CRC: Electronically Active Defects in Magnetic ZnO Films and Nanocrystalline Aggregates

丹尼尔河Gamelin和李晓松（华盛顿大学），Peter Moeck（波特兰州立大学），以及Scott A.钱伯斯（太平洋西北国家实验室）共同支持开发高居里温度（Tc）铁磁稀磁半导体（DMS）在自旋电子学的可能应用。该团队结合了掺杂氧化物的合成和表征、先进的密度泛函理论方法、高分辨率电子显微镜和纳米晶体学以及外延薄膜生长方面的专业知识。他们将探索多晶掺杂氧化物的化学制备，作为快速探索性开发铁磁氧化物DMS和合理缺陷工程的廉价和灵活的平台。更具体的项目目标包括（1）阐明晶格缺陷在激活高TC氧化物DMS铁磁性中的作用，（2）开发化学合成氧化物DMS作为通过脉冲激光沉积制备电子级外延铁磁性DMS薄膜的源材料，（三）用光谱和从头算方法确定掺杂剂和缺陷电子结构对极性相关铁磁性的贡献（4）利用含时量子力学电动力学计算探索DMS中的动力学过程，包括电荷离域、磁极化子成核和磁化反转动力学，这些研究结果将在多个领域，包括纳米科学和未来信息处理技术的半导体研究中，带来基础和应用的进展。这个跨学科的研究项目促进了学术-PNNL的互动，并为无机，理论，物理和材料化学的经济重要领域的高级教育和培训提供了新的机会。将编制和分发关于纳米粒子和半导体主题的网上教材。该项目由化学合作研究计划（CRC）资助。

Daniel R. Gamelin and Xiaosong Li (University of Washington), Peter Moeck (Portland State University), and Scott A. Chambers (Pacific Northwest National Laboratories) are jointly supported to develop high-Curie temperature (Tc) ferromagnetic diluted magnetic semiconductors (DMSs) for possible applications in spintronics. The team combines expertise in synthesis and characterization of doped oxides, advanced density functional theoretical methods, high resolution electron microscopy and nano-crystallography, and epitaxial thin film growth. They will explore chemical preparation of polycrystalline doped oxides as an inexpensive and flexible platform for rapid exploratory development of ferromagnetic oxide DMSs, and for rational defect engineering. More specific project goals include (1) elucidate the roles of lattice defects in activating high-TC oxide DMS ferromagnetism, (2) development of chemically synthesized oxide DMSs as source materials for preparation of electronics grade epitaxial ferromagnetic DMS thin films by pulsed laser deposition, (3) definition of dopant and defect electronic structural contributions to polarity dependent ferromagnetism using combined spectroscopic and ab initio approaches, and (4) exploration of dynamical processes in DMSs using time-dependent quantum mechanical electrodynamics calculations, including of charge delocalization, magnetic polaron nucleation, and magnetization reversal dynamics.The results from this research will lead to both fundamental and applied advances in several areas, including nanoscience and semiconductor research for future information processing technologies. This interdisciplinary research project promotes academic-PNNL interactions and provides new opportunities for advanced education and training in the economically important areas of inorganic, theoretical, physical, and materials chemistries. Web-based curricular materials on the subjects of nanoparticles and semiconductors will be developed and disseminated. This project is funded through the Collaborative Research in Chemistry Program (CRC).