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      New accurate molecular dynamics potential function to model the phase transformation of cesium lead triiodide perovskite (CsPbI 3)

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      RSC Advances
      The Royal Society of Chemistry

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          Abstract

          Inorganic metallic halide perovskites and cesium lead triiodide, CsPbI 3, in particular, have gained enormous attention recently due to their unique photovoltaic properties and low processing temperatures. However, their structural stability and phase transition still need an in-depth investigation to better optimize their optoelectronic properties. For sake of time and cost, Classical Molecular Dynamics (CMD) and first principles calculations are being used to predict the structure stability and phase transition of CsPbI 3. The major challenge of CMD is the choice of proper interatomic potential functions. In this paper, a new hybrid force field is being introduced, which integrates the embedded atomic potentials of Cs–Cs and Pb–Pb with Buckingham–Coulomb potentials. The Buckingham–Coulomb interatomic potential was solely employed as well. The outputs from both force fields were reported and compared to the experimental values. In fact, the new Hybrid Embedded Atomic Buckingham–Coulomb (EABC) potential reproduces, with a great degree of accuracy (within 2.5%), the structural properties, such as the radial distribution functions, interatomic separation distances, and the density. Also, it detects the phase transformation from an orthorhombic into a cubic crystal structure and the melting temperature at 594 K and 750 K respectively which agrees with the experimental values to within 1%. The new proposed hybrid potential proved to be accurate so it could potentially be used to infer the structure stability and the mechanical and thermal properties of the pure inorganic halide perovskites and the mixed halide perovskites as well which are used in various applications.

          Abstract

          The new hybrid potential of CsPbI 3 accurately reproduces the density, structure and phase transformation from orthorhombic to cubic crystal structure.

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          Most cited references51

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                Author and article information

                Journal
                RSC Adv
                RSC Adv
                RA
                RSCACL
                RSC Advances
                The Royal Society of Chemistry
                2046-2069
                17 December 2020
                9 December 2020
                17 December 2020
                : 10
                : 72
                : 44503-44511
                Affiliations
                [a] Penn State Harrisburg USA ola.rashwan@ 123456psu.edu
                Author information
                https://orcid.org/0000-0003-2964-6000
                https://orcid.org/0000-0003-1405-0108
                Article
                d0ra08434d
                10.1039/d0ra08434d
                9058495
                35517159
                a94de9eb-60ad-42b9-aa79-6a001b59db9b
                This journal is © The Royal Society of Chemistry
                History
                : 3 October 2020
                : 18 November 2020
                Page count
                Pages: 9
                Funding
                Funded by: Materials Research Institute, Pennsylvania State University, doi 10.13039/100011612;
                Award ID: Unassigned
                Categories
                Chemistry
                Custom metadata
                Paginated Article

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