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) New line of research Group III bismides and oxides, ultrathin and 2D systems, intercalated materials, in close collaboration with experimentalists for experimental verification of predicted materials;
6) New line of research 2D topological insulators and 2D magnetic materials;
Research lines 5 and 6 are expected to generate additional large output files. It is not always possible to stream such data files to the personal accounts of the team members.