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Correlations and defects in graphene and related materials: Charge and heat transport

Subject Area Theoretical Condensed Matter Physics
Experimental Condensed Matter Physics
Synthesis and Properties of Functional Materials
Theoretical Chemistry: Molecules, Materials, Surfaces
Term from 2018 to 2022
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 397373743
 
Final Report Year 2022

Final Report Abstract

The project GRANSPORT aims at developing a global and comprehensive portfolio of realistic modelling tools for studying transport in materials of relevance for technology innovation in the Graphene Flagship. Within the Joint Transnational Call 2017 “Graphene”, GRANSPORT will provide a platform for merging analytical and computational approaches to investigate transport properties of complex forms of graphene and related 2D materials (GRM), including their hybrid structures. The consortium consists of renowned groups that all are very active and experienced in the fields of analytical theory, first-principles calculations, multiscale methods, and experimental studies of graphene and GRM. GRANSPORT establishes a parallel complementary task force to support existing Flagship activities. The key research objectives of the project are as follows: (i) to develop an effective description of graphene and GRM structures, including tight-binding modelling (Kwant) enhanced by Quantum Monte-Carlo and DMRG machinery, hydrodynamic and kinetic-equation description of GRM with machine learning component; (ii) to study, both theoretically and experimentally, charge and heat transport, correlations, as well as far-from-equilibrium kinetics; (iii) to investigate the interplay of elastic and transport properties of GRM, applying multiscale modelling to achieve high predictability of theoretical description in detailed comparison with experiment; (iv) to bring together theory and experimental efforts in order to design and investigate novel devices based on GRM heterostructures and superconductors; (v) to work out interfaces between nano- and mesoscale computational approaches, including experimental characterization, microscopic validation and parameterization of large-scale models and establishing the library of defects and impurities in GRM. By exploring the charge and heat transport from nano- to mesoscale, GRANSPORT develops conceptually new approaches to complex structures to exploit the potential of 2D materials for electronic, plasmonic, photonic, and quantum communication applications. The consortium gathers leading groups in analytical theory and multiscale quantum simulations, from ab initio methods through large-scale system modeling. By its structure and partnership, the consortium is maximally suited to align its research objectives with the priorities and challenges established within the Graphene Flagship project.

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