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RESEARCH PAPER · Crystals · 2023

Electronic Properties, Linear and Nonlinear Performance of KAgCh (Ch = S, Se) Compounds: A First-Principles Study

Taieb Seddik, Debidatta Behera, Mohammed Batouche, W. Ouerghui, Houda Ben Abdallah, Ram Krishna Sarkar, Mostafa Mohamed Salah, Ahmed Shaker, Sanat Kumar Mukherjee

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Electronic Properties, Linear and Nonlinear Performance of KAgCh (Ch = S, Se) Compounds: A First-Principles StudyOriginalComprehensive analysis of novel cubic HgCrO 3 perovskite: a first principles, structural, thermodynamic, and magnetic properties study for spintronic applications23Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study35First-principle investigations on optoelectronics and thermoelectric properties of lead-free Rb2InSbX6 (X = Cl, Br) double perovskites: for renewable energy applications117First principles studies on optoelectronics and transport properties of KSrY (Y = Sb, Bi) for renewable energy application47Structural, elastic, optoelectronic, and transport properties of Na-based halide double perovskites Na2CuMX6 (M = Sb, Bi, and X = Cl, Br) as renewable energy materials: A DFT insight79Vibrational and transport phenomenon in Cs2CdZnCl6 double perovskite: A DFT study47Atomic force microscopy and ellipsometry investigations of rare earth oxide Dy2O3 nano-layer processed by electron beam evaporation on n-GaAs substrate16An Examination of the Vibrational, Mechanical, Thermoelectric Features and Stability of Novel Half‐Heusler XVIn (X = Pd, Pt) by Density Functional Theory Computation14First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds9Study of the optoelectronic properties and the doping effect on different atoms of the CsSnBr3 supercell to absorb visible light: First-principles calculations29Promising photovoltaic, optoelectronic and p-type thermoelectric Sr4Pn2O (Pn = Sb, Bi) compounds: A first principles study12Investigating the electronic structure, elastic, optical, and thermoelectric nature of novel AsIrX (X = S, Se, Te) ternary chalcogenides3Advanced Computational Insights Into Cs₂ NaScX ₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics9Electronic Profiles, Optical Absorption, and High Thermoelectric Performance of X Cu 3 GeSe 4 ( X = K, Rb, Cs): A Computational Approach7First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys7Investigating structural and electronic features, band gap modulation, and optical absorption in ASnCl₃ (A = Na, K) perovskites for optoelectronic applications15Insight to structural, mechanical, electronic and optical properties of YSbPd and YSbPt half Heusles: an ab-initio investigation6From phase transitions to photonics performance: First-principles exploration of InXAl1−XP (x = 0.0 0.25, 0.5, 0.75 and 1) ternary alloys for next-generation optoelectronics3Structural and optoelectronic investigations of AGeO3 (A=Mg,Cd) perovskites: A first-principles study5A comprehensive DFT analysis of structural, thermoelectric, optoelectronic, and magnetic properties of X2NaCrCl6 (X=K, Rb) halide perovskites4Computational investigation of LiMgZ half-heusler phases where Z = P, as, and Bi for optoelectronic and photoelectronic applications13Ab initio simulations of the structural, electronic, optical and thermoelectric properties of Mg2XH6 (X= Mn, Co, Ni) transition-metal hydrides3First‐Principles Exploration of the Mechanical Flexibility and Multifunctional Properties of Aluminum‐ and Zinc‐Based Chalcopyrites for Energy Applications0From Sc to Y in CaCu3MSe4: Bonding reorganization, band-edge alignment, and transport tunability from first principles4Bond-rigidity heterogeneity induced anomalous strong bond–strong anharmonicity and coherent phonon transport in the ultralow lattice thermal conductivity compounds X Ag Y ( X = K , Rb , Cs ; Y = S , Se , Te )0First-principles study of electronic structure, optical response, and thermal properties of MgCu3MSe4 (M = al, Ga, Sc, Y)0First-principles insights into cation-dependent properties of Na2CuRhF6 and Rb2CuRhF6 double perovskites for UV optoelectronic applications0Computational insights into the structural, electronic, optical and photocatalytic behavior of halide perovskites for solar-fuel generation0

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  1. Comprehensive analysis of novel cubic HgCrO 3 perovskite: a first principles, structural, thermodynamic, and magnetic properties study for spintronic applications

    RSC Advances · 2023-01-01

    Junaid Khan, Murefah mana Al‐Anazy, El Sayed Yousef, Datta D, Ramesh Sharma, A. J. A. Moayad

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  2. Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study

    RSC Advances · 2023-01-01

    Meena Kumari, Jisha Annie Abraham, Ramesh Sharma, Debidatta Behera, Sanat Kumar Mukherjee, Mostafa Mohamed Salah, Murefah mana Al‐Anazy, Mohammed Saeed Alqahtani

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  3. First-principle investigations on optoelectronics and thermoelectric properties of lead-free Rb2InSbX6 (X = Cl, Br) double perovskites: for renewable energy applications

    The European Physical Journal Plus · 2023-06-12

    Debidatta Behera, Batouche Mohammed, Taieb Seddik, M. Boudjelal, Samah Al‐Qaisi, Sanat Kumar Mukherjee

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  4. First principles studies on optoelectronics and transport properties of KSrY (Y = Sb, Bi) for renewable energy application

    Materials Science and Engineering B · 2023-08-03

    Debidatta Behera, Samah Al‐Qaisi, Mumtaz Manzoor, Ramesh Sharma, Vipul Srivastava, Murefah mana Al‐Anazy, Elhussaien Elshiekh, Sanat Kumar Mukherjee

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  5. Structural, elastic, optoelectronic, and transport properties of Na-based halide double perovskites Na2CuMX6 (M = Sb, Bi, and X = Cl, Br) as renewable energy materials: A DFT insight

    Journal of materials research/Pratt's guide to venture capital sources · 2023-10-04

    Ahmad Ayyaz, G. Murtaza, Muhammad Umer, Ahmad Usman, Hafiz Hamid Raza

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  6. Vibrational and transport phenomenon in Cs2CdZnCl6 double perovskite: A DFT study

    Solid State Ionics · 2023-11-02

    Nazia Erum, Ramesh Sharma, Hamid Ullah, Zubair Ahmad, Ayman S. Alofi, Noureddine Sfina

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  7. Atomic force microscopy and ellipsometry investigations of rare earth oxide Dy2O3 nano-layer processed by electron beam evaporation on n-GaAs substrate

    Optical and Quantum Electronics · 2023-12-30

    W. Ouerghui, Hayet Saghrouni, L. Beji

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  8. An Examination of the Vibrational, Mechanical, Thermoelectric Features and Stability of Novel Half‐Heusler XVIn (X = Pd, Pt) by Density Functional Theory Computation

    physica status solidi (b) · 2024-02-20

    Haris Arquam, Anshuman Srivastava, Kunjee Lal Meena, Suman Chowdhury, Ramesh Sharma, Tahani I. Al‐Muhimeed, Ghazanfar Nazir, Vipul Srivastava

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  9. First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

    International Journal of Quantum Chemistry · 2024-04-04

    Perpetua Wanjiru Muchiri, Mohamed Agouri, Sahar Abdeen Mohamed, Abderrahman Abbassi, S. Taj, B. Manaut, Ashim Dutta, Junaid Khan, T. Mundad, Youssef Bakkour, Murefah mana Al‐Anazy

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  10. Study of the optoelectronic properties and the doping effect on different atoms of the CsSnBr3 supercell to absorb visible light: First-principles calculations

    Physica B Condensed Matter · 2024-04-16

    Nouhaila El Hidaoui, F. Goumrhar, R. Assad, L.B. Drissi, Abdеlowahеd Hajjaji, R. Ahl Laamara

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

    Chemical Physics · 2024-06-29

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

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  12. 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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  13. Advanced Computational Insights Into Cs₂ NaScX ₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics

    Journal of Computational Chemistry · 2024-12-24

    Junaid Khan, Matiullah Khan, Tanvi Sharma, Imed Boukhris, Mohammed Sultan Al-Buriahi

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  14. Electronic Profiles, Optical Absorption, and High Thermoelectric Performance of X Cu 3 GeSe 4 ( X = K, Rb, Cs): A Computational Approach

    International Journal of Energy Research · 2025-01-01

    Muhammad Saeed, Rajwali Khan, Khamael Mohammed Abualnaja, Atif Mossad Ali, Kiran Batool, Ghulam Murtaza

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  15. First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys

    Journal of Inorganic and Organometallic Polymers and Materials · 2025-01-12

    Junaid Khan, Ashim Dutta, T. Mundad, Imed Boukhris, Mohammed Sultan Al-Buriahi, Hind Adawi

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  16. Investigating structural and electronic features, band gap modulation, and optical absorption in ASnCl₃ (A = Na, K) perovskites for optoelectronic applications

    Solid State Communications · 2025-01-25

    Dhan Raj Lawati, Junaid Khan, Ashim Dutta, Boumaza Akila, Norah Algethami, Mohammed Sultan Al-Buriahi

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  17. Insight to structural, mechanical, electronic and optical properties of YSbPd and YSbPt half Heusles: an ab-initio investigation

    Optical and Quantum Electronics · 2025-01-30

    Junaid Khan, Dhan Raj Lawati, Ashim Dutta, Fahad N. Almutairi, Amel Ayari‐Akkari

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  18. From phase transitions to photonics performance: First-principles exploration of InXAl1−XP (x = 0.0 0.25, 0.5, 0.75 and 1) ternary alloys for next-generation optoelectronics

    Polyhedron · 2025-03-30

    Sonia Chebouki, Ouarda Nemiri, Fayçal Oumelaz, Djamel Boudjaadar, Akila Boumaza, Hocine Meradji, Sebti Ghemid, Rabab Benredouane, Ashim Dutta, Mouna Jeridi, Hind Mohammed Albalawi

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  19. Structural and optoelectronic investigations of AGeO3 (A=Mg,Cd) perovskites: A first-principles study

    International Journal of Modern Physics B · 2025-05-23

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  20. A comprehensive DFT analysis of structural, thermoelectric, optoelectronic, and magnetic properties of X2NaCrCl6 (X=K, Rb) halide perovskites

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    Jahangir Abbas, Yongsheng Xu, Kiran Riaz, Asima Aziz, Afaf Khadr Alqorashi, Muhammad Faizan

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  21. Computational investigation of LiMgZ half-heusler phases where Z = P, as, and Bi for optoelectronic and photoelectronic applications

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  22. Ab initio simulations of the structural, electronic, optical and thermoelectric properties of Mg2XH6 (X= Mn, Co, Ni) transition-metal hydrides

    Physica B Condensed Matter · 2025-10-01

    Anum Jamal, Iqra Yasmin Siddique, Iqra Gulzar, Gulalai Bibi, Nasir Rahman, Salma Alshehri, M.D. Alshahrani, Wafa Mohammed Almalki, Vineet Tirth, Ali Algahtani, Nazish, Aurangzeb Khan

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  23. First‐Principles Exploration of the Mechanical Flexibility and Multifunctional Properties of Aluminum‐ and Zinc‐Based Chalcopyrites for Energy Applications

    Luminescence · 2025-11-01

    Safia Abdullah R Alharbi, Banat Gul, Muhammad Salman Khan, Siti Maisarah Aziz

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  24. From Sc to Y in CaCu3MSe4: Bonding reorganization, band-edge alignment, and transport tunability from first principles

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  25. Bond-rigidity heterogeneity induced anomalous strong bond–strong anharmonicity and coherent phonon transport in the ultralow lattice thermal conductivity compounds X Ag Y ( X = K , Rb , Cs ; Y = S , Se , Te )

    Physical review. B./Physical review. B · 2026-05-15

    Xinrui Li, Yinchang Zhao, Pengfei Sui, Jun Ni, Zhenhong Dai

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  26. First-principles study of electronic structure, optical response, and thermal properties of MgCu3MSe4 (M = al, Ga, Sc, Y)

    Radiation Physics and Chemistry · 2026-05-21

    Khamael Mohammed Abualnaja, Safia Abdullah R Alharbi, G. Murtaza

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  27. First-principles insights into cation-dependent properties of Na2CuRhF6 and Rb2CuRhF6 double perovskites for UV optoelectronic applications

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    Hadjer Bendjilali, Debidatta Behera, Aiswarya Priyambada, Kalpana Sahoo, Sanat Kumar Mukherjee, Adnène Arbi

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  28. Computational insights into the structural, electronic, optical and photocatalytic behavior of halide perovskites for solar-fuel generation

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