Document Type


Date of Award

Spring 5-31-2015

Degree Name

Master of Science in Materials Science and Engineering - (M.S.)


Committee for the Interdisciplinary Program in Materials Science and Engineering

First Advisor

N. M. Ravindra

Second Advisor

Michael Jaffe

Third Advisor

Peter Kaufman

Fourth Advisor

Halina Opyrchal


Graphene is a recently discovered two-dimensional crystal. Due to its excellent electronic properties, transport properties, optical properties, and many other features, it has tremendous potential for applications in many areas. This thesis discusses the structure and properties of graphene using several different models of graphene and carries out detailed theoretical studies and calculations of its electronic and optical properties. Using two modules of Materials Studio, CASTAP and Doml3, four graphene models have been constructed. Their electronic and optical properties have also been calculated via these two modules. By comparing the results of calculations with experimental results and the literature, the influence of different structures of these models has been discussed.