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RESEARCH PAPER · Optical Materials · 2019

Electronic and optical properties of wide band gap Tl3TaS4: A promising surface acoustic wave material

Tuan V. Vu, Anatoliy A. Lavrentyev, B.V. Gabrelian, K.F. Kalmykova, V.V. Sidorkin, D.M. Hoat, Hien Duy Tong, Duy Phu Tran, Oleg Yu Khyzhun, Dat Duy Vo

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Electronic and optical properties of wide band gap Tl3TaS4: A promising surface acoustic wave materialOriginalAb initio study of the structural, electronic, optical and elastic properties of promising optoelectronic and thermoelectric compounds MgSc2X4 (X = S; Se)13Electronic and optical properties and upper light yield estimation of new scintillating material T l M g C l 3 : Ab initio study21A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2)15A DFT study on the electronic structure, magnetic and optical properties of Er doped ZnO: Effect of Er concentration and native defects33Effects of coexistence of Mo and Zn vacancies with different valence states and interstitial H on the magneto-optical properties of ZnO: First-principles calculations2Ultralow lattice thermal conductivity in bulk and monolayer TlCuSe: a comparative study from first-principles7New photocatalytic materials based on alumina with reduced band gap: A DFT approach to study the band structure and optical properties59Triaxial strain enhanced thermoelectric performance and conversion efficiency in Tl3TaSe45Investigating the effect of Pb doping on the structural, electronic, magnetic, and optical properties of wurtzite CdS3Potential thermoelectric material Tl 3 XS 4 (X = V, Nb, Ta) with ultralow lattice thermal conductivity3Ab-Initio investigation of the structural, elastic, electronic, magnetic and optical properties of Mn-doped ZnSe wurtzite: Application in solar cells1Bandgap engineering and optical anisotropy in AHf1-xTixS3 (A=Ca,Sr): A DFT-based comparative study0Electronic Structure Characteristics of Complex Chalcogenides, Halides, and Oxides from Quantum-Mechanical Calculations0Supercell design via first principle calculation approach to investigate the band structure and optoelectronic properties of α -Al 2 O 3 doped with indium, boron, and arsenic0Nitrogen concentration-dependent electronic, magnetic, and optical properties of anatase TiO 2 : Implications for visible-light photocatalysis from DFT calculations0

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  1. Ab initio study of the structural, electronic, optical and elastic properties of promising optoelectronic and thermoelectric compounds MgSc2X4 (X = S; Se)

    Journal of Solid State Chemistry · 2020-10-05

    Khang D. Pham, Mohamed Batouche, D.E. Si Mohammed, Taieb Seddik, Tuan V. Vu, Dat Duy Vo, Nguyen N. Hieu, Oleg Yu Khyzhun

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  2. Electronic and optical properties and upper light yield estimation of new scintillating material T l M g C l 3 : Ab initio study

    Results in Physics · 2021-08-17

    Mohammad N. Murshed, Mohamed E. El Sayed, Sufyan Naji, Ahmed Samir

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  3. A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2)

    Journal of Molecular Graphics and Modelling · 2021-10-13

    Hossein Nourmohamadi, Mehdi D. Esrafili, Valeh Aghazadeh

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  4. A DFT study on the electronic structure, magnetic and optical properties of Er doped ZnO: Effect of Er concentration and native defects

    Computational Condensed Matter · 2021-12-21

    Mohamed Achehboune, Mohammed Khenfouch, Issam Boukhoubza, Issam Derkaoui, Bakang Moses Mothudi, Izeddine Zorkani, Anouar Jorio

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  5. Effects of coexistence of Mo and Zn vacancies with different valence states and interstitial H on the magneto-optical properties of ZnO: First-principles calculations

    Chemical Physics · 2022-05-21

    Shulin Sha, Qingyu Hou, Mude Qi, Chunwang Zhao

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  6. Ultralow lattice thermal conductivity in bulk and monolayer TlCuSe: a comparative study from first-principles

    Journal of Physics D Applied Physics · 2023-08-21

    Qiong Xia, Zhiyuan Xu, Lei Hu, Yushen Liu, Guoying Gao

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  7. New photocatalytic materials based on alumina with reduced band gap: A DFT approach to study the band structure and optical properties

    Heliyon · 2024-02-28

    Taha Yasin Ahmed, Shujahadeen B. Aziz, Elham M. A. Dannoun

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  8. Triaxial strain enhanced thermoelectric performance and conversion efficiency in Tl3TaSe4

    Journal of Alloys and Compounds · 2024-08-06

    Xiefei Song, Guangzhao Wang, Siyu Gan, Haiyan Yang, Xiaopan Li, Yuncheng Shen, Yuhui Luo, Ning Wang

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  9. Investigating the effect of Pb doping on the structural, electronic, magnetic, and optical properties of wurtzite CdS

    Physica B Condensed Matter · 2024-09-13

    Mohamed Benkhali, J. Kharbach, A. Rezzouk, Mohammed Ouazzani-Jamil

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  10. Potential thermoelectric material Tl 3 XS 4 (X = V, Nb, Ta) with ultralow lattice thermal conductivity

    Physical Chemistry Chemical Physics · 2024-12-10

    Xiefei Song, Guangzhao Wang, Wenzhong Li, Siyu Gan, Cai Yun Yan, Dekun Ma, Yuhui Luo, Yao He, Ning Wang

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  11. Ab-Initio investigation of the structural, elastic, electronic, magnetic and optical properties of Mn-doped ZnSe wurtzite: Application in solar cells

    Journal of Physics and Chemistry of Solids · 2025-10-04

    Mohamed Benkhali, Walid Chatar, J. Kharbach, Mohammed Ouazzani Jamil, A. Rezzouk

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  12. Bandgap engineering and optical anisotropy in AHf1-xTixS3 (A=Ca,Sr): A DFT-based comparative study

    Computational Condensed Matter · 2026-02-26

    A.K. Sneha, Saji Joseph, Thomas Mathew, Vincent Mathew, Vincent Mathew

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  13. Electronic Structure Characteristics of Complex Chalcogenides, Halides, and Oxides from Quantum-Mechanical Calculations

    Advanced Engineering Research · 2026-04-09

    Anatoly A. Lavrentyev, B.V. Gabrelian, Vu Van Tuan, K.F. Kalmykova

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  14. Supercell design via first principle calculation approach to investigate the band structure and optoelectronic properties of α -Al 2 O 3 doped with indium, boron, and arsenic

    Physica Scripta · 2026-04-24

    Taha Yasin Ahmed, Salah Raza Saeed, Omed Gh. Abdullah, Shujahadeen Bakr Aziz

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  15. Nitrogen concentration-dependent electronic, magnetic, and optical properties of anatase TiO 2 : Implications for visible-light photocatalysis from DFT calculations

    Main Group Chemistry · 2026-10-07

    Otmane Sadek, Еl Mahdi Bouabdalli, Hajjaji Abdelowahed

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