Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Physics
Ab-Initio Investigation Of 2d Materials For Gas Sensing, Energy Storage And Spintronic Applications, Saba Khan
Ab-Initio Investigation Of 2d Materials For Gas Sensing, Energy Storage And Spintronic Applications, Saba Khan
Dissertations
The field of Two Dimensional (2D) materials has been extensively studied since their discovery in 2004, owing to their remarkable combination of properties. My thesis focuses on exploring novel 2D materials such as Graphene Nanoribbon (GNR), holey carbon nitride C2N, and MXenes for energy storage, gas sensing, and spintronic applications, utilizing state-of-the-art techniques that combine Density Functional Theory (DFT) and Non-Equilibrium Greens Functions (NEGF) formalism; namely Vienna Ab-initio Simulation Package (VASP) and Atomistic Toolkit (ATK) package.
Firstly, on the side of gas sensing, the burning of fossil fuels raises the level of toxic gas and contributes to global …