We aim to perform simulation-aided design for a nanoscopic gas sensor, based on CNTs and graphene. The conduction mechanism of the more realistic gas sensor will be studied by considering a system with hundreds to thousands of atoms using atomistic simulations. Different designs for gas sensing application will be explored and tested, which focus on hybrid materials; CNTs/graphene decorated with elementary functional units (single atoms, single molecules or small groups of molecules). Our results will provide insight to electron transport processes, revealing the behavior of gas sensors at atomic scale. The successful of this research can be used to guide the design of a carbon-based gas sensor and to support the experiment. To this end, we are developing device in collaboration with other experimentalist to fabricate it.
