First-Principles Determination of Thermal Properties in Nano-Structured Hexagonal Solids with Doping Modifications for Thermal Energy Harvesting

摘要

Using the Quasi-continuum model of grapheme developed in the first phase of the work, we estimated thermal conductivity of graphene with relaxation associated with scattering of phonons by topological Stone-Wales defects. Work is in progress to estimate thermal conductivity using Kubo- Greenwood formula as well as the Fermi golden rule-based phenomenological approach. These three approaches will help in understanding thermal transport properties of graphene at a basic level.