Berlin 2024 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 59: Transport: Poster
TT 59.9: Poster
Mittwoch, 20. März 2024, 15:00–18:00, Poster E
Adsorped or intercalated nickel atoms in graphene based materials: stability and electronic properties — •Daniel Dick1,2,3, Florian Fuchs1,2,3, and Jörg Schuster1,2,3 — 1Center for Microtechnologies, Chemnitz University of Technology, Chemnitz, Germany — 2Fraunhofer Insitute for Electronic Nano Systems (ENAS), Chemnitz, Germany — 3Center for Materials, Architectures and Integration of Nanomembranes (MAIN), Chemnitz University of Technology, 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 atomic 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.
Keywords: graphene based material; graphite intercalation compound; nickel intercalation; atomic structure; electronic structure theory