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RESEARCH PAPER · Materials Science in Semiconductor Processing · 2024

First principle investigation of structural, electronic, optical and thermoelectric properties of Chalcogenide Sr2GeX4(X=S, Se)

Muhammad Jawad, Amin Ur Rahman, Qaiser Rafique, Sikander Azam, Muhammad Farzik Ijaz

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First principle investigation of structural, electronic, optical and thermoelectric properties of Chalcogenide Sr2GeX4(X=S, Se)OriginalDFT analysis of the electronic, optical, phonon, elastic, and mechanical features of ternary Rb2XS3 (X = Si, Ge, Sn) chalcogenides9From wide band gap semiconductor to visible light responsive material: The role of Li in K2PdO228Tuning the essential physical properties of KTaO3 through sulfur, selenium doping, and oxygen vacancy: A first principle investigation22First principle investigation of structural, optoelectronic and thermoelectric properties of lead-free Cs2AgAuX6 (X= Br, I) for energy harvesting applications29Structural, optoelectronic, mechanical and thermoelectric properties of ZrO2 via band engineering with Nb doping14Computational insights into structural, electronic, optical and thermoelectric features of ternary chalcogenide Ca2GeX4 (X=S, Se, Te) compounds17First-principles investigation of structural, electronic, optical and thermoelectric performance of stable inorganic double perovskites A2AlAgBr6(A=K, Rb, Cs) for energy harvesting20A comprehensive investigation of optoelectronic and thermoelectric attributes of VCu3X4 (X = S,Se,Te) compounds for renewable energy applications7Thermoelectric materials—Challenges, approaches and classes2Comprehensive analysis of the effect of Na doping concentration on the essential physical properties of K2PdO2: A first principle study13Effect of Ti Doping on the Structural, Electronic, Optical and Thermoelectric Properties of ZrO2: A Systematic DFT Approach13Hetero‐Anionic Oxychalcogenides with Structures and Properties Tuned by the O:S Ratio14Current trends in material research for nuclear batteries: Harnessing metal perovskite halides and other chalcogenides for greater compactness and efficiency11Tailoring the electronic and optical properties of CsAuCl₃ via rare-earth doping: A GGA + U + SOC DFT study for phosphor-converted LEDs and advanced optoelectronic applications10First principle investigation of essential physical properties of stable Lead-free double perovskites Cs2AgAuX6 (X = cl, Br) for green energy applications12Relativistic first-principles investigation of Tb-doped CdSe using GGA+U+SOC method of DFT: Electronic band structure engineering for PC-LED applications14A First Principles Quantum Analysis to Tune the Essential Physical Properties of CsTaO3 Through Sulfur, Selenium Doping, and Oxygen Vacancy: Prospects for Optoelectronic Devices9First-principles relativistic analysis of Dy-doped CdSe: Electronic band structure, optical properties, and thermoelectric potential for PC-LED applications3First principle investigation of the structural, optoelectronic, mechanical and thermoelectric performance of Nb-Ti co-doped ZrO22Investigation of optoelectronic and thermoelectric properties of Gd-doped Sr2MgGe2O7: A DFT+U+SOC study for exploring high-performance LED phosphors3Theoretical insights into the structural, elastic, optical, and thermoelectric properties of novel Cs2AlAgX6 (X = F, Cl, Br) double perovskites2Doping-induced modifications in Bi2Te3: Structural, electronic, optoelectronic, thermoelectric, thermodynamic, and elastic properties for advanced functional applications1Exploring chalcogen influence on Sc2BeX4 (X = S, Se) for green energy applications using DFT4A high-performance IR nonlinear optical material Sr 3 MnGe 2 S 8 achieved via partial cation substitution-induced structural transformation2Designing Stable Intermetallic Zr6MTe2 (M = Co, Ni) Materials: DFT Insights into Electronic Structure, Plasmonic Response, and Thermoelectric Transport4A computational study of thermoelectric conversion in the PbSexTe1−x semiconductor alloys0Ta-induced electronic reconstruction in CaSiO 3 : wide-band-gap modulation, emergent metallic behavior, and multifunctional response from first-principles0Exploring halide double perovskite Cs2AlAuM6 ([M] = F, Cl and Br) for optoelectronic and thermoelectric solicitation: a DFT approach3Comprehensive computational investigation for exploring physical properties of mechanically stable layered chalcogenides X2CdSe4 (X = Ga, Tl) for optoelectronic applications0Rhenium substitution drives band-gap collapse and concentration-selective multifunctionality in CaSiO₃: A first-principles study0Microwave-assisted versus conventional green synthesis of CuO nanoparticles: A DFT-guided structure–property–performance relationship0

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  1. DFT analysis of the electronic, optical, phonon, elastic, and mechanical features of ternary Rb2XS3 (X = Si, Ge, Sn) chalcogenides

    Optical and Quantum Electronics · 2024-05-20

    Şule Uğur, Melek Güler, Alptuğ Özdemir, E. Güler, Gokay Ugur

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  2. From wide band gap semiconductor to visible light responsive material: The role of Li in K2PdO2

    Chemical Physics · 2024-06-24

    Muhammad Jawad, Amin Ur Rahman, Shafaat Hussain Mirza, Sikander Azam, Mohamed E. Khalifa, Salah M. El‐Bahy

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  3. Tuning the essential physical properties of KTaO3 through sulfur, selenium doping, and oxygen vacancy: A first principle investigation

    Journal of Physics and Chemistry of Solids · 2024-07-22

    Muhammad Jawad, Amin Ur Rahman, Shafaat Hussain Mirza, Sikander Azam, Noor ul Amin, Mohammed A. Amin, Salah M. El‐Bahy

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  4. First principle investigation of structural, optoelectronic and thermoelectric properties of lead-free Cs2AgAuX6 (X= Br, I) for energy harvesting applications

    Physica B Condensed Matter · 2024-07-31

    Shafaat Hussain Mirza, Sikander Azam, Muhammad Jawad, Amin Ur Rahman, Akbar Ali, Altaf Ur Rahman, M.H.H. Mahmoud, Islam H. El Azab

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  5. Structural, optoelectronic, mechanical and thermoelectric properties of ZrO2 via band engineering with Nb doping

    Journal of Physics and Chemistry of Solids · 2024-09-06

    Muhammad Jawad, Amin Ur Rahman, Shafaat Hussain Mirza, Sikander Azam, Noor ul Amin, Taghrid S. Alomar, Najla AlMasoud

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  6. Computational insights into structural, electronic, optical and thermoelectric features of ternary chalcogenide Ca2GeX4 (X=S, Se, Te) compounds

    Materials Science in Semiconductor Processing · 2024-09-18

    Muhammad Jawad, Amin Ur Rahman, Shafaat Hussain Mirza, Akbar Ali, Noor ul Amin, Mubashar Ali, Sikander Azam, Mohamed A. Shenashen

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  7. First-principles investigation of structural, electronic, optical and thermoelectric performance of stable inorganic double perovskites A2AlAgBr6(A=K, Rb, Cs) for energy harvesting

    Chemical Physics · 2024-09-21

    Muhammad Jawad, Amin Ur Rahman, Shafaat Hussain Mirza, Noor ul Amin, Muhammad Faizan, Abdullah Saad Alsubaie, Salah M. El‐Bahy

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  8. A comprehensive investigation of optoelectronic and thermoelectric attributes of VCu3X4 (X = S,Se,Te) compounds for renewable energy applications

    Physica Scripta · 2024-12-09

    Muhammad Tauqeer, Muhammad Mubashir, Mubashar Ali, Zunaira Bibi, Imran Gul, Muhammad Bilal, Jahanzaib Mughal, Dilbar Khan, Muhammad Mitee Ullah, Kinza Arshad, Abdulaziz S. Bentalib

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  9. Thermoelectric materials—Challenges, approaches and classes

    Materials Technology Reports · 2024-12-24

    N. Karthikeyan, C. Prabhakaran, R. Akilan

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  10. Comprehensive analysis of the effect of Na doping concentration on the essential physical properties of K2PdO2: A first principle study

    Physica B Condensed Matter · 2025-01-15

    Muhammad Jawad, Amin Ur Rahman, Shafaat Hussain Mirza, Sikander Azam, Noor ul Amin, Abdul Shakoor

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  11. Effect of Ti Doping on the Structural, Electronic, Optical and Thermoelectric Properties of ZrO2: A Systematic DFT Approach

    Advanced Theory and Simulations · 2025-01-16

    Muhammad Jawad, Sikander Azam, Amin Ur Rahman, Shafaat Hussain Mirza, Noor ul Amin, Abdul Shakoor, Muhammad Faizan

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  12. Hetero‐Anionic Oxychalcogenides with Structures and Properties Tuned by the O:S Ratio

    Advanced Functional Materials · 2025-01-17

    Shaoxin Cui, Shuoxing Yang, Hongping Wu, Zhanggui Hu, Jiyang Wang, Yicheng Wu, Hongwei Yu

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  13. Current trends in material research for nuclear batteries: Harnessing metal perovskite halides and other chalcogenides for greater compactness and efficiency

    Applied Physics Reviews · 2025-03-01

    Dominik Kowal, Somnath Mahato, Michał Makowski, Sri Hartati, Md Abdul Kuddus Sheikh, Wenzheng Ye, Dennis R. Schaart, Joanna Cybińska, Liang Jie Wong, Arramel Arramel, Muhammad Danang Birowosuto

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  14. Tailoring the electronic and optical properties of CsAuCl₃ via rare-earth doping: A GGA + U + SOC DFT study for phosphor-converted LEDs and advanced optoelectronic applications

    Chemical Physics · 2025-03-14

    Salman Ahmad, Muhammad Jawad, Amin Ur Rahman, Sikandar Azam, Asiya Zaman Khan

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  15. First principle investigation of essential physical properties of stable Lead-free double perovskites Cs2AgAuX6 (X = cl, Br) for green energy applications

    Chemical Physics · 2025-03-16

    Abdul Shakoor, Waqas Raza, Muhammad Jawad, Sikander Azam, Amin Ur Rahman, S. M. Ali, Noor ul Amin

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  16. Relativistic first-principles investigation of Tb-doped CdSe using GGA+U+SOC method of DFT: Electronic band structure engineering for PC-LED applications

    Journal of Physics and Chemistry of Solids · 2025-03-20

    Salman Ahmad, Amin Ur Rahman, Sikander Azam

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  17. A First Principles Quantum Analysis to Tune the Essential Physical Properties of CsTaO3 Through Sulfur, Selenium Doping, and Oxygen Vacancy: Prospects for Optoelectronic Devices

    Journal of Inorganic and Organometallic Polymers and Materials · 2025-04-08

    Naqash Hussain Malik, Shafaat Hussain Mirza, Muhammad Jawad, Muhammad Faizan, Rashad A. Al‐Salahi, Hatem A. Abuelizz, Amna Parveen

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  18. First-principles relativistic analysis of Dy-doped CdSe: Electronic band structure, optical properties, and thermoelectric potential for PC-LED applications

    Physica B Condensed Matter · 2025-05-18

    Salman Ahmad

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  19. First principle investigation of the structural, optoelectronic, mechanical and thermoelectric performance of Nb-Ti co-doped ZrO2

    Chemical Physics · 2025-05-29

    Muhammad Jawad, Sikander Azam, Amin Ur Rahman, Shafaat Hussain Mirza, Adeel Mehmood, Noor ul Amin, Waqas Raza, ‏Abdullah K. Alanazi

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  20. Investigation of optoelectronic and thermoelectric properties of Gd-doped Sr2MgGe2O7: A DFT+U+SOC study for exploring high-performance LED phosphors

    Journal of Physics and Chemistry of Solids · 2025-05-29

    Salman Ahmad, Asiya Zaman Khan

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  21. Theoretical insights into the structural, elastic, optical, and thermoelectric properties of novel Cs2AlAgX6 (X = F, Cl, Br) double perovskites

    Physica B Condensed Matter · 2025-06-25

    Muhammad Mudassir Ahmad Alwi, Muhammad Jawad, Sikander Azam, Akbar Niaz Butt, Noor ul Amin, Monaf Hodhod

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  22. Doping-induced modifications in Bi2Te3: Structural, electronic, optoelectronic, thermoelectric, thermodynamic, and elastic properties for advanced functional applications

    Journal of Physics and Chemistry of Solids · 2025-08-25

    Muhammad Usman Javed, Qaiser Rafiq, Sikander Azam, Salman Ahmed, Abdulraheem S. A. Almalki

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  23. Exploring chalcogen influence on Sc2BeX4 (X = S, Se) for green energy applications using DFT

    Chemical Physics · 2025-09-02

    Ahmad Ali, Haris Haider, Sikander Azam, Muhammad Talha, Muhammad Jawad, Imran Shakir

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  24. A high-performance IR nonlinear optical material Sr 3 MnGe 2 S 8 achieved via partial cation substitution-induced structural transformation

    Inorganic Chemistry Frontiers · 2025-11-14

    A-Lan Xu, Mao‐Yin Ran, Zuju Ma, Xin-Tao Wu, Hua Lin, Qi‐Long Zhu

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

    Journal of Electronic Materials · 2025-12-08

    Muhammad Tauqeer, Tauseef Anwar, Sana Ullah Asif

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  26. A computational study of thermoelectric conversion in the PbSexTe1−x semiconductor alloys

    Condensed Matter Physics · 2025-12-22

    M. Kaid Slimane, Nabila Brahmi-Chendouh, M. Bouchenaki, Smain Bekhechi

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  27. Ta-induced electronic reconstruction in CaSiO 3 : wide-band-gap modulation, emergent metallic behavior, and multifunctional response from first-principles

    RSC Advances · 2026-01-01

    Qaiser Rafiq, Sikander Azam, Khalid M. Elhindi, Muhammad Tahir Khan, Sisi Wang, Umair Rashid

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  28. Exploring halide double perovskite Cs2AlAuM6 ([M] = F, Cl and Br) for optoelectronic and thermoelectric solicitation: a DFT approach

    Applied Physics A · 2026-02-16

    Adnan Khan, Abdullah Alshehab, Heera Kainat, Norah A. M. Alsaif, Shakir Ullah, Mohd Al Saleh Alothoum, Abdullah Faisal Al Naim, Najeh Rekik

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  29. Comprehensive computational investigation for exploring physical properties of mechanically stable layered chalcogenides X2CdSe4 (X = Ga, Tl) for optoelectronic applications

    Journal of Molecular Modeling · 2026-02-25

    Rabail Fatima, R.M. Arif Khalil

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  30. Rhenium substitution drives band-gap collapse and concentration-selective multifunctionality in CaSiO₃: A first-principles study

    Chemical Physics · 2026-09-08

    Muhammad Sami Rashad, Qaiser Rafiq, Sikander Azam, Sisi Wang, Liu Yifan, Xie Fei

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  31. Microwave-assisted versus conventional green synthesis of CuO nanoparticles: A DFT-guided structure–property–performance relationship

    Next Nanotechnology · 2026-09-11

    Md. Rasel Islam, Md.Abtahi Islam Fahim Fahim, Md. Fardous Hasan Bappy, Md. Mehedi Hasan, Md. Tanvir Islam Emon

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