International Journal of Materials Science and Applications

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Study of the Effect of Gallium Replacement by Thallium in CuGa(1-x)TlxS2 Structure by First-Principles Calculations on CASTEP

Received: 2 September 2023    Accepted: 26 September 2023    Published: 14 October 2023
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Abstract

A natural extension of the zinc-blende compounds from which they crystallographically derive, chalcopyrites are of great interest to the scientific community. Indeed, this family of compounds has many applications, from optoelectronics to diiodes electroluminescence. In order to improve their properties, the current study employs first-principles calculations using the CASTEP software to investigate the effect of gallium substitutional by thallium atoms (TlGa) in the CuGaS2 (CGS) chalcopyrite structure. The effect, including structural, electrical and optical properties was studied. Several representatives semiconductors CuGa(1-x)TlxS2 were studied, x represents the atomic ratio of Thallium taken from 0 to 40. Properties, convergence of the cutoff energy and the K-mesh were carried out based on first-principles calculations of density functional theory (DFT). The optimized cutoff energy and the optimized K-mesh was found to be 420 eV, 6 6 3 respectively. The results show that, TlGa doping induced intermediate band (IB), which can be ascribed to donors’ states. That results in a shift of the conduction band minimum (CBM) of CGS towards lower energies. When increasing Tl atomic ratio, the band gap energy decreases from 0.758 (x=0) to 0.172 eV (x=0.40). From optical properties study, CuGa0.78Tl0.22S2, CuGa0.67Tl0.33S2, CuGa0.60Tl0.40S2 showed high absorption coefficient in visible light range, at ca. 1.5 eV. These results suggest that the substitution of Ga by Tl can significantly impact the optical and electrical properties of compounds may have potential applications in photovoltaic, photocatalytic and optoelectronic devices.

DOI 10.11648/j.ijmsa.20231205.12
Published in International Journal of Materials Science and Applications (Volume 12, Issue 5, September 2023)
Page(s) 67-74
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

First-principles Calculations, Doping, Chalcopyrite Structure, Intermediate Band, Band Gap Energy, Absorption Coefficient

References
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    Sangare Kassoum, Diomande Sékou, Bede Affoué Lucie. (2023). Study of the Effect of Gallium Replacement by Thallium in CuGa(1-x)TlxS2 Structure by First-Principles Calculations on CASTEP. International Journal of Materials Science and Applications, 12(5), 67-74. https://doi.org/10.11648/j.ijmsa.20231205.12

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    Sangare Kassoum; Diomande Sékou; Bede Affoué Lucie. Study of the Effect of Gallium Replacement by Thallium in CuGa(1-x)TlxS2 Structure by First-Principles Calculations on CASTEP. Int. J. Mater. Sci. Appl. 2023, 12(5), 67-74. doi: 10.11648/j.ijmsa.20231205.12

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    AMA Style

    Sangare Kassoum, Diomande Sékou, Bede Affoué Lucie. Study of the Effect of Gallium Replacement by Thallium in CuGa(1-x)TlxS2 Structure by First-Principles Calculations on CASTEP. Int J Mater Sci Appl. 2023;12(5):67-74. doi: 10.11648/j.ijmsa.20231205.12

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  • @article{10.11648/j.ijmsa.20231205.12,
      author = {Sangare Kassoum and Diomande Sékou and Bede Affoué Lucie},
      title = {Study of the Effect of Gallium Replacement by Thallium in CuGa(1-x)TlxS2 Structure by First-Principles Calculations on CASTEP},
      journal = {International Journal of Materials Science and Applications},
      volume = {12},
      number = {5},
      pages = {67-74},
      doi = {10.11648/j.ijmsa.20231205.12},
      url = {https://doi.org/10.11648/j.ijmsa.20231205.12},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20231205.12},
      abstract = {A natural extension of the zinc-blende compounds from which they crystallographically derive, chalcopyrites are of great interest to the scientific community. Indeed, this family of compounds has many applications, from optoelectronics to diiodes electroluminescence. In order to improve their properties, the current study employs first-principles calculations using the CASTEP software to investigate the effect of gallium substitutional by thallium atoms (TlGa) in the CuGaS2 (CGS) chalcopyrite structure. The effect, including structural, electrical and optical properties was studied. Several representatives semiconductors CuGa(1-x)TlxS2 were studied, x represents the atomic ratio of Thallium taken from 0 to 40. Properties, convergence of the cutoff energy and the K-mesh were carried out based on first-principles calculations of density functional theory (DFT). The optimized cutoff energy and the optimized K-mesh was found to be 420 eV, 6 6 3 respectively. The results show that, TlGa doping induced intermediate band (IB), which can be ascribed to donors’ states. That results in a shift of the conduction band minimum (CBM) of CGS towards lower energies. When increasing Tl atomic ratio, the band gap energy decreases from 0.758 (x=0) to 0.172 eV (x=0.40). From optical properties study, CuGa0.78Tl0.22S2, CuGa0.67Tl0.33S2, CuGa0.60Tl0.40S2 showed high absorption coefficient in visible light range, at ca. 1.5 eV. These results suggest that the substitution of Ga by Tl can significantly impact the optical and electrical properties of compounds may have potential applications in photovoltaic, photocatalytic and optoelectronic devices.},
     year = {2023}
    }
    

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  • TY  - JOUR
    T1  - Study of the Effect of Gallium Replacement by Thallium in CuGa(1-x)TlxS2 Structure by First-Principles Calculations on CASTEP
    AU  - Sangare Kassoum
    AU  - Diomande Sékou
    AU  - Bede Affoué Lucie
    Y1  - 2023/10/14
    PY  - 2023
    N1  - https://doi.org/10.11648/j.ijmsa.20231205.12
    DO  - 10.11648/j.ijmsa.20231205.12
    T2  - International Journal of Materials Science and Applications
    JF  - International Journal of Materials Science and Applications
    JO  - International Journal of Materials Science and Applications
    SP  - 67
    EP  - 74
    PB  - Science Publishing Group
    SN  - 2327-2643
    UR  - https://doi.org/10.11648/j.ijmsa.20231205.12
    AB  - A natural extension of the zinc-blende compounds from which they crystallographically derive, chalcopyrites are of great interest to the scientific community. Indeed, this family of compounds has many applications, from optoelectronics to diiodes electroluminescence. In order to improve their properties, the current study employs first-principles calculations using the CASTEP software to investigate the effect of gallium substitutional by thallium atoms (TlGa) in the CuGaS2 (CGS) chalcopyrite structure. The effect, including structural, electrical and optical properties was studied. Several representatives semiconductors CuGa(1-x)TlxS2 were studied, x represents the atomic ratio of Thallium taken from 0 to 40. Properties, convergence of the cutoff energy and the K-mesh were carried out based on first-principles calculations of density functional theory (DFT). The optimized cutoff energy and the optimized K-mesh was found to be 420 eV, 6 6 3 respectively. The results show that, TlGa doping induced intermediate band (IB), which can be ascribed to donors’ states. That results in a shift of the conduction band minimum (CBM) of CGS towards lower energies. When increasing Tl atomic ratio, the band gap energy decreases from 0.758 (x=0) to 0.172 eV (x=0.40). From optical properties study, CuGa0.78Tl0.22S2, CuGa0.67Tl0.33S2, CuGa0.60Tl0.40S2 showed high absorption coefficient in visible light range, at ca. 1.5 eV. These results suggest that the substitution of Ga by Tl can significantly impact the optical and electrical properties of compounds may have potential applications in photovoltaic, photocatalytic and optoelectronic devices.
    VL  - 12
    IS  - 5
    ER  - 

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Author Information
  • Department of Agro-Industrial Sciences and Technologies (AIST), UFR Agriculture, Halieutic Resources and Agro-Industry (AHRAI), University of San Pedro, San Pedro, Ivory Coast

  • Department of Agro-Industrial Sciences and Technologies (AIST), UFR Agriculture, Halieutic Resources and Agro-Industry (AHRAI), University of San Pedro, San Pedro, Ivory Coast

  • Department of Sciences of Structure and Matter (SSMT), Laboratory of Constitution and Reaction of Matter (LCRM), University of Félix Houphouët-Boigny, Abidjan, Ivory Coast

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