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RESEARCH PAPER · Journal of Physics Condensed Matter · 2011

Electronic, optical and lattice dynamic properties of the novel diamond-like semiconductors Li 2 CdGeS 4 and Li 2 CdSnS 4

Yanlu Li, Weiliu Fan, Honggang Sun, Xiufeng Cheng, Pan Li, Xian Zhao

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Electronic, optical and lattice dynamic properties of the novel diamond-like semiconductors Li 2 CdGeS 4 and Li 2 CdSnS 4OriginalCation ordering and physicochemical characterization of the quaternary diamond-like semiconductor Ag2CdGeS451First Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Li2CdGeS43The impact of three new quaternary sulfides on the current predictive tools for structure and composition of diamond-like materials38Theoretical investigations on the elastic, electronic and thermal properties of orthorhombic Li2CdGeS4 under pressure18Electronic structure of non-centrosymmetric Ag2HgSnS4 single crystal24Synthesis and crystal structure of the quaternary compound AgFe2GaTe411Modified Becke–Johnson (mBJ) exchange potential investigations of the optoelectronic structure of the quaternary diamond-like semiconductors Li2CdGeS4 and Li2CdSnS418Crystal structure of the quaternary compounds CuFe2AlSe4 and CuFe2GaSe4 from X-ray powder diffraction12Li 3 AlSiO 5 : the first aluminosilicate as a potential deep-ultraviolet nonlinear optical crystal with the quaternary diamond-like structure54Revealing the origin of the strong second harmonic generation of Li2CdXS4 and Li2CdXS4 (X = Ge or Sn)8Structural Characterization of Two New Quaternary Chalcogenides: CuCo2InTe4 and CuNi2InTe413Crystal structure of the new diamond-like semiconductor CuMn2InSe413Structural, phonon, mechanical, optical, and thermodynamic properties of stable β-La2S3 from first-principles calculations18Structural, elastic, electronic and optical properties of the novel quaternary diamond-like semiconductors Cu2MgSiS4 and Cu2MgGeS433Search for New Half-Metallic Ferromagnets in Quaternary Diamond-Like Compounds I–II2–III–VI4 and I2–II–IV–VI4 (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te)35Search for a new member of parabolic-like spin-gapless semiconductors: The case of diamond-like quaternary compound CuMn2InSe427Theoretical study of structural, elastic and thermodynamic properties of Cu2MgSnX4 (X = S, Se and Te) quaternary compounds12First principle study of structural, electronic, optical and electric properties of Ag2ZnGeX4(S, Se)10First-principles investigation of structural, electronic, optical and thermodynamic properties of KAg2SbS412Ab Initio Study of the Relative Stability and Opto-Electronics Properties of the Cu2MgSiS4 Compound0First principle study of structural, electronic optical and electric properties of Ag2MnSnS49Structural, elastic, electronic, magnetic, optical, and thermoelectric properties of the diamond-like quaternary semiconductor CuMn2InSe462Ab initio prediction of the elastic, electronic and optical properties of a new family of diamond-like semiconductors, Li2HgMS4 (M = Si, Ge and Sn)34Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations34An extensive computational report on the quinary alloys Cu2Zn1−xCdxSnS4 for the solar cell systems: DFT simulation12First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals60Structural, elastic, electronic, optic and thermodynamic properties of Li2BaSnX4 (X= S and Se) alloys: A first-principle study3First-principles study of the electronic structure, optical, thermodynamic, and thermoelectric nature in MgACu3Se4 (A = Sc, Y) semiconductors22Unlocking the lead-free new all inorganic cubic halide perovskites of Ba3MI3 (M = P, As, Sb) with efficiency above 29%19Theoretical analysis of stability, physical properties, and photovoltaic potential of Sr3SbCl3 perovskite across varying pressure conditions via DFT and SCAPS-1D38Comprehensive study of the light-matter interactions, thermoelectric properties, and elastic features of quaternary materials3Thermal Behavior and Degradation Mechanism of Calcium Aluminosilicate Hydrate: The Role of the Calcium:Silicon Ratio Revealed by Molecular Dynamics5AI-assisted optimization of lead-free Rb 2 SiX 6 (X = F, Cl, Br, and I) perovskite solar cells with a 2D buffer layer design using DFT and SCAPS-1D6

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  1. Cation ordering and physicochemical characterization of the quaternary diamond-like semiconductor Ag2CdGeS4

    Journal of Solid State Chemistry · 2012-01-10

    Carl D. Brunetta, William C. III Minsterman, Charles H. Lake, Jennifer A. Aitken

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  2. First Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Li2CdGeS4

    MATERIALS TRANSACTIONS · 2013-01-01

    Weimin Peng, Xiaofeng Li, Junyi Du

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  3. The impact of three new quaternary sulfides on the current predictive tools for structure and composition of diamond-like materials

    Journal of Alloys and Compounds · 2013-05-29

    Carl D. Brunetta, Jacilynn A. Brant, Kimberly A. Rosmus, Kylie M. Henline, Emma Karey, Joseph H. MacNeil, Jennifer A. Aitken

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  4. Theoretical investigations on the elastic, electronic and thermal properties of orthorhombic Li2CdGeS4 under pressure

    Journal of Alloys and Compounds · 2013-07-15

    Xiaofeng Li, Weimin Peng, Hongzhi Fu

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  5. Electronic structure of non-centrosymmetric Ag2HgSnS4 single crystal

    Optical Materials · 2014-02-01

    В. В. Божко, A.P. Tretyak, O.V. Parasyuk, V.A. Ocheretova, Oleg Yu Khyzhun

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  6. Synthesis and crystal structure of the quaternary compound AgFe2GaTe4

    Journal of Alloys and Compounds · 2014-06-11

    Gerzón E. Delgado, Eugenio Quintero, Rafael Tovar, P. Grima, Miguel Quintero

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  7. Modified Becke–Johnson (mBJ) exchange potential investigations of the optoelectronic structure of the quaternary diamond-like semiconductors Li2CdGeS4 and Li2CdSnS4

    Materials Science in Semiconductor Processing · 2015-06-18

    Sikander Azam, Saleem Ayaz Khan, Souraya Goumri‐Said

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  8. Crystal structure of the quaternary compounds CuFe2AlSe4 and CuFe2GaSe4 from X-ray powder diffraction

    Bulletin of Materials Science · 2015-07-21

    Gerzón E. Delgado, Asiloé J. Mora, P. Grima, M MUÑOZ, Salih Duran, M. Quintero, J.M. Briceño

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  9. Li 3 AlSiO 5 : the first aluminosilicate as a potential deep-ultraviolet nonlinear optical crystal with the quaternary diamond-like structure

    Physical Chemistry Chemical Physics · 2015-12-12

    Xinglong Chen, Fangfang Zhang, Lili Liu, Bing‐Hua Lei, Xiaoyu Dong, Zhihua Yang, Hongyi Li, Shilie Pan

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  10. Revealing the origin of the strong second harmonic generation of Li2CdXS4 and Li2CdXS4 (X = Ge or Sn)

    Journal of Applied Physics · 2016-03-04

    A.H. Reshak

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  11. Structural Characterization of Two New Quaternary Chalcogenides: CuCo2InTe4 and CuNi2InTe4

    Materials Research · 2016-10-22

    Gerzón E. Delgado, P. Grima, Luis Nieves, Humberto Cabrera, Jennifer R. Glenn, Jennifer A. Aitken

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  12. Crystal structure of the new diamond-like semiconductor CuMn2InSe4

    Bulletin of Materials Science · 2016-11-29

    Gerzón E. Delgado, V. Sagredo

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  13. Structural, phonon, mechanical, optical, and thermodynamic properties of stable β-La2S3 from first-principles calculations

    Journal of Rare Earths · 2017-03-01

    Xian Zhang, Wenhua Gui, Qian Wu, Qingfeng Zeng

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  14. Structural, elastic, electronic and optical properties of the novel quaternary diamond-like semiconductors Cu2MgSiS4 and Cu2MgGeS4

    Solid State Sciences · 2017-06-14

    Abdelhak Bedjaoui, Abdelmadjid Bouhemadou, S. Aloumi, R. Khenata, Saad Bin-Omran, Yarub Al-Douri, Fatma Saad Saoud, S. Bensalem

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  15. Search for New Half-Metallic Ferromagnets in Quaternary Diamond-Like Compounds I–II2–III–VI4 and I2–II–IV–VI4 (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te)

    Journal of Superconductivity and Novel Magnetism · 2017-11-22

    Saadi Berri

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  16. Search for a new member of parabolic-like spin-gapless semiconductors: The case of diamond-like quaternary compound CuMn2InSe4

    Results in Physics · 2018-06-18

    Yilin Han, R. Khenata, Tingzhou Li, Liying Wang, Xiaotian Wang

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  17. Theoretical study of structural, elastic and thermodynamic properties of Cu2MgSnX4 (X = S, Se and Te) quaternary compounds

    Computational Condensed Matter · 2018-12-28

    Belmorsli Bekki, Kadda Amara, Norredine Marbouh, Friha Khelfaoui, Yassine Benallou, Mohammed Elkeurti, A. Bentayeb

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  18. First principle study of structural, electronic, optical and electric properties of Ag2ZnGeX4(S, Se)

    Computational Condensed Matter · 2019-01-19

    Fatimazahra Nainaa, Naoual Bekkioui, Abderrahman Abbassi, Hamid Ez-zahraouy A

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  19. First-principles investigation of structural, electronic, optical and thermodynamic properties of KAg2SbS4

    Computational Condensed Matter · 2019-02-02

    Saadi Berri, N. Bouarissa, Mouloud Oumertem, Sabah Chami

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  20. Ab Initio Study of the Relative Stability and Opto-Electronics Properties of the Cu2MgSiS4 Compound

    Acta Physica Polonica A · 2019-03-01

    Saliha Ould Said, Kadda Amara, Belmorsli Bekki, B. Soudini

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  21. First principle study of structural, electronic optical and electric properties of Ag2MnSnS4

    Computational Condensed Matter · 2019-10-19

    Fatimazahra Nainaa, Naoual Bekkioui, Abderrahman Abbassi, Hamid Ez-zahraouy A

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  22. Structural, elastic, electronic, magnetic, optical, and thermoelectric properties of the diamond-like quaternary semiconductor CuMn2InSe4

    Journal of Superconductivity and Novel Magnetism · 2019-10-29

    Loubna Salik, Abdelmadjid Bouhemadou, Kaouthar Boudiaf, Fatma Saad Saoud, Saad Bin-Omran, R. Khenata, Yarub Al-Douri, A.H. Reshak

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

    Journal of Alloys and Compounds · 2020-06-10

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

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  24. Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

    Scientific Reports · 2021-05-10

    Sahib Hasan, Khagendra Baral, Neng Li, W. Y. Ching

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  25. An extensive computational report on the quinary alloys Cu2Zn1−xCdxSnS4 for the solar cell systems: DFT simulation

    Computational Condensed Matter · 2022-03-11

    Abdallah Tagrerout, H. Rached, Mohamed Drief, Youcef Guermit, Samah Al‐Qaisi, Messaoud Caid, Djamel Rached

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  26. First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals

    Materials · 2022-04-13

    Sahib Hasan, Saro San, Khagendra Baral, Neng Li, Paul Rulis, W. Y. Ching

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  27. Structural, elastic, electronic, optic and thermodynamic properties of Li2BaSnX4 (X= S and Se) alloys: A first-principle study

    Computational Condensed Matter · 2022-08-01

    Fatima Kadi, Mostefa Zemouli, Habib Boutaleb, Zoheir Akil, Kadda Amara, Mohammed Elkeurti

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  28. First-principles study of the electronic structure, optical, thermodynamic, and thermoelectric nature in MgACu3Se4 (A = Sc, Y) semiconductors

    Optical and Quantum Electronics · 2024-02-01

    Muhammad Salman Khan, Banat Gul, Ghlamallah Benabdellah, Bashir Ahmad, Mohammad Rezaul Karim, Ibrahim Abdullah Alnaser, Hijaz Ahmad

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  29. Unlocking the lead-free new all inorganic cubic halide perovskites of Ba3MI3 (M = P, As, Sb) with efficiency above 29%

    Journal of Materials Science · 2024-12-01

    Md Monirul Islam, Md. Ferdous Rahman, Md. Hafizur Rahman, Mutasem Z. Bani‐Fwaz, Rahul Pandey, Md. Harun-Or-Rashid

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  30. Theoretical analysis of stability, physical properties, and photovoltaic potential of Sr3SbCl3 perovskite across varying pressure conditions via DFT and SCAPS-1D

    Journal of Physics and Chemistry of Solids · 2025-03-30

    Md. Azizur Rahman, Avijit Ghosh, Nasser S. Awwad, Noureddine Ali Elboughdiri, Amnah Mohammed Alsuhaibani, Q. Mohsen, Moamen Salah El-Deen Refat

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  31. Comprehensive study of the light-matter interactions, thermoelectric properties, and elastic features of quaternary materials

    Optical Materials Express · 2025-09-18

    Sharif Abu Alrub, Muhammad Salman Khan

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  32. Thermal Behavior and Degradation Mechanism of Calcium Aluminosilicate Hydrate: The Role of the Calcium:Silicon Ratio Revealed by Molecular Dynamics

    Langmuir · 2025-10-27

    Binbin Zhang, Yanyan Zhou, Yu Ma, Yongning Liang, Di Liu, Yonghui Gao, Menghai Qiao, Jiaona Zhang, Jianhua Zhang, Wei Ling Zhao, Tao Ji

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  33. AI-assisted optimization of lead-free Rb 2 SiX 6 (X = F, Cl, Br, and I) perovskite solar cells with a 2D buffer layer design using DFT and SCAPS-1D

    Dalton Transactions · 2026-01-01

    Md. Tanvir Rahman Shah, Md. Masum Mia, Tanvir Al Galib, Rihan Akter, Abdullah Marzouq Alharbi, Ahmad Irfan, Aijaz Rasool Chaudhry, Md. Ferdous Rahman

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