe (A= Au and Ag) for energy applications

    Journal of Solid State Chemistry · 2023-09-28

    Zeesham Abbas, Kisa Fatima, Sajjad Hussain, Samah Al‐Qaisi, Amna Parveen, Shabbir Muhammad, Aijaz Rasool Chaudhry, Abdullah Godran Al-Sehemi, Muhammad Aslam

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  2. Insight into the electronic, optical, and transport properties of novel BaLaCuX3 (X = S, Se, and Te) quaternary chalcogenides

    Journal of Solid State Chemistry · 2023-12-10

    Muhammad Salman Khan, Banat Gul, Bashir Ahmad, Ammar Mohamed TIGHEZZA, Hijaz Ahmad

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  3. First-principles study of electronic, optical, and thermoelectric properties of KMCuS 3 (M = Th and Sm) quaternary chalcogenides

    RSC Advances · 2024-01-01

    Muhammad Salman Khan, Banat Gul, Abdelhay Salah Mohamed, Faheem Abbas

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  4. A first-principles quantum analysis: Tailoring optoelectronic and thermophysical performance of oxygen deficient ceria (Ce1−xTmxO2-δ (Tm= Co, Ni)) for ReRAM and solar cell advancements

    Materials Today Communications · 2024-01-26

    Shafaat Hussain Mirza, Zeesham Abbas, Sikander Azam, Shabbir Muhammad

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  5. First-principles quantum analysis of structural, optoelectronic, thermoelectric and thermodynamic properties of niobium-based pyrochlore oxides A2Nb2O7 (A = Ba, Mg, and Sr) for energy harvesting applications

    Inorganic Chemistry Communications · 2024-02-01

    Zeesham Abbas, Muhammad Kashif Rasheed, Aminah Alqahtani, Amna Parveen, Muhammad Aslam

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  6. The enhanced optoelectronic, and thermoelectric nature of novel KXCuS3 (X = Zr, Hf) semiconductors: An inclusive ab-initio study

    Optik · 2024-02-02

    Muhammad Salman Khan, Banat Gul, Ghlamallah Benabdellah, Gulzar Khan, Bashir Ahmad, Saikh Mohammad Wabaidur, Ammar Mohamed TIGHEZZA, Hijaz Ahmad

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  7. Density-functional quantum analysis of optoelectronic, elastic, thermodynamic and hydrogen storage properties of AMgH3 (A= be, ca) perovskite-type hydrides: Prospects for clean energy hydrogen-storage fuel and optoelectronic applications

    International Journal of Hydrogen Energy · 2024-02-19

    Zeesham Abbas, Zeeshan Zafar, Hafiz Hamid Raza, Amna Parveen, Shoyebmohamad F. Shaikh

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  8. Unveiling the physical properties of RbCu3MSe4 (M = Si, Ge) direct band gap semiconductors: A systematic first-principles study

    Materials Science in Semiconductor Processing · 2024-03-25

    Muhammad Salman Khan, Banat Gul, Bashir Ahmad, Gulzar Khan, Munirah D. Albaqami, Saikh Mohammad Wabaidur, Guenez Wafa, Hijaz Ahmad

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  9. DFT+U investigation of electronic, optical, and thermoelectric properties of YAuX (X=Si or Ge or Sn) half-Heusler alloys

    Results in Physics · 2024-05-11

    Job W. Wafula, George S. Manyali, John Wanjala Makokha, Madallah Yusuf, Soukaina Bouhmaidi, Larbi Setti

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  10. A comparative study on the impact of cation replacements on the structural, optoelectronic and thermodynamic characteristics of hexafluorides red phosphors Cs2MF6 (M = C, Ge, Pb, Si) using first-principles calculations: a prospect for warm-white LEDs (w-LEDs) applications

    Optical and Quantum Electronics · 2024-06-02

    Zeesham Abbas, Kisa Fatima, Amna Parveen, Muhammad Aslam, Anatoly Zetspin, Abdelmohsen A. Nassani

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

    Journal of Electronic Materials · 2024-07-27

    Suchitra Puthran, Ganesh Shridhar Hegde, Ashwatha Narayana Prabhu

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  12. Investigating the effect of Ca-doping concentration on optical and electronic properties of RaTiO3 for energy applications

    Chemical Papers · 2024-10-04

    Zeesham Abbas, Amna Parveen, Abdullah M. Al‐Enizi

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  13. Investigating the structural, electronic, optical and thermodynamic properties of ATiO3 (A = Ba, Ca, Ra) for low-cost energy applications

    Optics & Laser Technology · 2024-10-04

    Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Shabbir Muhammad

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  14. A systematic first-principles quantum analysis of the physical properties of Lead-Free bismuth titanate structures ABi4Ti4O15 (A = Ca, Ba) for low-cost green energy applications

    Materials Science and Engineering B · 2024-10-10

    Zeesham Abbas, Tooba Usmani, Shoyebmohamad F. Shaikh, Amna Parveen, Syed Zuhair Abbas Shah, Abdullah M. Al‐Enizi

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  15. Density functional quantum screening of the structural, electronic, phonon, and thermophysical properties of Cu-based chalcogenides for interface thermal performance and energy applications

    Journal of Electroceramics · 2024-10-11

    Zeesham Abbas, Kisa Fatima, Shafaat Hussain Mirza, Amna Parveen, Shabbir Muhammad

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  16. DFT Analysis of Transition Metal ( TM ) Substitutions on Cu‐Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy

    International Journal of Quantum Chemistry · 2024-10-12

    Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Anatoly Fedorovich Zatsepin, Abdelmohsen A. Nassani

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  17. New stable rare earth Ti-based semiconductor pyrochlore oxides for low-cost energy applications

    Journal of Materials Science · 2024-10-21

    Zeesham Abbas, Kisa Fatima, Adeela Naz, Amna Parveen, Shoyebmohamad F. Shaikh

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  18. First principles study of multifunctional properties of Ga- and Tl-based quaternary materials for energy applications

    RSC Advances · 2025-01-01

    Mohannad Mahmoud Ali Al-Hmoud, Banat Gul, Muhammad Salman Khan, Siti Maisarah Aziz, Ghlamallah Benabdellah, Ayed M. Binzowaimil

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  19. First-Principles Study of Electronic Structure, Optical and Thermoelectric Properties of Quaternary Chalcogenides

    Journal of Inorganic and Organometallic Polymers and Materials · 2025-03-12

    Abid Raza, Banat Gul, Muhammad Salman Khan, Ahmad A. Ifseisi, Siti Maisarah Aziz, Xiaoliang Zhang, Saleh Muhammad

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  20. Quantum-Engineered LiXO₂ (X = Co, Ni) Delafossites: First-Principles Design of Structural, Optoelectronic, Thermodynamic, and Magnetic Frameworks for Next-Generation Energy Harvesting

    Brazilian Journal of Physics · 2025-06-10

    Zeesham Abbas, Samah Al‐Qaisi, Afaf Khadr Alqorashi, Khalida Bibi, Mohd Taukeer Khan, Amna Parveen

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  21. Hydrogen storage potential of perovskite hydrides: Ab-initio investigations and prospects for clean hydrogen energy

    International Journal of Hydrogen Energy · 2025-06-26

    Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Abdullah M. Al‐Enizi, Jongwan Jung

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  22. Systematic Exploration of Electronic, Optical, and Thermoelectric Properties of SrCuXF (X = S, Se) Materials: Employing First-Principles Calculations

    Brazilian Journal of Physics · 2025-07-23

    Abdelhay Salah Mohamed, Banat Gul, Muhammad Salman Khan, Ghlamallah Benabdellah, Siti Maisarah Aziz, Faheem Abbas

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  23. First-principles quantum investigations on rare-earth based pyrochlore oxides RE2Th2O7 (RE = Nd, Pr) for optoelectronics, thermoelectric, and spintronics applications

    Structural Chemistry · 2025-08-18

    Zeesham Abbas, Amna Parveen, Imed Boukhris, Ali Akremi, V. K. Mishra

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  24. Chalcogenide‐Based Brain‐Inspired Photo‐Synapses for Neuromorphic Vision Sensor: An Experimental and Theoretical Study

    Small · 2025-09-04

    Zeesham Abbas, Muhammad Riaz, Syed Hassan Abbas Jaffery, Syed Khizar Abbas Abidi, Sajjad Hussain, Jongwan Jung

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  25. Theoretical multifunctional investigations for CsXNb2O7 (X = La, Lu, In and Ga) for next-generation optical devices under visible and UV radiations

    Radiation Physics and Chemistry · 2026-01-01

    Nawishta Jabeen, Seemab Zafar, Ahmad Hussain, Irfan Haider, Hamdy Khamees Thabet, Aseel Smerat

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  26. Alkali‐Metal Substitution in MCu 3 SiSe 4 (M ═ K, Rb): A First‐Principles Study of Electronic Structure, Bonding, Thermoelectric, and Optical Properties

    Advanced Theory and Simulations · 2026-08-01

    Khamael Mohammed Abualnaja, Safia Abdullah R Alharbi, Kiran Batool

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  27. First-principles investigation of Sr2XAsO6 (X = Al, Ga) double perovskites for optoelectronic, thermoelectric, and photocatalytic energy applications

    Physica B Condensed Matter · 2026-09-24

    Khizar Jamil, Zafar Ullah, Farooq Ahmad, Muhammad Yar, Marwa Ahad, Salman Khan, Muhammad Umair Ashraf

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