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      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/046/0036

    • Keywords

       

      Ternary gallium chalcogenides compounds; Ab-initio calculations; semiconductors; elastic constants; optical properties; electronic properties.

    • Abstract

       

      In this work we have carried out a theoretical study of structural, electronic, elastic and optical properties for the three ternary compounds KGaS$_2$, KGaSe$_2$ and KGaTe$_2$, using the pseudo-potential plane-wave scheme in the framework of the density functional theory. The obtained structural parameters are very close to the available experimental data. The analysis of band structure indicates semiconducting behaviour of these compounds with a direct bandgap. The mechanical properties of the considered KGaQ$_2$ are investigated by predicting the single-crystal elastic constants and the macroscopic elastic parameters, such as the bulk modulus and shear modulus. Our results indicate that all the compounds are mechanically stable and both KGaSe$_2$ and KGaTe$_2$ exhibit a significant elastic anisotropy compared to KGaS$_2$ compound. A set of frequency dependent optical parameters were calculated for incident radiation polarized in the [100], [010] and [001] crystallographic directions, including the complex dielectric function, the refractive index and the absorption coefficient. The studied materials show anisotropic in the optical properties, especially in the real and imaginary part of the dielectric function and in the refraction index. In addition, the obtained results show that our compounds absorb in the UV region.

    • Author Affiliations

       

      A KHELEFHOUM1 2 M BOUCHENAFA2 3 S BOURAHLA2 4 Y BOUROUROU3 A BENMAKHLOUF5 S MAABED3 M SIDOUMOU2

      1. Laboratoire de Traitement de Signal et Imagerie LATSI. Département d’Electronique, Université SAAD DAHLAB Blida 1, BP 9000, Blida, Algeria
      2. Theoretical Physics and Radiation Matter Interaction Laboratory (LPTHIRM)-Physics Department, University of Blida 1, BP 9000, Blida, Algeria
      3. Laboratoire des matériaux pour application et valorisation des énergies renouvelables (LMAVER), Universite Amar Telidji, Laghouat, BP 3000, Laghouat, Algerie
      4. Faculté des Sciences, Université Hassiba Ben Bouali, BP 2000, Chlef, Algeria
      5. Laboratoire de Caractérisation et Valorisation des Ressources Naturelles, Université de Bordj Bou Arreridj, BP 34000, Bordj Bou Arreridj, Algeria

    • Dates

       
      Published
      24 February 2023
      Manuscript received
      22 May 2022
      Accepted
      16 October 2022
      Final version published online
      24 February 2023

    • Supplementary Material

       

  • Bulletin of Materials Science | News

    • Dr Shanti Swarup Bhatnagar for Science and Technology

      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
      Chemical Sciences 2020

      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
      Physical Sciences 2020

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

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