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RESEARCH PAPER · Chemical Physics · 2024

Promising photovoltaic, optoelectronic and p-type thermoelectric Sr4Pn2O (Pn = Sb, Bi) compounds: A first principles study

Mohamed Batouche, Taieb Seddik, W. Ouerghui, Houda Ben Abdallah, Oleg Yu Khyzhun, Tuan V. Vu, Dat Duy Vo

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Promising photovoltaic, optoelectronic and p-type thermoelectric Sr4Pn2O (Pn = Sb, Bi) compounds: A first principles studyOriginalNovel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation22Investigating the electronic structure, elastic, optical, and thermoelectric nature of novel AsIrX (X = S, Se, Te) ternary chalcogenides3First principles investigation of double perovskites Li2CuAsZ6 (Z = Cl, Br, I) as a suitable alternatives for energy conversion technologies4Exploring the Multifunctional Properties of Tm‐Doped Al x Ga1− x N Alloys: From Potoluminescence to Spintronics3Density-functional theory based structural, mechanical, thermal, electronic, and thermoelectric properties of Zr2XNiSb2 (where X = Fe, Pd, Pt) double half-Heusler alloys6Quantum insights into O-terminated transition metal carbides: Structural and functional perspective for energy solutions5Exploring structural stability and band gap tunability in lead-free double perovskitesK2B'AgBr6(B' = Al, Ga, In) for optoelectronic applications2DFT study on narrow band gap double perovskites M 2 Sb Au Cl 6 ( M = Cs , K , Rb ) for optoelectronic and thermoelectric applications4Prediction of the physical properties of the non-synthesized novel materials Fr2SnX6 (X=Br, Cl, I): Contribution of ab initio calculations3Structural, optoelectronic, elastic and thermoelectric properties of cubic perovskite YXO3 (X = Ni, Co): A first-principles study7A comprehensive study of the new Ta-based DHH alloys Ta2Ir2Z’Z’’ (Z’ = Al, Z’’ = Sb, Bi): promising candidates for energy harvesting and optical telecommunication applications1Unveiling the structural stability and multifunctional properties of Rb2LiMF6 (M = Sc, Ti, V, Co, Ni) double perovskites for spintronics2

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  1. Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation

    Chemical Physics Impact · 2024-09-27

    Redi Kristian Pingak, Amine Harbi, Soukaina Bouhmaidi, Albert Zicko Johannes, Nikodemus U.J. Hauwali, Wahidullah Khan, Fidelis Nitti, David Tambaru, M. Moutaabbid, Larbi Setti

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  2. Investigating the electronic structure, elastic, optical, and thermoelectric nature of novel AsIrX (X = S, Se, Te) ternary chalcogenides

    Physica B Condensed Matter · 2024-11-05

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

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  3. First principles investigation of double perovskites Li2CuAsZ6 (Z = Cl, Br, I) as a suitable alternatives for energy conversion technologies

    Inorganic Chemistry Communications · 2024-11-29

    Hafiz Irfan Ali, Ahmad Ayyaz, Hanof Dawas Alkhaldi, Nadi Mlihan Alresheedi, Qasim Mahmood, Amel Ayari‐Akkari, Saud Alotaibi, Radhakrishnan Anbarasan

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  4. Exploring the Multifunctional Properties of Tm‐Doped Al x Ga1− x N Alloys: From Potoluminescence to Spintronics

    International Journal of Quantum Chemistry · 2024-12-03

    Soufyane Belhachi, Boualem Merabet, Samah Al‐Qaisi, Souraya Goumri‐Said

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  5. Density-functional theory based structural, mechanical, thermal, electronic, and thermoelectric properties of Zr2XNiSb2 (where X = Fe, Pd, Pt) double half-Heusler alloys

    Physica B Condensed Matter · 2025-01-11

    Ummay Kalsoom, Ambreen Kalsoom, Altaf Hussain, Muhammad Amir Rafiq, Misbah Mirza, Waseem Akhtar Qureshi, Maha Tariq, Zahida Batool, Mehrun Nisa

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  6. Quantum insights into O-terminated transition metal carbides: Structural and functional perspective for energy solutions

    Physica B Condensed Matter · 2025-02-05

    Fakhra Ghafoor, Khawar Ismail, Muhammad Aftab Rafiq, Munawar Ali, Fizza Siddique

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  7. Exploring structural stability and band gap tunability in lead-free double perovskitesK2B'AgBr6(B' = Al, Ga, In) for optoelectronic applications

    Next research. · 2025-04-07

    Ananya Shankar, Arles Victor Gil Rebaza, Abeer E. Aly

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  8. DFT study on narrow band gap double perovskites M 2 Sb Au Cl 6 ( M = Cs , K , Rb ) for optoelectronic and thermoelectric applications

    Materials Science and Engineering B · 2025-07-02

    Mahalakshmi P., Hannah Jeniffer I., Nandhakumar Eswaramoorthy, N. Punithavelan, Abdullah N. Alodhayb, Khalid Eidah Alzahrani, Saravanan Pandiaraj, Sudharsan Balasubramanian

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  9. Prediction of the physical properties of the non-synthesized novel materials Fr2SnX6 (X=Br, Cl, I): Contribution of ab initio calculations

    International Journal of Hydrogen Energy · 2025-09-01

    M. Kmichou, Rachid Masrour, Ling Xu, E.K. Hlil, A. Rezzouk

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  10. Structural, optoelectronic, elastic and thermoelectric properties of cubic perovskite YXO3 (X = Ni, Co): A first-principles study

    Physica B Condensed Matter · 2025-10-29

    Ayesha Nawab, Muhammad Uzair, Nourreddine Sfina, M.D. Alshahrani, Salma Alshehri, Vineet Tirth, Ali Algahtani, Wafa Mohammed Almalki, Mudasser Husain, Nasir Rahman, Hamza Rekab-Djabri

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  11. A comprehensive study of the new Ta-based DHH alloys Ta2Ir2Z’Z’’ (Z’ = Al, Z’’ = Sb, Bi): promising candidates for energy harvesting and optical telecommunication applications

    Optical and Quantum Electronics · 2026-03-07

    Houda Ben Abdallah, W. Ouerghui, Soumaya Chibani, L. Mekhalef Benhafsa, Mohamed Batouche, Taieb Seddik

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  12. Unveiling the structural stability and multifunctional properties of Rb2LiMF6 (M = Sc, Ti, V, Co, Ni) double perovskites for spintronics

    Micro and Nanostructures · 2026-04-03

    I. Bensassi, Mustapha Bghour, Fadoua El Aissaoui, Mossab Oublal, M. Mardy, Merieme Benaadad, Brahim Irissi, Hassan El Ouaddi, Abdelaziz Labrag

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