EAPSI:Investigating the Electronic and Magnetic Properties of Composites with Trapped Electrons

EAPSI：研究俘获电子复合材料的电子和磁性

• 批准号: 1515189
• 负责人: Chandani Nandadasa
• 金额: $ 0.51万
• 依托单位: Nandadasa Chandani N
• 依托单位国家: 美国
• 项目类别: Fellowship Award
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-06-01 至 2016-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1515189&HistoricalAwards=false
• 关键词: EAPSI; Investigating; Electronic; Magnetic; Properties

An ionic compound is a chemical compound in which positive and negative ions are held together by ionic bonds. The positively charged ions are called cations and the negatively charged ions are called anions. Electride is a unique class of ionic compound with nonreducible countercations and electrons as anions. These anionic electrons are neither associated with specific atom or bond nor fully delocalized, but they are localized within the crystal voids. Since these electrons are not bound to any ions, electrides have a great potential for cold emission in a low electric field for high-efficiency light-emitting devices like cold-cathode fluorescent lamps. Most of these electrides are sensitive to air and temperature, but recently several new layer structured two-dimensional electrides have been developed making the practical application of electrides possible. Two-dimensional electrides also attract scientists because of their unique electronic properties such as superconductivity and for the potential application for organic light-emitting diode (OLED) due to their low electron work function. Theoretical study of electrides is essential for developing new electrides for selecting candidate compounds with enhanced electronic properties. This research will be conducted with Dr. Sung Wng Kim, a noted expert in material science, at Center for Integrated Nanostructure Physics (CINAP), Sungkyunkwan University (SKKU), Suwon, Republic of Korea. Theoretical simulations will use the first-principles calculations based on the Density Functional Theory (DFT) as implemented in the Vienna Ab initio Simulation Package (VASP). Among layer-structure two-dimensional electrides, two carbides (Yttrium carbide - Y2C and Dysprosium carbide - Dy2C) and two nitrides (Strontium nitride - Sr2N and Barium nitride - Ba2N) have been selected for the proposed project. It is proposed to do theoretical calculations and compare with the experimental results obtained in the host research advisor's group. The proposed project will obtain structural, electronic, magnetic and surface properties of Y2C, Dy2C, Sr2N and Ba2N using first principles calculations to elucidate the relationship between structure and material properties of electrides. This award is funded in collaboration with the National Research Foundation of Korea.

离子化合物是其中正离子和负离子通过离子键保持在一起的化合物。带正电的离子称为阳离子，带负电的离子称为阴离子。电子化物是一类独特的离子化合物，具有不可还原的抗衡阳离子和电子作为阴离子。这些阴离子电子既不与特定的原子或键相关联，也不完全离域，但它们位于晶体空隙内。由于这些电子不与任何离子结合，因此对于像冷阴极荧光灯这样的高效率发光器件来说，在低电场中冷发射的潜力很大。 大多数的这些光栅是敏感的空气和温度，但最近几个新的层结构的二维光栅已经开发使实际应用的光栅可能。二维半导体由于其独特的电子性质如超导性和低电子功函数在有机发光二极管（OLED）中的潜在应用也吸引了科学家。 理论研究对于开发新的化合物和选择具有增强电子性质的候选化合物是必不可少的。这项研究将与韩国水原成均馆大学（SKKU）集成纳米结构物理中心（CINAP）的材料科学著名专家Sung Wng Kim博士一起进行。理论模拟将使用基于维也纳从头算模拟包（VASP）中实施的密度泛函理论（DFT）的第一性原理计算。在层状结构二维氮化物中，两种碳化物（碳化钇-Y2 C和碳化镝-Dy 2C）和两种氮化物（氮化锶-Sr 2N和氮化钡-Ba 2N）已被选定用于拟议项目。 建议进行理论计算，并与主机研究顾问组的实验结果进行比较。 该项目将利用第一性原理计算获得Y2 C、Dy 2C、Sr 2N和Ba 2N的结构、电子、磁性和表面性质，以阐明晶体结构与材料性质之间的关系。 该奖项由韩国国家研究基金会资助。