Theoretical and Experimental Ion Diffusion in II-VI Semiconductor Nanocrystals

许多能量转换、能量存储和信息处理技术涉及离子在纳米或介观结构的无机固体中的扩散。在材料研究部固态和材料化学计划的支持下，该项目涉及旨在了解和控制这种离子扩散过程的综合理论和实验研究，总体目标是产生对未来涉及离子扩散的技术具有广泛影响的新材料和新的基础知识。该项目还旨在提供跨学科材料化学方面的高级教育和培训，使参与者成为未来科学、工程和教育领域的领导者。特别强调通过(A)本科生积极参与拟议的研究，(B)将拟议的研究中的实验和概念纳入华盛顿大学(UW)本科实验室课程，(C)与本科机构的教职员工合作，包括接待华盛顿大学的访问科学家等教职员工及其本科生，以及(D)在北西雅图社区学院和各种西雅图高中开展成熟的外联活动。综合运用复杂的光谱和化学技术、严格的分析方法、第一性原理电子结构理论和分子动力学来研究离子(H、Li、K等)，以平衡实验和理论工作。随着关键结构参数的系统变化，胶体II-VI半导体纳米晶的扩散入/出。该项目的目标包括研究II-VI半导体纳米晶中离子扩散的动力学和热力学，以理论为指导开发新的复杂组成纳米材料，并探索下一代离子电池的工艺和材料模型系统。从这项研究中获得的对纳米结构中离子扩散的深刻基本理解有望确定通过设计创造新的离子电池框架和新的复合材料所需的指导原则。

Non-Technical AbstractMany energy conversion, energy storage, and information processing technologies involve ion diffusion through nano- or mesostructured inorganic solids. With support from the Solid State and Materials Chemistry Program in the Division of Materials Research, this project involves integrated theoretical and experimental research aimed at understanding and controlling such ion diffusion processes, with the overarching goal of yielding both new materials and new fundamental knowledge with broad impact on future technologies involving ion diffusion. This project also aims to provide advanced education and training in interdisciplinary materials chemistries, preparing participants to be future leaders in science, engineering, and education. Special emphasis is given to integration of research and education at the undergraduate level through (a) aggressive involvement of undergraduates in the proposed research, (b) incorporation of experiments and concepts from the proposed research into the University of Washington (UW) undergraduate laboratory curriculum, (c) collaboration with faculty from undergraduate institutions, including hosting such faculty and their undergraduate students as visiting scientists at UW, and (d) mature outreach activities at North Seattle Community College and various Seattle high schools.Technical AbstractThe research is focused on detailed investigations of ion diffusion mechanisms in II-VI semiconductor nanocrystals, balancing experimental and theoretical efforts by applying a combination of sophisticated spectroscopic and chemical techniques in conjunction with rigorous analytical methods and first-principle electronic structure theories and molecular dynamics to study ion (H+, Li+, K+, etc.) diffusion into/out of colloidal II-VI semiconductor nanocrystals with systematic variation of key structural parameters. The project objectives include investigating the kinetics and thermodynamics of ion diffusion in II-VI semiconductor nanocrystals, developing new complex-composition nanomaterials guided by theory, and exploring such processes and materials as model systems for next-generation ion batteries. The deep fundamental understanding of ion diffusion in nanostructures gained from this research promises to define the guiding principles needed for creating new ion battery frameworks and new complex materials by design.