Modeling of emergent features in functionalized epitaxial graphene (T1)

Project description

The present project aims at a first-principles-based derivation of pathways to modify the electronic, optical and transport properties of epitaxial graphene (EG) by proximity effects while preserving the regular EG honeycomb structure that can be grown on silicon carbide, SiC. The focus is on modifications which have been reported to occur during the nucleation and growth of EG on SiC and on the changes of EG’s electronic properties induced by intercalation or proximity to polar molecular layers. The studies within the present project will predominantly employ the dispersion-corrected density-functional theory (DFT) to study changes of the electronic structure, non-equilibrium Green’s functions (NEGF) extensions for the transport properties and larger-scale kinetic Monte-Carlo simulation (kMC) to assess configuration spaces of defects of SiC, intercalate layers and, perspectively, also dopant distributions, as outlined in more detail below.

Composition of the project group

Project-related publications

Hydrogen Bonds Control Single Chain Conformation, Crystallinity and Electron Transport in Isoelectronic Diketopyrrolopyrrole Copolymers

Q. Wang, S.V. Lenjani, O. Dolynchuk, A.D. Scaccabarozzi, H. Komber, Y. Guo, F. Günther, S. Gemming, R. Magerle, M. Caironi, M. Sommer, Chem. Mater. 33, 668 (2021)


Directionality of metal-induced crystallization and layer exchange in amorphous carbon/nickel thin film stacks

D. Janke, F. Munnik, J. Julin, R. Hübner, J. Grenzer, C. Wüstefeld, S. Gemming, D. Rafaja, M. Krause, J. Carbon 159, 656 (2020)


Autocorrected off-axis holography of two-dimensional materials

F. Kern, M. Linck, D. Wolf, N. Alem, H. Arora, S. Gemming, A. Erbe, A. Zettl, B. Büchner, A. Lubk, Phys. Rev. Res. 2, 043360 (2020)


Probing interlayer excitons in a vertical van der waals p-n junction using a scanning probe microscopy technique

M. Rahaman, C. Wagner, A. Mukherjee, A. Lopez-Rivera, S. Gemming, D.R.T. Zahn, J. Phys. Condens. Matter 31, 114001 (2019)


Tuning the conductance of a molecular wire by the interplay of donor and acceptor units

D. Skidin, T. Erdmann, S. Nikipar, F. Eisenhut, J. Krüger, F. Günther, S. Gemming, A. Kiriy, B. Voit, D.A. Ryndyk, C. Joachim, F. Moresco, G. Cuniberti, Nanoscale 10, 17131 (2018)


Chemical and Electronic Repair Mechanism of Defects in MoS2 Monolayers

A. Förster, S. Gemming, G. Seifert, D. Tománek, ACS Nano 11, 9989 (2017)


Nickel-enhanced graphitic ordering of carbon ad-atoms during physical vapor deposition

R. Wenisch, R. Hübner, F. Munnik, S. Melkhanova, S. Gemming, G. Abrasonis, M. Krause, J. Carbon 100, 656 (2016)


Universality of (2+1)-dimensional restricted solid-on-solid models

J. Kelling, G. Ódor, S. Gemming, Phys. Rev. E 94, 022107 (2016)


High conductivity in molecularly p-doped diketopyrrolopyrrole-based polymer: The impact of a high dopant strength and good structural order

Y. Karpov, T. Erdmann, I. Raguzin, M. Al-Hussein, M. Binner, U. Lappan, M. Stamm, K.L. Gerasimov, T. Beryozkina, V. Bakulev, D.V. Anokhin, D.A. Ivanov, F. Günther, S. Gemming, G. Seifert, B. Voit, R. Di Pietro, A. Kiriy, Adv. Mater. 28, 6003 (2016)


Carbon p electron ferromagnetism in silicon carbide

Y. Wang, Y. Liu, G. Wang, W. Anwand, C.A. Jenkins, E. Arenholz, F. Munnik, O.D. Gordan, G. Salvan, D.R.T. Zahn, X. Chen, S. Gemming, M. Helm, S. Zhou, Sci. Rep. 5, 85999 (2015)


Sibylle Gemming
TU Chemnitz
+49 371 531-33531

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