A DFT Study of Alkali Metal Adsorption on Bismuthene as Anode material

In my research period, I decided to work on the energy storage devices which are at the heart of current research activities for the future of humankind. I have chosen to work on the energy storage materials especially the materials involved in Lithium ion battery (LIBs), Sodium ion battery (NaIBs) and potassium ion battery (KIBs). Through the literature survey, I decided to work on bismuthene to finds its implementations as an anode material in LIBs, NaIBs and KIBs. The entire study is theoretical in nature using first principle calculations based on density functional theory (DFT). Firstly, I optimized its structure and studied its structural properties. Then I decided to adsorb the alkali metal (Li, Na and K) on bismuthene in order to investigate its behavior after adsorption because bismuthene itself is a semiconductor having greater stability to operate at or above room temperature. For the batteries to operate, it is necessary that the host material should show the metallic behavior. Gradually, increasing number of alkali- metal adsorption (Li, Na and K) on bismuthene replaces its semi conducting behavior in favor of metallic one as sketched in Figure.

In addition to study the electronic properties of the anode material, their migration properties are also estimated using climbing nudged elastic band (CI-NEB) simulations operating on DFT-B as sketched in the Figure.

 Prior to the previous studies, I have also calculated the specific theoretical capacities and open circuit voltage which are the important factors in the operation of batteries. My findings suggests that high storage capacity of 2275mAh, 2149 mAh, 1896 mAh and extremely low diffusion barrier of 0.15eV, 0.06eV, 0.002eV for Li, Na and K respectively make bismuthene a potential candidate. To conclude this, we have comprehensively explored a new 2D material bismuthene as a potential candidate to find its implementations as an anode material in LIBs, NaIBs and KIBs.

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