0
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: found
      • Article: found
      Is Open Access

      Electronic structure transition of cubic CsSnCl 3 under pressure: effect of rPBE and PBEsol functionals and GW method

      research-article

      Read this article at

      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Abstract

          The antiperovskites based on metal halides have emerged as potential materials for advanced photovoltaic and electronic device applications. But the wide bandgap of non-toxic CsSnCl 3 reduces its photovoltaic efficiency. Here, we report the change of electronic structure of CsSnCl 3 at different pressure by using GGA-rPBE and GGA-PBEsol functionals and the GW method. We have shown that the prediction of electronic structure transition (semiconducting to metallic state) strongly depends on the exchange-correlation and the GW method gives the most reasonable values of the bandgap under pressure. The pressure increases the electronic density of states close to the Fermi level by pushing the valence electrons upward and thus, reduces the bandgap linearly. Afterward, we have also investigated the influence of pressure on absorption coefficient, and mechanical properties meticulously. Although the pressure shifts the absorption peak to lower photon energies, the absorption coefficient is slightly improved.

          Abstract

          First-principles calculations, Pressure effect, Bandgap tuning, Semiconductor-metallic transition, Absorption, Mechanical properties.

          Related collections

          Most cited references40

          • Record: found
          • Abstract: not found
          • Article: not found

          Special points for Brillouin-zone integrations

            Bookmark
            • Record: found
            • Abstract: not found
            • Article: not found

            Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

              Bookmark
              • Record: found
              • Abstract: found
              • Article: not found

              QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

              QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
                Bookmark

                Author and article information

                Contributors
                Journal
                Heliyon
                Heliyon
                Heliyon
                Elsevier
                2405-8440
                14 August 2021
                August 2021
                14 August 2021
                : 7
                : 8
                : e07796
                Affiliations
                [a ]Department of Physics, Bangladesh University of Engineering and Technology, Dhaka, 100, Bangladesh
                [b ]Basic Science Division, World University of Bangladesh, Dhaka, 1205, Bangladesh
                [c ]EH Solid State Physics Laboratory, Longaer, Gaffargaon, 2233, Mymensingh, Bangladesh
                Author notes
                []Corresponding author. enamul.phy15@ 123456yahoo.com
                Article
                S2405-8440(21)01899-5 e07796
                10.1016/j.heliyon.2021.e07796
                8384891
                2310ac88-09e6-4d55-b5ed-6a726100430e
                © 2021 The Author(s)

                This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

                History
                : 15 May 2021
                : 1 July 2021
                : 12 August 2021
                Categories
                Research Article

                first-principles calculations,pressure effect,bandgap tuning,semiconductor-metallic transition,absorption,mechanical properties

                Comments

                Comment on this article