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RESEARCH PAPER · Materials Science in Semiconductor Processing · 2024

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

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

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Computational insights into structural, electronic, optical and thermoelectric features of ternary chalcogenide Ca2GeX4 (X=S, Se, Te) compoundsOriginalA comprehensive Ab-Initio study of ternary XCo2S4 (X = Mg, Zn) chalcogenides2Exploring the electronic structure, mechanical stability and optoelectronic responses of arsenic-based M 2 AsX (M = Nb, Mo and X = C, N) MAX phase ceramics11Tailoring the electronic and optical properties of CsAuCl₃ via rare-earth doping: A GGA + U + SOC DFT study for phosphor-converted LEDs and advanced optoelectronic applications10Enhanced optoelectronic properties of Ca and S-doped HgSe (Hg 1−x CaxS x Se 1−x ) compounds for photovoltaic applications3Effect of Hydrostatic Pressure on Structural, X-Ray Diffraction, Electronic, Optical and Thermoelectric Features of XNbO3 (X = Na, K) Perovskites for Renewable Energy Application: A First Principles Study7First principle investigation of the structural, optoelectronic, mechanical and thermoelectric performance of Nb-Ti co-doped ZrO22Theoretical insights into the structural, elastic, optical, and thermoelectric properties of novel Cs2AlAgX6 (X = F, Cl, Br) double perovskites2Thermoelectric materials in building technologies for sustainable construction practices10Temperature and pressure dependent thermoelectric and thermodynamic properties of Sn-based pyrochlore oxide: A GGA and hybrid functionals investigation2Strongly anisotropic optoelectronic properties and long exciton lifetimes in two-dimensional GaInS 3 -type monolayers1Polarization-sensitive air-stable photodetector based on a ternary layered compound FeIn2Se40Exploring halide double perovskite Cs2AlAuM6 ([M] = F, Cl and Br) for optoelectronic and thermoelectric solicitation: a DFT approach3Photo-induced tuning of nonlinear near-infrared optical characteristics in Ge5Se80In15 thin films0Chalcogenide glasses for nonlinear photonics: Structure-nonlinearity relationship and fundamental tradeoff1Multifunctional lead-free MnSe hydrides for hydrogen storage and energy harvesting technologies0A comprehensive review of thermoelectric power generators: Advances in material discovery, structural optimization for performance enhancement, and service life stability0Y2CdX4 (X = S, Se, Te) as tunable Semiconductors: Linking structure, bonding, and energy applications by DFT0

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  1. A comprehensive Ab-Initio study of ternary XCo2S4 (X = Mg, Zn) chalcogenides

    Materials Science in Semiconductor Processing · 2025-01-16

    Umbreena Yaqoob, Atia Atiq, Qura Tul Ain, Ambreen Kalsoom, Muhammad Nasir Rasul

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  2. Exploring the electronic structure, mechanical stability and optoelectronic responses of arsenic-based M 2 AsX (M = Nb, Mo and X = C, N) MAX phase ceramics

    Journal of Molecular Graphics and Modelling · 2025-01-28

    Mubashar Ali, Zunaira Bibi, Tehreem Fatima, Shamsa Kanwal, Houbing Huang, Bakar Bin Khatab Abbasi, Munirah D. Albaqami

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  3. 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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  4. Enhanced optoelectronic properties of Ca and S-doped HgSe (Hg 1−x CaxS x Se 1−x ) compounds for photovoltaic applications

    Physica B Condensed Matter · 2025-03-18

    Yogesh Kumar Sahu, Shrivishal Tripathi, Punya Prasanna Paltani

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  5. Effect of Hydrostatic Pressure on Structural, X-Ray Diffraction, Electronic, Optical and Thermoelectric Features of XNbO3 (X = Na, K) Perovskites for Renewable Energy Application: A First Principles Study

    Journal of Inorganic and Organometallic Polymers and Materials · 2025-05-14

    Shahid Iqbal, Shafaat Hussain Mirza, Muhammad Adnan Samhi, Sadaf Jamal Gilani, Amna Parveen

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  6. 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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  7. 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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  8. Thermoelectric materials in building technologies for sustainable construction practices

    Energy and Buildings · 2025-09-10

    Fatheali A. Shilar, Mubarakali Shilar

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  9. Temperature and pressure dependent thermoelectric and thermodynamic properties of Sn-based pyrochlore oxide: A GGA and hybrid functionals investigation

    Physica B Condensed Matter · 2025-11-26

    Laiba Tariq, Shafaat Hussain Mirza, Muhammad Adnan Samhi, Hifza Aziz, Salah Knani, Reem Alreshidi, Amna Parveen

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  10. Strongly anisotropic optoelectronic properties and long exciton lifetimes in two-dimensional GaInS 3 -type monolayers

    Physical Chemistry Chemical Physics · 2026-01-01

    nian zhang, Wangping Xu, Xiang Li, Ziwei Zhao, Juexian Cao, Xiaolin Wei

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  11. Polarization-sensitive air-stable photodetector based on a ternary layered compound FeIn2Se4

    Science China Materials · 2026-01-04

    Haoge Cheng, Jianyu Zhu, Hua Zhang, Shuangmei Xue, Andrew T. S. Wee, Dingguan Wang

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  12. 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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  13. Photo-induced tuning of nonlinear near-infrared optical characteristics in Ge5Se80In15 thin films

    Applied Physics A · 2026-04-14

    Mahmoud M. El-Nahass, M. H. Ali, M. S. Moqbel, G.F. Salem, I. T. Zedan, A.H. Ammar

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  14. Chalcogenide glasses for nonlinear photonics: Structure-nonlinearity relationship and fundamental tradeoff

    Next Materials · 2026-08-01

    Monika Chahar, Parmjit, Ambika Devi, Vikas Lahariya, Vidya Nand Singh

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  15. Multifunctional lead-free MnSe hydrides for hydrogen storage and energy harvesting technologies

    Polyhedron · 2026-09-02

    Mohammed A. Jowhari, Saleh Hussain A. Almasabi

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  16. A comprehensive review of thermoelectric power generators: Advances in material discovery, structural optimization for performance enhancement, and service life stability

    Renewable and Sustainable Energy Reviews · 2026-09-11

    Wabi Demeke, Junhyeong Lee, Inhyo Lee, Byungki Ryu, Seunghwa Ryu

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  17. Y2CdX4 (X = S, Se, Te) as tunable Semiconductors: Linking structure, bonding, and energy applications by DFT

    Optical Materials · 2026-10-02

    Faiq Umar, Sikander Azam

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