Condensed Matter Physics Commons^™

Density Functional Theory Study Of Two-Dimensional Boron Nitride Films, Pradip R. Niraula

Dissertations, Theses, and Capstone Projects

Since graphene was isolated in 2004, the number of two-dimensional (2D) materials and their scientific relevance have grown exponentially. Besides graphene, one of the most important and technolocially promizing 2D materials that has emerged in recent years is hexagonal boron nitride, in its monolayer or multilayer form. In my thesis work, I used density functional theory (DFT) calculations to investigate the properties of boron nitride films. In particular, I first studied the properties (i.e. formation energy, defect states, and structure) of point charged defects in monolayer and bilayer hexagonal boron nitride, and subsequently, I focused on the linear and nonlinear …