Computational Study of Promising Materials for the Application in Gas sensors and Rechargeable Batteries

Abstract

The first part of the presentation is dedicated to the study of fundamental charge transport processes involved in the organic semiconductors in general, and the organic and two-dimensional (2D) transition metal dichalcogenides (TMD) based gas sensing materials, in particular. This part underlines the study of charge transport phenomena in different organic semiconductors and ultimately establishes a general relation between charge transport parameters and gas sensing properties of organic devices, by considering a newly designed NNDMNH2 nanowire as a prototype. Additionally, it also demonstrates 2D HfTe2 nanosheet, an inorganic semi-metallic material, as a promising NO gas sensor. The second part focuses on investigating electrode materials for various Li and post-Li ion rechargeable batteries. In particular, we investigated (i) the diffusion kinetics of Na in various forms of Si anode for Na-ion battery, (ii) Li-diffusion, structural evaluation, and reaction mechanism in conversion-reaction based anode material--Sn2S3, for Li-ion battery, and (iii) Lastly, highlights our prediction for 2D TMD ScS2 as a potential cathode material for alkali-ion batteries (Li, Na, K) and beyond.