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Browsing Physics by Author "MARZIA BATOOL"

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    AB-INITIO STUDY OF SUPERIONIC CONDUCTORS
    (DEPARTMENT OF PHYSICS KINNAIRD COLLEGE FOR WOMEN UNIVERSITY LAHORE,, 2023-05-17) MARZIA BATOOL
    The use of halide materials as solid electrolytes has recently attained gigantic research interest due to their ability to operate at high temperature. Under over present knowledge novel halide electrolytes, such as LiYCl4, LiSmCl4, and LiAlCl4, exhibit high Li-ionic conductivities, approaching 10-3 S/cm, with low activation energies. A considerable experimental as well as theoretical efforts have been made in the identification of optimal combination of Li-M-X, (M: metal, X: halide) that are suitable at high temperature. Whereas, being a novel promising electrolyte material, LiAlCl4, there are not too many literatures available for the electronic, structural characteristics analysis of LiAlCl4. However, these characteristics decides the suitable battery material such as the materials with wide bandgap of ~ 6 eV are highly desirable. In this work, we employ Density Functional Theory (DFT) simulations to conduct a study of Li-M-X with M= Al and X =Cl. Electronic, structural properties and phase stability of LiAlCl4 is found. The values of the bandgap 5.63 eV and 5.2 eV are calculated by the exchange correlation functionals, Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) and the Local Density Approximation (LDA) for LiAlCl4, respectively. Results indicate that the GGA-PBE calculation gives a more desirable value closer to the experimental band gap. These results agree with the true nature of GGA-PBE method. On the other hand, experimental synthesis of electrolytes is time consuming and requires a lengthy process to achieve a perfect solid electrolyte. Computational modeling minimizes cost, time and complements experiments by providing unique theoretical insights to predict the state-of-the-art solid-state electrolytes, which have been rarely reported. Our calculations determined that LiAlCl4 shows promising potential as a battery electrolyte with a band gap of 5.63 eV, indicating the suitability of LiAlCl4 as a superionic conductor