Multiscale modelling of 2D Inorganic-Organic Hybrid Materials for Nonlinear Optics
Abstract
We propose the development of a computational protocol for multiscale modelling of 2D materials, and in particular their non-linear optical function, and to use this protocol to design new such materials with specific application and performance. The project will be carried out in close collaboration with experimentalists for feedback and validation. The proposal builds on one hand on a long term experience of the PI on developing fundamental theory and computer implementations of non-linear optical properties of materials, and, on the other hand, on his more recent work on developing multiscale modelling of molecular and material properties, primarily so-called quantum mechanics molecular mechanics approaches. This development now makes it possible to accurately model of a variety of molecular systems and materials in heterogeneous and to determine their non-linear optical functions. It furthermore makes it possible to derive simplifying structure-property and structure–function relationships that are useful for design of new materials with properties made of order.By coupling modeling guided rational design with synthetic and characterization efforts we will create an interactive, real-time feedback loop for validation and prediction that can generate new design principles for producing functional nanostructures. A goal is to establish the scientific foundation for programmable, stimuli-responsive multi-domain and functionally-graded nanostructures and hybrid organic-inorganic nanocomposites that will enable manipulation of light and exhibit optical responses that cannot be realized in existing materials, for example the production of high performance materials for all optical switching and intensity dependent optical output. Close collaboration and exchange of best practices will also be carried out with other relevant theory groups.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Apr 09, 2018
- Source ID
- FA95501810032
Entities
People
- Hans Ågren
Organizations
- Air Force Office of Scientific Research
- Royal Institute of Technology
- United States Air Force