Computational Synthetic Growth and design of nanostructured and 2D materials

NAISS 2024/5-127


NAISS Medium Compute

Principal Investigator:

Gueorgui Gueorguiev


Linköpings universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10399: Other Physics Topics

Tertiary Classification:

10407: Theoretical Chemistry



I have developed an original approach - the Synthetic Growth Concept (SGC) for predictive simulations of inherently nanostructured materials. Besides offering all the advantages of other Density Functional Theory-based concepts, the SGC achieves much more: reliable simulation of structural formation and growth of a compound, identification of its bonding features and structural patterns, relating them to its properties, and assessing its synthesis feasibility by evaluating deposition techniques, precursors and their concentrations. Currently the SGC is being developed to the next level challenge by incorporating appropriate Molecular Dynamics schemes that scale up and thus improve representativeness of model systems, permit explicitly introducing temperature in the simulations, etc. By the means of SGC, we will resolve essential issues of structure, synthesizability and tailoring of application-inspired properties, for several classes of original materials: 1) III-Nitrides, including aspects of growth, surfaces, functionalization, and low-dimensional phases, with a special emphasis on AlN and two-dimensional hexagonal AlN sheets introduced by the applicant, which may constitute a synthesizable wide band-gap alternative to graphene; 2) Rare Earth III-Nitrides; 3) Nanostructured oxides such as InO and GaO; 4) Increasingly important line of research Group III bismides, ultrathin and 2D systems, intercalated materials, in close collaboration with experimentalists for experimental verification of predicted systems and compounds; 5) Increasingly important line of research: Magnetic properties of 2D materials, 2D topological insulators, 2D materials in confinement; 6) /another expanding line of research/ Group III Nitride nanorods: Developing the mesoscopic Phase Field Model applied to semiconductors. Own development of DFT parametrizations.