Roar Articles

New models may help better predict how promising compounds are for photovoltaic applications

Research conducted by:

Saeed S. I. Almishal, doctoral student, materials science and engineering, Penn State Harrisburg, Ola Rashwan, assistant professor of mechanical engineering, Penn State Harrisburg

Tags:

chemicals compounds solar energy engineering solar

Research Summary:

The researchers propose a method that 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 for use in solar and other applications.

How Roar played a role in this research:

Computations for this research were performed on the Pennsylvania State University's Institute for Computational and Data Sciences' Roar supercomputer.

Publication Details

Article Title:

New accurate molecular dynamics potential function to model the phase transformation of cesium lead triiodide perovskite (CsPbI3)

Published In:

Royal Society of Chemistry

Abstract:

Inorganic metallic halide perovskites and cesium lead triiodide, CsPbI3, 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 CsPbI3. 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.

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