Electronic Structure Calculations for Graphene based NEMS and Devices


SNIC 2017/1-242


SNAC Medium

Principal Investigator:

Frank Niklaus


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

10304: Den kondenserade materiens fysik




We perform extensive first-principle calculations applied on 2D materials, their substrate interactions and their interactions with adsorbates. Our work has currently been focused in graphene in the paradigm of modeling and simulating graphene-based gas sensors. In particular, calculations on graphene-based humidity and carbon dioxide sensors are done examining the combined interaction of adsorbates on top of graphene sheet and the underlying defected substrate surfaces on the electronic structure of graphene sheets in collaboration with leading experimentalists in KTH as well as Chalmers [1-5]. Further investigations are crucial to a comprehensive understanding of these materials. So, expanding the calculations to test the response of contact and back gate materials to such adsorbates on top of the graphene sheet is of great importance. Moreover, examining the effect of defects in the graphene sheet as well is believed to have a strong effect on the transport properties. Finally, with the help of high throughput algorithms and frameworks, high-throughput calculations of graphene-based systems will allow a complete picture of the transport properties of graphene with different forms of defects. With the help of such outstanding computing resources, we can perform extensive density functional theory (DFT) calculations with supercells reaching 1000 atoms to arrive at an unparalleled understanding of graphene’s sensing mechanisms.