Band structure of graphene using empirical pseudopotentials

Studying the electronic band structure is necessary to understand the physics behind electron transport in devices made of the material under consideration. Graphene has been in the limelight of ground breaking research in the recent past and will continue to be in the future, as scientists around the world have been giving special attention to this remarkable material in pursuit of advancement in the semiconductor device industry by making use of many of its fascinating properties.

Although several different approaches have been proposed for the calculation of the band structure, the empirical methods have proven to be more convenient, since we can arrive at a reasonable result close to what has been found experimentally without a huge computational trade-off by varying some relevant parameters. Moreover, a method based on a plane wave basis has been found to be extremely compatible with advanced methods for device modeling and simulation such as a semi-classical Monte Carlo. The purpose of this study is to extract fitting parameters for the calculation of band structure of graphene using the empirical pseudopotential method, which can be used for further research, such as theoretical modeling and simulation of graphene-based devices. Since various methods have been proposed for the calculation of these pseudopotentials, we will also briefly study the effect of different pseudopotentials on the band structure of bilayer graphene.