Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors

Abstract

Two-dimensional (2D) semiconductors have garnered substantial recognition as viable alternatives to traditional three-dimensional, or bulk, crystals of the silicon era. This new class of materials are generally immune to short-channel effects, featuring large surface-to-volume ratios, an absence of dangling bonds and highly tunable physical properties. Using density functional theory (DFT) simulations, this Ph.D. research aims to investigate the effects of structural modifications (i.e. applied strain and defects) on the mechanical and electronic properties of a series of emerging 2D semiconductors of elemental-type (phosphorene and antimonene) and oxide-type (tin (II) oxide) materials. The studies presented herein demonstrate the development and application of reliable DFT-driven computational models to probe 2D semiconductors at the atomic level. This thesis contributes to the understanding of the physical properties of these 2D semiconductors as well as provides a foundational basis for further exploration of their potential applications through targeted engineering of the nanostructure.