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

DMREF：合作研究：HybriD3：用于光电应用的有机-无机混合半导体材料的发现、设计和传播

• 批准号: 1729297
• 负责人: Volker Blum
• 金额: $ 56.25万
• 依托单位: Duke University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-10-01 至 2023-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1729297&HistoricalAwards=false
• 关键词: DMREF; Collaborative; Research; HybriD3; Discovery

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.

非技术描述：该项目名为“杂化3”，旨在加速新型结晶有机-无机杂化半导体的设计、发现和推广。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，目标有机成分集成到该框架中。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(如硅)完全是无机的，但有机-无机杂化打开了合成有机化学的全部武器库，用于调整和提炼所产生的材料和相关性能。具体地说，目前的项目针对的是所谓的有机-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，以更好地适应节能照明和具有成本效益的制造技术这一重要目标。然而，要探索的材料空间是一般性的、多功能的，还没有被详尽地绘制出来，而且可能会揭示出具有非常不同的、前所未有的和可调的功能的材料，因为这项研究的重点是了解以前未探索的有机和无机杂化成分之间的相互作用。传播的一个关键成果将是一个全面的、可轻松浏览的现有、预测和新合成的有机-无机杂化材料的数据库，以确保在目前围绕这一材料类别的更广泛的研究人员社区中加速发展这一材料空间。技术描述：杂交D3是一项综合的、多管齐下的努力，利用理论和计算、合成、光谱学和光电设备原型。这项活动将创造和利用技术，更有效地计算预测有机-无机杂化材料、其载体性质和激发，有针对性地合成和表征已确定的材料前景。该项目还将针对所开发的混合材料的概念验证设备(主要是光发射)进行演示。因此，它将使我们能够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/或沉积薄膜或大块晶体来操纵这些性质。计划中的数据库将作为整个社区的首选资源发挥长期作用。投资促进机构还将促进杂交D3数据纳入更广泛的社区数据库，如材料项目、aflowlib或游牧数据储存库。最后，可持续的数据传播将通过与行业领军企业斯普林格材料公司的合作来确保，在他们的产品中包括杂交D3数据。私人投资机构还计划将杂交号3开发的软件和数据库作为开源发布，并通过确保感兴趣的研究人员能够为杂交号3开发的代码库做出贡献，围绕该项目建立一个用户社区。这将使该项目有更广泛的增长。这方面对高级数字基础设施办公室的软件集群特别感兴趣，该办公室为这一奖项提供了共同资金。

项目成果

Coherent Phonon‐Induced Modulation of Charge Transfer in 2D Hybrid Perovskites

二维混合钙钛矿中电荷转移的相干声子诱导调制

• DOI: 10.1002/adfm.202213021
• 发表时间: 2023
• 期刊: Advanced Functional Materials
• 影响因子: 19
• 作者: Seyitliyev, Dovletgeldi;Qin, Xixi;Jana, Manoj K.;Janke, Svenja M.;Zhong, Xiaowei;You, Wei;Mitzi, David B.;Blum, Volker;Gundogdu, Kenan
• 通讯作者: Gundogdu, Kenan

All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

用于具有数字原子中心轨道的分子中性激发的全电子从头 Bethe-Salpeter 方程方法

• DOI: 10.1063/1.5123290
• 发表时间: 2020
• 期刊: Journal of Chemical Physics
• 影响因子: 4.4
• 作者: Chi Liu;Jan Kloppenburg;Yi Yao;Xinguo Ren;Heiko Appel;Yosuke Kanai;Volker Blum
• 通讯作者: Volker Blum

Quasi-four-component method with numeric atom-centered orbitals for relativistic density functional simulations of molecules and solids

• DOI: 10.1103/physrevb.103.245144
• 发表时间: 2021-06
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Rundong Zhao;V. Yu;Kimberly Zhang;Yunlong Xiao;Yong Zhang;V. Blum

Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation

• DOI: 10.1039/c9mh00366e
• 发表时间: 2019-10-01
• 期刊: MATERIALS HORIZONS
• 影响因子: 13.3
• 作者: Dunlap-Shohl, Wiley A.;Barraza, E. Tomas;Mitzi, David B.
• 通讯作者: Mitzi, David B.

Structure and electronic tunability of acene alkylamine based layered hybrid organic-inorganic perovskites from first principles

基于第一原理的并苯烷基胺基层状杂化有机-无机钙钛矿的结构和电子可调性

• DOI: 10.1103/physrevmaterials.7.084601
• 发表时间: 2023
• 期刊: Physical Review Materials
• 影响因子: 3.4
• 作者: Song, Ruyi;Liu, Chi;Kanai, Yosuke;Mitzi, David B.;Blum, Volker
• 通讯作者: Blum, Volker