Studying novel materials using synchrotron-based spectroscopy and density functional calculations

使用基于同步加速器的光谱和密度泛函计算研究新型材料

• 批准号: RGPIN-2020-04337
• 负责人: Moewes, Alexander
• 金额: $ 4.44万
• 依托单位: University of Saskatchewan
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2021
• 资助国家: 加拿大
• 起止时间: 2021-01-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=739900
• 关键词: Studying; novel; materials; using; synchrotron

The outer and less strongly bound electrons of matter are responsible for most material properties including color, chemical bonding, atomic and electronic structure, magnetism, band gap, electrical and heat conductivity, and even super-conductivity. Having the means to measure, model, and understand the outer electrons of a material is the key to understanding and tailoring important physical properties. This research will employ synchrotron-based soft X-ray spectroscopy at the group's own endstation at the Canadian Light Source to answer key questions concerning the structure of new materials in three areas of focus: 1. The role of vacancies in spinelectronic and other materials for new storage devices and high performance computing: Vacancies are important in condensed matter physics but notoriously difficult to detect. We have pioneered a method that allows studying vacancies. We specifically study their role in new ferromagnetic semiconductors for applications that use the electron spin and charge to store information. If realized on a large scale, spintronics will revolutionize computing capabilities by allowing faster processing speed, higher storage density and less energy consumption. 2. New materials for LED lighting applications: We focus on the detailed characterization and development of the electronic structures of a series of next-generation, rare earth-doped, nitride phosphors. These narrow-band-emitting, high-efficiency phosphors have demonstrated outstanding potential for use in phosphor-converted light emitting diodes (pc-LEDs), a technology poised to replace traditional incandescent lights. They are expected to lead to an outstanding reduction of 15% in global energy consumption with substantially greater long-term reductions. This reduction in energy consumption will be driven by the development of new high-efficiency phosphors. 3. Low dimensional materials: The first goal of this project is to elucidate basic physical and electronic properties of one dimensional, linear carbon chains, as well as how the choice of substrate, carbon chain length and introduction of dopants affects the electronic properties. In the extension to two-dimensional materials, we will study single layered materials phosphorene and borophene in an attempt to establish freestanding monolayers that have unique properties in terms of strength and charge mobility that are of fundamental interest and applicable in many areas. Overall, the comparison of our synchrotron measurements with our state-of-the-art theoretical calculations will provide very detailed insight and facilitate the design of new materials with tailored electronic, optical, magnetic, and chemical properties for use in lighting applications with much less energy consumption and electronics applications for faster and more energy efficient computing allowing handling of larger data sets.

物质的外部和较弱的束缚电子负责大多数材料特性，包括颜色，化学键，原子和电子结构，磁性，带隙，导电性和导热性，甚至超导性。拥有测量、建模和理解材料外层电子的方法是理解和定制重要物理特性的关键。这项研究将在该小组自己的加拿大光源终端站采用基于同步加速器的软X射线光谱学，以回答有关新材料结构的三个重点领域的关键问题：1。空位在自旋电子和其他材料中的作用，用于新的存储设备和高性能计算：空位在凝聚态物理学中很重要，但众所周知很难检测。我们开创了一种可以研究空缺的方法。我们专门研究它们在新铁磁半导体中的作用，这些半导体用于使用电子自旋和电荷来存储信息。如果大规模实现，自旋电子学将通过允许更快的处理速度、更高的存储密度和更少的能耗来彻底改变计算能力。2. LED照明应用的新材料：我们专注于一系列下一代稀土掺杂氮化物荧光粉电子结构的详细表征和开发。这些窄带发射的高效磷光体已被证明在磷光体转换发光二极管（pc-LED）中具有出色的应用潜力，该技术有望取代传统的白炽灯。预计它们将导致全球能源消耗显著减少15%，长期减少量将大幅增加。这种能源消耗的减少将通过开发新的高效荧光粉来推动。3.低维材料：本项目的第一个目标是阐明一维线性碳链的基本物理和电子性质，以及衬底的选择，碳链长度和掺杂剂的引入如何影响电子性质。在二维材料的扩展中，我们将研究单层材料磷烯和硼氢化物，试图建立独立的单层，这些单层在强度和电荷迁移率方面具有独特的特性，这些特性具有根本的兴趣并适用于许多领域。总的来说，我们的同步加速器测量与我们最先进的理论计算的比较将提供非常详细的见解，并促进具有定制的电子，光学，磁性和化学性质的新材料的设计，用于照明应用，具有更少的能耗和电子应用，用于更快，更节能的计算，允许处理更大的数据集。