DMREF: Collaborative Research: HybriD3: Discovery, Design, Dissemination of Organic-Inorganic Hybrid Semiconductor Materials for Optoelectronic Applications

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Non-technical Description: This project, called "HybriD3", aims to accelerate the Design, Discovery, and Dissemination of new crystalline organic-inorganic hybrid semiconductors. The materials to be considered generally consist of a suitable inorganic semiconductor that forms a connected framework, into which targeted organic components integrate. While organic materials have unique attributes, including light weight, mechanical flexibility and possible strong light emission, inorganic systems offer their own unique strengths related to excellent semiconducting and optical characteristics. Notably, while traditional semiconductors (e.g., silicon) are strictly inorganic, organic-inorganic hybrids open up the full arsenal of synthetic organic chemistry for tuning and refining the resulting materials and associated properties. Specifically, the current project targets the paradigm of so-called organic-inorganic (or hybrid) perovskites, aiming to identify new materials opportunities for light-emitting diodes, with better suitability for addressing the important target of energy-efficient lighting and cost-effective manufacturing techniques. However, the materials space to be explored is general, versatile, not yet nearly exhaustively charted, and will likely expose materials with very different, unprecedented and tunable functionality, as the research focuses on understanding previously unexplored interactions between the organic and inorganic hybrid components. A key deliverable for dissemination will be a comprehensive, easily-browsable database of existing, predicted and newly synthesized organic-inorganic hybrids to ensure accelerated development of this materials space among the wider community of researchers now converging around this materials class.Technical Description: HybriD3 is an integrated, multi-pronged effort, leveraging theory and computation, synthesis, spectroscopy and optoelectronic device prototyping. The activity will create and leverage techniques for more effective computational predictions of organic-inorganic hybrid materials, their carrier properties and excitations, for targeted synthesis and characterization of identified materials prospects. The project will also target proof-of-concept device (primarily light emission) demonstration for the developed hybrid materials. It will thus enable better understanding of key physical processes such as carrier transport, charge/energy transfer between the organic and inorganic sub-components, carrier recombination, and how these properties can be manipulated by refining structure, synthesis and/or deposition of the thin-films or bulk crystals. The planned database will play a long-term role as a go-to resource for an entire community. The PIs will also promote the HybriD3 data for inclusion in broader community databases such as the Materials Project, aflowlib, or the NoMaD Data Repository. Finally, sustainable data dissemination will be ensured by a collaboration with industry leader Springer Materials, to include the HybriD3 data in their product. The PIs also plan to release the HybriD3-developed software and database as open source and build a user community around the project by ensuring that interested researchers are able to contribute to the HybriD3-developed codebase. This will allow a wider growth of the project. This aspect is of special interest to the software cluster in the Office of Advanced Cyberinfrastructure, which has provided co-funding for this award.