DMREF: Designing Optical Materials with Small-Molecule Ionic Isolation Lattices (SMILES)

Indiana University, Bloomington IN

Investigators

Abstract

The research team will undertake a multidisciplinary project to create advanced materials with desired optical properties by computational design. This effort will address a long-standing problem in which most fluorescent molecules, which work perfectly in solution, lose their brightness when turned into the solid forms needed for making robust consumer products. This project will attempt to solve this problem by using the brightest fluorescent materials ever discovered, which were created by members of this project team and their collaborators. The materials are called small-molecule ionic isolation lattices (SMILES). They are easily made by mixing two chemicals together; one is a dye that generates the ability to manipulate energy in the form of light and the other is a structure-making compound, called cyanostar, that helps organize the dyes into a checker-board lattice of positive and negative ions. The significance of this project stems from the importance of optical materials in modern technologies such as 3D displays, and for clean energy technologies such as the harvesting of low-energy solar radiation. The project will benefit society by training graduate students, undergraduate students, and postdoctoral coworkers in research, communication, data science and multi-disciplinary collaboration. Outreach will be conducted with museum exhibits and web-based materials for careers in STEM. Technology transfer will be undertaken with start-up, Halophore, Inc. Open-source software and databases will be generated. This project aligns with the Materials Genome Initiative by developing a data-backed computing and experimental workflow for making materials twice as fast or even faster, with a target of also reducing cost. In this project, the research team will design a materials creation workflow relying on data extraction, quantum chemical calculations, and rule-based screening for selecting optimal candidates to use in the discovery and development of optical materials. The rules governing how molecular building blocks assemble into SMILES materials, and the rules dictating how the resulting structures control the optical properties, will be derived by experimental verification and used iteratively to improve the screening. The project has three Aims. Aim 1 seeks to establish the cyberinfrastructure, database, and quantum chemistry methods for a materials creation workflow capable of predicting the optical properties of SMILES-based materials. Aim 2 seeks to expand the classes of dyes that can be used to make SMILES materials and to establish the crystal engineering rules for assembling dyes with different shapes, charges, and redox properties into optical materials. Aim 3 seeks to create materials with blue emission colors, to create materials with superior circular polarized luminescence, and to undertake a high-risk/reward project to discover a solid-state platform for photon upconversion. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.