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RESEARCH PAPER · Materials Today Communications · 2023

Tailoring the optoelectronic, thermoelectric, and thermodynamic properties of rare-earth quaternary chalcogenides: An inclusive first-principles study

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Tailoring the optoelectronic, thermoelectric, and thermodynamic properties of rare-earth quaternary chalcogenides: An inclusive first-principles studyOriginalA DFT Study of Bandgap Engineering and Tuning of Structural, Electronic, Optical, Mechanical and Transport Properties of Novel [Ba4Sb4Se11]: Sr3+ Selenoantimonate for Optoelectronic and Energy Exploitations7Exploration of the Structural, Optoelectronic, Magnetic, and Thermoelectric Properties of Eu Doped LaCuSiSe7 Chalcogenide for Photovoltaic Applications: First-Principle Study6Study of structural, mechanical, thermodynamic, and optical properties of rare-earth based perovskite oxides AcXO3 (X = Al, Ga, In)14Investigating the optoelectronic characteristics of multilayer C and BN corographene using density functional theory1The structural, electronic, optical, elastic, and vibrational properties of GeS2 using HSE03: a first-principle investigation6Exploring the physical properties of novel ACu3S3 (A = Sc, Y) semiconductors via first-principles calculation3The effect of pressure on the physical properties of ScFe2 Laves phases2DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications20Investigation of Energy Band Gap of Amorphous Se80Te20-XCdX (X= 0, 4, 8, & 12) Glassy Chalgogenides for Optoelectronic Devices0A DFT and cluster expansion study of (Fe,Ni)9S8 pentlandite and unravelling doping with Mn, Co, Cu and precious metals1Thermoelectric materials—Challenges, approaches and classes2DFT‐Based Investigation of Electronic, Optical, and Thermoelectric Properties of TaCu 3 X 4 (X = S, Se, Te) Chalcogenides for Optoelectronic and Energy Applications5Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite20Electronic structural alterations in LiMn₂O₄ doped with cobalt and vanadium3Efficient photocatalytic degradation of industrial dyes using SnWO4 for wastewater treatment4Optoelectronic and mechanical properties of antimony sulfide selenide ternary Sb2(SxSe1-x)3 alloys using first principles methods4First-principles comparative analysis of the physical properties of K2AgMBr6 (M = Sb, Bi, P, In) perovskites: Promising candidates for clean energy applications8A New Series of Multication M LiZnS 2 (M = Na, K, Rb, and Cs) Compounds for Photovoltaic Applications─A First-Principles Study2Prodigious optoelectronic and thermoelectric attributes of Yb based halide perovskites for waste heat recovery systems applications: unravelled by first principles1

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  1. A DFT Study of Bandgap Engineering and Tuning of Structural, Electronic, Optical, Mechanical and Transport Properties of Novel [Ba4Sb4Se11]: Sr3+ Selenoantimonate for Optoelectronic and Energy Exploitations

    Journal of Inorganic and Organometallic Polymers and Materials · 2024-03-25

    Kakul Husain, Muhammad Irfan, Sana Ullah Asif, Mudassir Hussain Tahir

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  2. Exploration of the Structural, Optoelectronic, Magnetic, and Thermoelectric Properties of Eu Doped LaCuSiSe7 Chalcogenide for Photovoltaic Applications: First-Principle Study

    Journal of Inorganic and Organometallic Polymers and Materials · 2024-05-09

    Belqees Hassan, Muhammad Irfan, Norkulov Uchkun Munavvarovich, Ali Zaheer

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  3. Study of structural, mechanical, thermodynamic, and optical properties of rare-earth based perovskite oxides AcXO3 (X = Al, Ga, In)

    Optical and Quantum Electronics · 2024-05-17

    Umair Mumtaz, Syed Awais Rouf, Hafiz Tariq Masood, A. A. Abd El-Moula, Muhammad Iqbal Hussain, Nasir Abbas, Ali S. Alshomrany, Noureddine Sfina

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  4. Investigating the optoelectronic characteristics of multilayer C and BN corographene using density functional theory

    Physica Scripta · 2024-06-17

    Roya Majidi, Ahmad I. Ayesh

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  5. The structural, electronic, optical, elastic, and vibrational properties of GeS2 using HSE03: a first-principle investigation

    Journal of Computational Electronics · 2024-07-06

    Geoffrey Tse

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  6. Exploring the physical properties of novel ACu3S3 (A = Sc, Y) semiconductors via first-principles calculation

    Materials Science in Semiconductor Processing · 2024-07-10

    Muhammad Salman Khan, Banat Gul, Gulzar Khan, Ghlamallah Benabdellah, Bashir Ahmad, Bashir Ahmad, Munirah D. Albaqami, Saikh Mohammad, Md Khalid Auranzeb, Hijaz Ahmad

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  7. The effect of pressure on the physical properties of ScFe2 Laves phases

    Computational Condensed Matter · 2024-09-03

    Yue Yang, Guoliang Yu, Xinxin Zhang, Taimin Cheng

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  8. DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications

    Computational Condensed Matter · 2024-09-14

    Md Zillur Rahman, Sayed Sahriar Hasan, Nazifa Absar, Mist Shamima Akter, Md. Akib Hasan, Md. Zahid Hasan, M.A.K. Zilani, Md Ariful Islam

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  9. Investigation of Energy Band Gap of Amorphous Se80Te20-XCdX (X= 0, 4, 8, & 12) Glassy Chalgogenides for Optoelectronic Devices

    Unknown journal · 2024-09-20

    Anis Ahmad, Imran Khan

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  10. A DFT and cluster expansion study of (Fe,Ni)9S8 pentlandite and unravelling doping with Mn, Co, Cu and precious metals

    Materials Chemistry and Physics · 2024-11-15

    Kgwajana B. Molala, Peace P. Mkhonto, Mofuti A. Mehlape, Phuti Esrom Ngoepe

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  11. Thermoelectric materials—Challenges, approaches and classes

    Materials Technology Reports · 2024-12-24

    N. Karthikeyan, C. Prabhakaran, R. Akilan

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  12. 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 · 2025-01-01

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

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  13. Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite

    Results in Chemistry · 2025-01-01

    Lhouceine Moulaoui, Abdelhafid Najim, Marouane Archi, Mohamed Al-Hattab, Omar Bajjou, Anass Bakour, Youssef Lachtioui, Khalid Rahmani, B. Manaut

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  14. Electronic structural alterations in LiMn₂O₄ doped with cobalt and vanadium

    Materials Chemistry and Physics · 2025-01-15

    Behrad Mojtahedi, Masoud Askari, Abolghasem Dolati, Nikta Shahcheraghi, Milad Ghorbanzadeh

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  15. Efficient photocatalytic degradation of industrial dyes using SnWO4 for wastewater treatment

    Next Materials · 2025-03-04

    M.A. Bukhari, Syed Muhammad Zubair Shah Bukhari, Muhammad Iftikhar Khan

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  16. Optoelectronic and mechanical properties of antimony sulfide selenide ternary Sb2(SxSe1-x)3 alloys using first principles methods

    Computational Condensed Matter · 2025-08-05

    M. Sitaula, Victor T. Barone, S.R. Kandel, B. K C, Bishal B. Dumre, Randy J. Ellingson, S. V. Khare

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  17. First-principles comparative analysis of the physical properties of K2AgMBr6 (M = Sb, Bi, P, In) perovskites: Promising candidates for clean energy applications

    Next Materials · 2025-10-01

    Abdelkebir Ejjabli, Mohamed Karouchi, Hamza Errahoui, Aymane El Haji, Youssef Lachtioui, Omar Bajjou

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  18. A New Series of Multication M LiZnS 2 (M = Na, K, Rb, and Cs) Compounds for Photovoltaic Applications─A First-Principles Study

    ACS Omega · 2025-10-14

    Suresh Alagarsamy, Kanimozhi Balakrishnan, Ponniah Vajeeston

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  19. Prodigious optoelectronic and thermoelectric attributes of Yb based halide perovskites for waste heat recovery systems applications: unravelled by first principles

    Micro and Nanostructures · 2025-11-08

    Zheng Mingling, Ali B.M. Ali, Santosh Kumar Tripathi, Anshuman Srivastava, Mumtaz Manzoor, Mazia Asghar, Yahia Said, Vipul Srivastava, Ramesh Sharma

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