2023

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Browsing 2023 by Author "Madiha Masood Makhdoom"

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    First principal studies of optoelectronics and thermoelectric properties of doped solid state hydrides material for hydrogen storage applications
    (UMT, Lahore, 2023) Madiha Masood Makhdoom
    Hydrogen is considered as potential energy carrier for mobile and stationary storage use. However, the main issue is practical hydrogen storage material for use as fuel. Solid state hydrides offer high hydrogen storage capacity and show improvements both in volumetric and gravimetric capacity. But there is limited knowledge on hydrogen absorption mechanism and composition of material after release of hydrogen. Obtaining a detailed understanding of the relations between crystallographic structure of solid state materials and hydrogen storages are requirement for a possible guided search. Then design of similar transportation in the future. And detailed experimental transportation information of the electronic structure of solid state hydride has not been studied so far. Herein our thesis we will focus on metal hydrides, such as MgH2, NaAlH4, LiAlH4, LiH, LaNi5H6, TiFeH2 and other Metal hydride and will study its properties as a parental material and also by doping it with different dopants. The dopants we use depends upon the facts how it will affect the band gap of material understudy. So, in order to characterize hydride states responsible for transportation properties of Hydrogen storage materials relevant for technology; we use computational approach. This goal will be achieved by WIEN2K as well as BoltzTraP code which will allow us to simultaneously access the valence-band electronic structure as well as core level states.