Repurposing Crystalline Materials for Strong Terahertz Generation

重新利用晶体材料产生强太赫兹

• 批准号: 2104317
• 负责人: Jeremy Johnson
• 金额: $ 55.52万
• 依托单位: Brigham Young University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-09-01 至 2025-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2104317&HistoricalAwards=false
• 关键词: Repurposing; Crystalline; Materials; Strong; Terahertz

The discovery of new materials is driving technology development in many fields, such as renewable energy and communications. Researchers often record useful characteristics of materials in searchable databases. These databases are valuable because materials designed with one purpose in mind could find completely different applications. How to discover these unrealized applications is a both a great challenge and an opportunity. This project will combine data mining with computer-based modeling to predict how efficiently any given material will generate terahertz (THz) light. High quality crystals of promising candidates will be grown and tested. This approach will lead to new state-of-the-art high-intensity terahertz generating materials, in turn enabling advances in biological research, chemical monitoring, and wireless communications. This project will help to train a new generation of students in the interdisciplinary areas of data science and materials development. The PI directs the Talmage Research Internship program to provide research experiences to undergraduate students from colleges without strong research programs. The co-PI coordinates a freshman mentoring program to ensure a diverse group of undergraduate students can begin and continue to participate in research that leads to productive careers as researchers in chemistry and material science.The design and discovery of advanced solid materials with useful properties and functionalities is essential to the advancement of many fields, including spectroscopy, catalysis, electron transport, energy storage and release, and air and water purification. For these applications, the microscopic properties of molecular building blocks, along with specific surface geometries, molecular packing, and molecular orientation in the solid state govern the function of the material. Traditionally, it can take years to identify, crystalize, and develop THz generators. The research team uses data mining tools to search structural databases and identify materials with unique solid-state properties, which can be optimized for applications that differ from their original reported use. Combining data mining with first-principles calculations enables the identification of extremely promising materials to maximize success rates in materials development. This powerful combination enables the identification of ideal candidate molecules with high molecular hyperpolarizabilities that pack with high densities and favorable interactions giving non-centrosymmetric head-to-tail configurations for efficient THz generation. The most promising candidates will be synthesized, crystallized, and tested for THz generation efficiency. The research team’s strategy greatly accelerates the materials development process by allowing the team to use crystallographic data and first-principles computations to calculate linear and nonlinear optical properties at near IR and THz frequencies, enabling the team to predict the strength of THz generation, as well as the generated THz spectrum for essentially any material in the Cambridge Crystallographic Data Centre (CCDC) database. The research team demonstrates that data mining combined with first-principles calculations can maximize success rates in materials development, which will be applicable to many research areas.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.

新材料的发现正在推动许多领域的技术发展，如可再生能源和通信。研究人员经常在可检索的数据库中记录材料的有用特征。这些数据库是有价值的，因为为一个目的而设计的材料可以找到完全不同的应用。如何发现这些尚未实现的应用既是一个巨大的挑战，也是一个机遇。该项目将结合数据挖掘和基于计算机的建模来预测任何给定材料产生太赫兹（THz）光的效率。高质量的有希望的候选晶体将被生长和测试。这种方法将导致新的最先进的高强度太赫兹产生材料，进而使生物研究、化学监测和无线通信取得进展。该项目将有助于培养数据科学和材料开发跨学科领域的新一代学生。PI指导Talmage研究实习计划，为来自没有强大研究项目的大学的本科生提供研究经验。该项目协调了一个新生指导项目，以确保不同群体的本科生能够开始并继续参与研究，从而成为化学和材料科学领域的研究人员。设计和发现具有有用特性和功能的先进固体材料对许多领域的进步至关重要，包括光谱学、催化、电子传输、能量储存和释放、空气和水净化。在这些应用中，分子构建块的微观特性，以及特定的表面几何形状、分子填充和固体状态下的分子取向决定了材料的功能。传统上，识别、结晶和开发太赫兹发生器可能需要数年时间。研究小组使用数据挖掘工具来搜索结构数据库，并识别具有独特固态特性的材料，这些材料可以针对不同于原始报告用途的应用进行优化。将数据挖掘与第一性原理计算相结合，可以识别极有前途的材料，从而最大限度地提高材料开发的成功率。这种强大的组合能够识别具有高分子超极化性的理想候选分子，这些分子具有高密度和有利的相互作用，从而提供非中心对称的头到尾结构，从而有效地产生太赫兹。最有希望的候选材料将被合成、结晶，并测试太赫兹产生效率。该研究团队的策略通过允许团队使用晶体学数据和第一线原理计算来计算近红外和太赫兹频率下的线性和非线性光学特性，极大地加速了材料的开发过程，使团队能够预测太赫兹产生的强度，以及剑桥晶体学数据中心（CCDC）数据库中几乎任何材料产生的太赫兹光谱。研究小组证明，数据挖掘与第一性原理计算相结合可以最大限度地提高材料开发的成功率，这将适用于许多研究领域。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Optical Rectification from Next Generation Organic THz Generation Crystals

下一代有机太赫兹晶体的光学整流

• DOI: 10.1364/fio.2022.jw5b.22
• 发表时间: 2022
• 期刊: Frontiers in Optics + Laser Science 2022
• 作者: Green, Natalie K.;Palmer, Bruce Wayne;Rader, Claire;Zaccardi, Zac;Ludlow, Daisy J.;Lutz, Matthew J.;Alejandro, Aldair;Nielson, Megan F.;Valdivia-Berroeta, Gabriel A.
• 通讯作者: Valdivia-Berroeta, Gabriel A.

Efficient Broadband THz Generation from New Standards in Optical Rectification

根据光整流新标准高效产生宽带太赫兹

• DOI: 10.1364/cleo_at.2023.jth2a.115
• 发表时间: 2023
• 期刊: CLEO 2023
• 作者: Green, Natalie K.;Palmer, Bruce Wayne;Rader, Claire;Ho, Sin-Hang Enoch;Zaccardi, Zachary B.;Ludlow, Daisy J.;Lutz, Matthew J.;Alejandro, Aldair;Nielson, Megan F.;Valdivia-Berroeta, Gabriel A.
• 通讯作者: Valdivia-Berroeta, Gabriel A.

A New Screening Methodology for THz Generation Crystals

太赫兹晶体的新筛选方法

• DOI: 10.1364/fio.2022.jtu5a.20
• 发表时间: 2022
• 期刊: Frontiers in Optics + Laser Science 2022
• 作者: Valdivia-Berroeta, Gabriel A.;Rader, Claire;Green, Natalie K.;Ludlow, Daisy J.;Petersen, Paige;Chartrand, Caitlin;Barlow, Connor;Smith, Stacey J.;Michaelis, David J.
• 通讯作者: Michaelis, David J.

Layered Terahertz Crystal Structures for Improved Terahertz Output

用于改善太赫兹输出的层状太赫兹晶体结构

• DOI: 10.1364/fio.2022.jw5b.16
• 发表时间: 2022
• 期刊: Frontiers in Optics + Laser Science 2022
• 作者: Ludlow, Daisy J.;Alejandro, Aldair;Petersen, Paige K.;Green, Natalie K.;Holland, Kayla M.;N’diaye, Fatoumata;Manwaring, Tanner;Michaelis, David J.;Johnson, Jeremy A.
• 通讯作者: Johnson, Jeremy A.

Improved Terahertz Output from Layered Organic Crystal Structures

层状有机晶体结构改善太赫兹输出

• DOI: 10.1364/cleo_at.2023.jw2a.53
• 发表时间: 2023
• 期刊: CLEO 2023
• 作者: Ludlow, Daisy J.;Alejandro, Aldair;Petersen, Paige K.;Holland, Kayla M.;N’diaye, Fatoumata;Manwaring, Tanner;Michaelis, David J.;Johnson, Jeremy A.
• 通讯作者: Johnson, Jeremy A.