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TT: Fachverband Tiefe Temperaturen
TT 54: 2D Materials IV: Graphene (joint session O/TT)
TT 54.2: Talk
Wednesday, March 20, 2024, 15:15–15:30, MA 005
Design of electronic structure and transport in S-doped few-layer graphene — •Armin Sahinovic1, Paolo Fortugno2, Nicholas Wilson3, Hartmut Wiggers2, and Rossitza Pentcheva1 — 1Department of Physics, Universität Duisburg-Essen — 2Institute for Energy and Materials Processes - Reactive Fluids, Universität Duisburg-Essen — 3Department of Chemical Engineering, University of Waterloo
While the properties of N- and S-doped graphene have been addressed previously [1], the interplay between defects, doping and the layered structure of FLG are largely unknown. Based on density functional theory calculations we explore the formation energies and electronic structure of different defect types as a function of concentration and distribution. We find a layer dependence of the doping allowing for a design of the electronic structure. The surface layers are favored for doping, giving rise to buckling and a modified band structure such as a band gap opening not found for doping the center layers. Experiments on the synthesis of S-doped FLG in a microwave plasma reactor show S incorporation and a conductivity increase of up to 50%. This is consistent with the transport properties, obtained via BoltZtrap2 [2], revealing that S doping enhances the conductivity in FLG. We hereby show that tailoring the S incorporation into FLG enables one to design the electronic structure in view of energy conversion and storage applications.
[1] J.H Lee et al., Nanomaterials, 9, 268 (2019)
[2] G.K.H. Madsen et al., Comput. Phys. Commun., 231, 140 (2018)
Keywords: density functional theory; few-layer graphene; doping; transport properties; 2D materials