M. Garcia, E. Artacho
Simune Atomistics S.L.,
Keywords: graphene, nanoelectronic devices, DFT, transport, grain boundaries, molecular doping, mechanical strain
Summary:A deep knowledge on the electronic properties of graphene derivatives is critical to successful integration of graphene into future nanoelectronic devices. We investigate the electronic properties of graphene upon adsorption of gases expected to be present at ambient conditions such as nitrogen, oxygen and carbon dioxide. The distortion of the graphene lattice can also lead to changes in the electronic structure and this can affect the properties of graphene. Therefore, understanding the performance of graphene devices while undergoing strain is important to optimize device design and construction. The electronic properties of a single-layer 2D periodic graphene, before and after gas adsorption, under uniaxial strains of different types and magnitudes have been characterized. In addition, the effect of StoneWales defects and grain boundaries on the electronic properties of graphene has also been addressed.