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

非技术描述：该项目名为“Hybrid 3”，旨在加速新型晶体有机-无机混合半导体的设计、发现和传播。要考虑的材料通常由形成连接框架的合适的无机半导体组成，目标有机组分整合到该连接框架中。虽然有机材料具有独特的属性，包括重量轻，机械灵活性和可能的强光发射，但无机系统提供了与优异的半导体和光学特性相关的独特优势。值得注意的是，虽然传统半导体（例如，硅）是严格的无机物，有机-无机混合物开辟了合成有机化学的全部武器库，用于调整和精炼所得材料和相关性能。具体来说，目前的项目针对所谓的有机-无机（或混合）钙钛矿的范例，旨在确定发光二极管的新材料机会，更适合解决节能照明和成本效益制造技术的重要目标。然而，要探索的材料空间是通用的，多功能的，尚未完全绘制，并且可能会暴露具有非常不同，前所未有和可调功能的材料，因为研究重点是了解有机和无机混合成分之间以前未探索的相互作用。一个关键的可交付成果将是一个全面的、易于浏览的现有的、预测的和新合成的有机-无机杂化材料数据库，以确保在更广泛的研究人员群体中加速这一材料领域的发展。技术描述：HybridD 3是一个综合的、多管齐下的努力，利用理论和计算、合成、光谱学和光电器件原型。该活动将创建和利用技术来更有效地计算预测有机-无机杂化材料，其载体特性和激发，用于有针对性地合成和表征已确定的材料前景。该项目还将针对开发的混合材料进行概念验证设备（主要是光发射）演示。因此，它将使更好地理解关键的物理过程，如载流子传输，有机和无机子组分之间的电荷/能量转移，载流子复合，以及如何通过细化结构，合成和/或沉积薄膜或块状晶体来操纵这些特性。计划中的数据库将作为整个社区的一个长期资源发挥作用。PI还将促进Hybrid 3数据纳入更广泛的社区数据库，如Materials Project，aflowlib或NoMaD数据库。最后，通过与行业领导者Springer Materials的合作，将Hybrid 3数据纳入其产品中，以确保可持续的数据传播。PI还计划将Hybrid 3开发的软件和数据库作为开源发布，并围绕该项目建立一个用户社区，确保感兴趣的研究人员能够为Hybrid 3开发的代码库做出贡献。这将使该项目得到更广泛的发展。高级网络基础设施办公室的软件集群对此特别感兴趣，该办公室为该奖项提供了共同资助。

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.