Dresden 2020 – wissenschaftliches Programm
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TT 66.13: Poster
Donnerstag, 19. März 2020, 15:00–19:00, P2/EG
Adsorped or intercalated nickel atoms in graphene based materials: stability and electronic properties — •Daniel Dick1,2,3, Florian Fuchs2,3,4, and Jörg Schuster2,3,4 — 1Institute of Physics, Technische Universität Chemnitz, Chemnitz, Germany — 2Fraunhofer Institute for Electronic Nano Systems, Chemnitz, Germany — 3Forschungsfabrik Mikroelektronik, Berlin, Germany — 4Center for Microtechnologies, Technische Universität Chemnitz, Chemnitz, Germany
Graphene based materials such as graphene fibers or thin films offer promising electrical properties, which can be further improved by adsorption or by intercalation of dopants. A variety of electron donating species can be considered to fabricate intercalation compounds, many of which have not been studied yet.
We investigate structure, stability and electronic structure of nickel doped graphene, bilayer graphene and graphite using density functional theory. Different positions of the nickel atom are compared. We demonstrate that the energetically optimal position of the nickel atom depends on the nickel concentration. While the nickel atom is in the middle of a hexagon in graphene, it is located at an off-center position in graphite. Furthermore, the stability of the nickel intercalant decreases with increasing nickel concentration. The nickel atom introduces additional bands in the band structure. These bands are located near the Fermi level, leading to improved conductance.