Investigation into Carbon Vacancies‘ Effects on The Band Gap of Single-Layer Graphene

Since its first manufacture in 2010, Graphene has been a prevailing supermaterial, being considered to be promising in electrical engineering due to its high carrier mobility and great mechanical strength. However, Graphene lacks a band gap in its band structure, which is a determinant factor for semiconductors. This essay will aim to explore the possibility of harnessing structural defects, specifically carbon vacancies, to engineer the band structure of Graphene and thus create a band gap in single-layer graphene. The investigation will be conducted using Material Studio and the CASTEP module. Up to five carbon vacancies are to be created in a single-layer energy-minimised graphene structure and the electric structure will be calculated using density functional analysis (DFT). The information on the band gap will be extracted and displayed against the number of carbon vacancies. The result has shown the possibility of using carbon vacancies to engineer controllable band gaps from 0eV to 0.63eV in single-layer graphene. This has granted insight into the graphene engineering and semiconductor industry.