Harnessing unconventional structural degrees of freedom to design new hybrid layered perovskites

利用非常规结构自由度设计新型混合层状钙钛矿

• 批准号: 2312751
• 负责人: Nicole Benedek
• 金额: $ 38.57万
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-09-01 至 2027-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2312751&HistoricalAwards=false
• 关键词: Harnessing; unconventional; structural; degrees; freedom

NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education that aims to use computers to predict and understand the properties of a class of hybrid organic-inorganic oxide materials. Advanced materials shape many of the aspects of modern life, from smart electronics to high-speed communications and renewable energy sources. Despite this, the discovery of materials with technologically useful properties is a slow and difficult process. The development of advanced computational techniques, based on the fundamental laws of physics, together with vast increases in computer power, have transformed the way scientists investigate, discover and design materials for particular applications. For example, the properties of as-yet unsynthesized materials can be predicted and studied using computer simulations, such that experimentalists can focus their efforts on the most promising materials families or compositions. In this project, the PI will investigate the relationship between the chemical composition of a class of hybrid organic-inorganic oxide materials and their lowest-energy structure and physical properties, such as their ability to develop spontaneous polarization that is switchable by applying external electric fields. The aim is to develop a chemically intuitive theory that experimentalists can use to quickly filter promising materials out of the vast number of candidate materials. The results of computer simulations will be validated through close collaboration with experimentalists.This award will also support (i) the PI's scientific workforce development efforts by establishing an exchange program between the PI's group and the Inorganic Chemistry Laboratory at the University of Oxford, UK, with an aim to promote collaboration and knowledge/skills exchange between theoretical/computational groups and experimental groups, and (ii) curricular development efforts at the PI’s institution by introducing and further developing evidence-based techniques into classroom instruction and class design to assist students in formulating effective learning strategies.TECHNICAL SUMMARYThis award supports theoretical and computational research with an aim to elucidate the fundamental physical and chemical factors underlying the structural basis of ferroelectricity and magnetoelectricity in a series of hybrid organic-inorganic Dion-Jacobson oxides. Hybrid organic-inorganic perovskites can exhibit unique structural degrees of freedom; they are unconventional in the sense that they are not observed, and may even be forbidden, in their fully inorganic counterparts. However, in contrast with hybrid halide perovskites, hybrid oxide perovskites have not been explored in detail. In addition, in comparison with inorganic perovskites, the development of a chemically intuitive, microscopic theory that connects the physical mechanisms of particular structural distortions in hybrid organic-inorganic layered perovskite oxides to bonding and crystal chemistry is almost non-existent. In this project, using symmetry principles, first-principles density functional theory calculations and crystal chemical models, the PI will uncover the fundamental knowledge of crystal chemistry and physical mechanisms of ferroelectricity that will enable rational design of hybrid organic-inorganic layered perovskite oxides. The successful completion of this research program is expected to result in the establishment of a new materials platform for designing and discovering novel hybrid organic-inorganic layered perovskites.This award will also support (i) the PI's scientific workforce development efforts by establishing an exchange program between the PI's group and the Inorganic Chemistry Laboratory at the University of Oxford, UK, with an aim to promote collaboration and knowledge/skills exchange between theoretical/computational groups and experimental groups, and (ii) curricular development efforts at the PI’s institution by introducing and further developing evidence-based techniques into classroom instruction and class design to assist students in formulating effective learning strategies.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.

非技术摘要这一奖项支持理论和计算研究和教育，旨在使用计算机来预测和理解一类混合有机无机氧化物材料的特性。先进的材料塑造了现代生活的许多方面，从智能电子设备到高速通信和可再生能源。尽管如此，发现具有技术有用属性的材料是一个缓慢而困难的过程。基于物理学的基本定律以及计算机功率的大幅增加，高级计算技术的开发改变了科学家对特定应用的调查，发现和设计材料的方式。例如，可以使用计算机模拟来预测并研究AS迄今未融合材料的特性，以便实验者可以将精力集中在最有前途的材料家族或组成上。在该项目中，PI将研究一类杂交有机氧化物材料的化学成分与它们最低的能源结构和物理性能之间的关系，例如它们通过应用外部电场开发可切换的赞助商启用极化的能力。目的是开发一种化学直觉的理论，实验者可以用来快速从大量候选材料中过滤承诺材料。计算机模拟的结果将通过与实验者的密切合作来验证。该奖项还将通过在英国牛津大学的PI集团与无机化学实验室之间建立一个交流计划来支持（i）PI的科学劳动力发展工作，以促进理论/计算机组和实验/实验性的努力（II II II II）的努力，以促进PIFORD的无机化学实验室（II）的协作，以促进PIRISPRIAC/II II及（II II II RIGATION）的合作。基于循证的技术进入课堂教学和课堂设计，以帮助学生制定有效的学习策略。技术摘要奖支持理论和计算研究，以阐明一系列杂化有机有机有机体型oxidiides中铁电性和磁性的结构基础的基本物理和化学因素。混合有机无机钙钛矿可以体验独特的结构自由度；从没有观察到的意义上说，它们是非常规的，甚至可能被禁止在其完全无机的对应物中。然而，与混合卤化物钙钛矿相比，尚未详细探讨杂化氧化物钙钛矿。此外，与无机钙钛矿相比，化学直觉的微观理论的发展连接了杂种有机无机层的钙钛矿中特定结构扭曲的物理机制与键合和晶体化学的粘合和晶体化学。在该项目中，使用对称原理，第一原理密度的功能理论计算和晶体化学模型，PI将发现晶体化学的基本知识和铁电性的物理机制，这些知识将实现混合有机造型层状钙岩氧化物的合理设计。 successful completion of this research program is expected to result in the establishment of a new material platform for designing and discovering novel hybrid organic-inorganic layered perovskites.This award will also support (i) the PI's scientific workforce development efforts by establishing an exchange program between the PI's group and the Inorganic Chemistry Laboratory at the University of Oxford, UK, with an aim to promote collaboration and knowledge/skills exchange Between theoretical/computational groups and experimental小组，以及（ii）通过在课堂教学和课堂设计中介绍并进一步开发基于证据的技术，以帮助学生制定有效的学习策略，这奖反映了NSF的法定任务，并被认为是通过基金会的知识分子优点和更广泛的影响审查标准，这将被认为是珍贵的支持，该小组以及（ii）在PI机构中的当前发展工作。