Computational Synthetic Growth and design of nanostructured and 2D materials
Title: Computational Synthetic Growth and design of nanostructured and 2D materials
DNr: NAISS 2023/5-116
Project Type: NAISS Medium Compute
Principal Investigator: Gueorgui Gueorguiev <>
Affiliation: Linköpings universitet
Duration: 2023-04-01 – 2024-04-01
Classification: 10304 10399 10407


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) new FL compounds, with an emphasis on CFx which is rich in structural diversity and may lead to a new material as significant as Teflon; 3) Carbon-based nano-units for nano-device applications featuring feasible fabrication and controllable tuning of their conductivity; 4) Silicon-transition metal cluster-assembled materials including studies of their excited state properties; 5) Increasingly important line of research Group III bismides and oxides, ultrathin and 2D systems, intercalated materials, in close collaboration with experimentalists for experimental verification of predicted systems and compounds; 6) Increasingly important line of research: Magnetic properties of 2D materials, 2D topological insulators, 2D materials in confinement; 7) /new for 2023/ Group III nanorods: Running and improving Phase Field Model applied to semiconductors. Own development of parametrizations. Research lines 5), 6) and especially 7) gradually become dominating in the project.