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Functionalization Of 2d-Zno For Selective Gas Sensing: First-Principles Analysis, Alaa F. M. Shaheen

Mechanical Engineering Theses

The scope of this MSc thesis is to theoretically search for suitable materials and relevant factors (e.g., dopants and catalysts) to induce gas sensing (GS) selectivity towards harmful gases such as H₂, H₂S, and CO₂, under ambient conditions. We chose as material 2D-ZnO Honeycomb in the form of nanoribbon (ZnO-NR), which is very promising in the gas sensing applications. We employed a state-of-the-art computational method, based on a combination of the density-functional theory (DFT) and the Non-Equilibrium Green’s Functions (NEGF) formalism, which both are incorporated in Atomistic Toolkit (ATK) package. This package is famous …