First Principles Study of Thermoelectric Properties of Zinc-Oxide Nanowires

Abstract

Nanostructures have a significant promise as potential building blocks for the next generation thermoelectric devices. While the thermal transport properties of bulk materials have been intensely studied, the understanding of nanostructure thermoelectric properties and their interrelation is still incomplete. In this thesis I propose to study the thermoelectric properties of ZnO nanowires as a prototype nanostructure and investigate the relation between the relevant thermoelectric parameters, e.g., electric conductivity, Seebeck coefficient, and thermal conductivity. In addition, I will report on research conducted to determine the dependence of thermoelectric properties on the atomic structure as well as the relationship that nanowire (NW) size bears to these properties. The study will be performed within the density functional theory and Boltzmann transport theory framework.