Date of Award


Document Type

Open Access Dissertation

Degree Name

Doctor of Philosophy in Physics (PhD)

Administrative Home Department

Department of Physics

Advisor 1

Ravindra Pandey

Committee Member 1

Max Seel

Committee Member 2

Ranjit Pati

Committee Member 3

Loredana Valenzano


Two dimensional (2D) materials have been extensively studied due to their novel properties and technologically important applications. Especially, the discovery of graphene has stimulated an avalanche of investigations to exploit its novel properties for applications at nanoscale. In the post-silicon era, graphene has been widely regarded as the most promising building blocks for the electronic devices. However, its metallic nature together with sensitivity to the environment leads to somewhat limited scope of applications. A finite band gap in a material is known to be essential for the fabrication of devices such as transistors. Such a limitation associated with graphene has led to the exploration of 2D materials beyond graphene. My work in this thesis can be broadly classified into two parts. The first part is focused on exploring the properties of some new 2D materials that have been synthesized in experiments using first-principles calculations based on density functional theory. Specifically, the electronic properties of group IV monolayer graphyne and group V monolayer phosphorene, engineering of their properties with external strain and defects, and the oxidation and degradation of phosphorene in air are investigated. The second part is focused on computational design of new 2D materials that have not been synthesized in experiments yet. For example, the structure and stability of antimonene and carbon phosphide monolayers are studied. These theoretical investigations in the present thesis not only improve our understandings on the physics and chemistry of existing 2D materials, but also lead to the fabrication of novel 2D materials for future applications.