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RESEARCH PAPER · Journal of Alloys and Compounds · 2020

Ab initio prediction of the elastic, electronic and optical properties of a new family of diamond-like semiconductors, Li2HgMS4 (M = Si, Ge and Sn)

S. Alnujaim, Abdelmadjid Bouhemadou, Abdelhak Bedjaoui, Saad Bin-Omran, Yarub Al-Douri, R. Khenata, Said Maabed

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42 direct citing works

Ab initio prediction of the elastic, electronic and optical properties of a new family of diamond-like semiconductors, Li2HgMS4 (M = Si, Ge and Sn)OriginalStrain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor99Van der Waals heterostructures of Janus XSeTe (X = Mo, W) and arsenene monolayers: A first principles study18First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)161Structural evolution, lattice dynamics, electronic and thermal properties of VH2 under high pressure10Study of irradiation temperature effect on change of structural, optical, and strength properties of BeO ceramics when irradiated with Ar8+ and Xe22 heavy ions3Tuning the electronic structure and optical properties of β-Te/g-SiC and β-Te/MoS2 van der Waals heterostructure2Microcrystal-Induced Crystallization Effect for High-Quality Germanium/Silicon Heteroepitaxial Nanofilms9Magnetic, magnetocaloric and thermoelectric investigations of perovskite LaFeO3 compound: First principles and Monte Carlo calculations60Insight into the Structural, Magneto-electronic, and Mechanical Characteristic of Y2MnZ (Z = Al, Ga, In) via DFT Computation7Evaluation of structural, morphological and optical properties of CdO nanostructures16First-principles calculations to investigate ultra-wide bandgap semiconductor behavior of NaMgF3 fluoro-perovskite with external static isotropic pressure and its impact on optical properties60Photocatalytic and tunable optical absorption properties of sandwich-like p-n type LaBO3/KNbO3 (B = Al, Ga) heterostructures1Ab-initio method to investigate perovskites BiXO3(X = Be, Ca, Mg, Na, K, Li) for spintronics applications24Structural, elastic, electronic and optical properties of the newly synthesized selenides Tl2CdXSe4 (X = Ge, Sn)11First-principles calculations to investigate the interfacial energy and electronic properties of Mg/AlN interface29An Experimental and Theoretical Study of the Optical Properties of (C2H7N4O)2BiCl5 for an Optoelectronic Application10Physical insights on the ultralow thermal conductivity of Ag8XSe6 (X = Si, Ge, and Sn)17Ab initio study of the optoelectronic properties of α-Ba2SnS46Prediction of new stable crystal structures for ternary ErAgTe2 and YAgTe2 semiconductors: Ab initio study7Structural, mechanical, electronic and optical properties of a new quaternary SrFZnAs compound: A first-principles insight2First-Principles Analysis of CuMg2InS4: Insights into Optical, Piezoelectric, and Thermoelectric Properties8First-principles analysis of the structural, thermodynamic, elastic and thermoelectric properties of LuXCo2Sb2 (X = V, Nb and Ta) double half Heusler alloys10First-principles study of the effect of oxygen vacancy and iridium doping on formaldehyde adsorption on the La 2 O 3 (001) surface8Exploring ZnFeSnO4 double spinel: A thorough investigation of mechanical, dynamical, magneto-electronic properties and lattice thermal conductivity3A comprehensive computational investigation on the physical properties of the chalcogenide ternary Y2ZnX4 (Y = In, Ga; X = S, Se) compounds3First-principles calculation to investigate structural, electronic, optical, and thermodynamics properties of perovskite KXO3 (K Ta and Zn) alloys for photovoltaic and smart window applications47Half-metallic ferromagnetic and optical properties of YScO 3 (Y = Ni, Pd, and Pt) perovskite: A first principles study32Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights18Electronic, phononic, and superconducting properties of FeH x ( x = 1–6) at 150 GPa3Optoelectronic and thermoelectric response of lead-free halide double perovskites Rb 2 BiAuX 6 (X = Cl, Br, I) for energy storage applications9Exploring a new perovskite chalcogenide compound LaScSe3: A promising material for optoelectronic and thermoelectric applications2Advanced modeling and impedance spectroscopy analysis of a high performance perovskite solar cell based on Ag₂MgSnS₄ photoactive absorber12Structural stability, large optical absorption, and high-performance thermoelectric transport in quaternary diamond-like K2VCuX4 (X = S, Te) semiconductors0Diamond-like quaternary chalcogenides A2VAgS4 (A = K, Rb, Cs) as earth-abundant candidates for near-room-temperature thermoelectric waste-heat recovery: a first-principles study0

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  1. Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor

    Journal of Alloys and Compounds · 2020-08-21

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  2. Van der Waals heterostructures of Janus XSeTe (X = Mo, W) and arsenene monolayers: A first principles study

    Materials Science in Semiconductor Processing · 2020-11-27

    Huiqin Zhao, Feng Xie, Yushen Liu, Baoan Bian, Guofeng Yang, Yu Ding, Yan Gu, Yingzhou Yu, Xiu‐Mei Zhang, Xinxia Huo, Bin Hua, Xianfeng Ni, Qian Fan, Xing Gu

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  3. First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)

    Solid State Sciences · 2021-02-16

    Ahlem Khireddine, Abdelmadjid Bouhemadou, S. Alnujaim, Nacir Guechi, Saad Bin-Omran, Yarub Al-Douri, R. Khenata, Said Maabed, A.K. Kushwaha

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  4. Structural evolution, lattice dynamics, electronic and thermal properties of VH2 under high pressure

    Solid State Communications · 2021-03-26

    Shiquan Feng, Feng Guo, Yingyu Zhang, Feng Miao, Zheng Wang, Chaosheng Yuan, Kun Yang

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  5. Study of irradiation temperature effect on change of structural, optical, and strength properties of BeO ceramics when irradiated with Ar8+ and Xe22 heavy ions

    Journal of Materials Science Materials in Electronics · 2021-03-28

    Azamat E. Ryskulov, Maxim Vladimirovich Zdorovets, Artem Leonidovich Kozlovskiy, Dmitriy Igorevich Shlimas, S. B. Kislitsin, В.В. Углов

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  6. Tuning the electronic structure and optical properties of β-Te/g-SiC and β-Te/MoS2 van der Waals heterostructure

    Materials Chemistry and Physics · 2021-07-17

    Taowen Xue, Kewei Tang, Weihong Qi, Yaru Wei, Guoliang Ru

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  7. Microcrystal-Induced Crystallization Effect for High-Quality Germanium/Silicon Heteroepitaxial Nanofilms

    ACS Applied Electronic Materials · 2021-08-10

    Jiafen Ding, Haochen Tong, Jia Long, Rui Zhang, Bolei Zhang, Chong Wang, Yu Yang, Rongfei Wang, Shi‐Li Shen, Kai Xiong, Jie Yang, Hongchen Pan, Feng Qiu

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  8. Magnetic, magnetocaloric and thermoelectric investigations of perovskite LaFeO3 compound: First principles and Monte Carlo calculations

    Computational and Theoretical Chemistry · 2021-08-20

    N. Tahiri, Smahane Dahbi, Ibtissam Dani, Omar El Bounagui, Hamid Ez-zahraouy A

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  9. Insight into the Structural, Magneto-electronic, and Mechanical Characteristic of Y2MnZ (Z = Al, Ga, In) via DFT Computation

    Journal of Superconductivity and Novel Magnetism · 2021-09-16

    C. Zouaneb, Fethallah Dahmane, Taieb Seddik, R. Khenata, Abdelmadjid Bouhemadou, Shah Khalid, Hocine Meradji, Vipul Srivastava, Sikander Azam, S. Bin Omran

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  10. Evaluation of structural, morphological and optical properties of CdO nanostructures

    Ceramics International · 2021-09-21

    T. Prakash, Е. Ranjith Kumar, G. Neri, Tahani M. Bawazeer, Kholood M. Alkhamis, Alaa M. Munshi, Salman S. Alharthi, Nashwa M. El‐Metwaly

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  11. First-principles calculations to investigate ultra-wide bandgap semiconductor behavior of NaMgF3 fluoro-perovskite with external static isotropic pressure and its impact on optical properties

    Optik · 2021-12-27

    Jalil Ur Rehman, Muhammad Usman, Muhammad Bilal Tahir, Abid Hussain, Muhammad Awais Rehman, Muhammad Sagir, Hussein Alrobei, Sami Ullah, Mohammed Ali Assiri

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  12. Photocatalytic and tunable optical absorption properties of sandwich-like p-n type LaBO3/KNbO3 (B = Al, Ga) heterostructures

    Physica E Low-dimensional Systems and Nanostructures · 2022-02-01

    Jun Li, Tongtong Xu, Wenjing Wu, Yanqing Shen, Zhongxiang Zhou

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  13. Ab-initio method to investigate perovskites BiXO3(X = Be, Ca, Mg, Na, K, Li) for spintronics applications

    Solid State Sciences · 2022-02-24

    Sudharsan Balasubramanian, Shobana Priyanka D, M. Srinivasan, P. Ramasamy

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  14. Structural, elastic, electronic and optical properties of the newly synthesized selenides Tl2CdXSe4 (X = Ge, Sn)

    The European Physical Journal B · 2022-03-01

    S. Karkour, Abdelmadjid Bouhemadou, Djamel Allali, Khelifa Haddadi, Saad Bin-Omran, R. Khenata, Yarub Al-Douri, Abdelhak Ferhat Hamida, Ahmadi Mohammad Hadi, Alaa Farag Abd El-Rehim

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  15. First-principles calculations to investigate the interfacial energy and electronic properties of Mg/AlN interface

    Journal of Physics and Chemistry of Solids · 2022-03-23

    Tianxing Yang, Xiaohong Chen, Wei Li, Xiujun Han, Ping Liu

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  16. An Experimental and Theoretical Study of the Optical Properties of (C2H7N4O)2BiCl5 for an Optoelectronic Application

    Inorganics · 2022-04-01

    Hela Ferjani, Youssef Ben Smida, Damian Chinedu Onwudiwe, Nuha Y. Elamin, Safa Ezzine, Norah S. Almotlaq

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  17. Physical insights on the ultralow thermal conductivity of Ag8XSe6 (X = Si, Ge, and Sn)

    Inorganic Chemistry Communications · 2022-06-15

    E. Deligöz, Hacı Özışık, Emre Bölen

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  18. Ab initio study of the optoelectronic properties of α-Ba2SnS4

    Materials Science in Semiconductor Processing · 2022-07-07

    Youssef Ben Smida, Hela Ferjani, Abdelwaheb Boukhachem, Damian Chinedu Onwudiwe, Nuha Y. Elamin, Ahmed Hichem Hamzaoui

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  19. Prediction of new stable crystal structures for ternary ErAgTe2 and YAgTe2 semiconductors: Ab initio study

    Solid State Sciences · 2023-03-16

    E. Deligöz, Hacı Özışık, Havva Bogaz Ozisik

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  20. Structural, mechanical, electronic and optical properties of a new quaternary SrFZnAs compound: A first-principles insight

    Computational Condensed Matter · 2023-06-02

    Kheira Hamaida, Azzeddine Mokadem, Abdelhak Baizid, M’hamed Guezzoul, Oussama Baraka, M’hammed Bouslama, Abdelkader Nebatti Ech‐Chergui, Mahmoud Bedrouni, Tayeb Saoud, Mahfoud Abdelkrim

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  21. First-Principles Analysis of CuMg2InS4: Insights into Optical, Piezoelectric, and Thermoelectric Properties

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    Ouafaa Sadouki, Friha Khelfaoui, Fabien Fontaine‐Vive, Keltouma Boudia, Hayat Hocine, Enis Sert, Ahmed Redha Benrekia, Mama Hamlat, Amel Slamani, Fadila Belkharroubi, Kadda Amara

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  22. First-principles analysis of the structural, thermodynamic, elastic and thermoelectric properties of LuXCo2Sb2 (X = V, Nb and Ta) double half Heusler alloys

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  23. First-principles study of the effect of oxygen vacancy and iridium doping on formaldehyde adsorption on the La 2 O 3 (001) surface

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  24. Exploring ZnFeSnO4 double spinel: A thorough investigation of mechanical, dynamical, magneto-electronic properties and lattice thermal conductivity

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  25. A comprehensive computational investigation on the physical properties of the chalcogenide ternary Y2ZnX4 (Y = In, Ga; X = S, Se) compounds

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  26. First-principles calculation to investigate structural, electronic, optical, and thermodynamics properties of perovskite KXO3 (K Ta and Zn) alloys for photovoltaic and smart window applications

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  27. Half-metallic ferromagnetic and optical properties of YScO 3 (Y = Ni, Pd, and Pt) perovskite: A first principles study

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  28. Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights

    Computational and Theoretical Chemistry · 2024-09-25

    Shoukat Hussain, Jalil Ur Rehman

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  29. Electronic, phononic, and superconducting properties of FeH x ( x = 1–6) at 150 GPa

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  30. Optoelectronic and thermoelectric response of lead-free halide double perovskites Rb 2 BiAuX 6 (X = Cl, Br, I) for energy storage applications

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  31. Exploring a new perovskite chalcogenide compound LaScSe3: A promising material for optoelectronic and thermoelectric applications

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  32. Advanced modeling and impedance spectroscopy analysis of a high performance perovskite solar cell based on Ag₂MgSnS₄ photoactive absorber

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  34. Diamond-like quaternary chalcogenides A2VAgS4 (A = K, Rb, Cs) as earth-abundant candidates for near-room-temperature thermoelectric waste-heat recovery: a first-principles study

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