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通过纳米或介观结构的无机固体的离子扩散。在材料研究部固态和材料化学计划的支持下，该项目涉及旨在理解和控制此类离子扩散过程的综合理论和实验研究，其总体目标是产生新材料和新的基础知识，对涉及离子扩散的未来技术产生广泛影响。该项目还旨在提供跨学科材料化学的高级教育和培训，使参与者成为科学，工程和教育领域的未来领导者。特别强调的是研究和教育的一体化，在本科水平，通过（a）积极参与大学生在拟议的研究，（B）纳入实验和概念，从拟议的研究到华盛顿（UW）本科实验室课程的大学，（c）与教师从本科院校，包括接待这些教师和他们的本科生作为访问科学家在华盛顿大学，以及（d）在北西雅图社区学院和各西雅图高中的成熟的外展活动。技术摘要本研究集中在离子扩散机制的详细调查在II-VI族半导体纳米晶体中，通过应用复杂的光谱和化学技术结合严格的分析方法和第一原理电子结构理论和分子动力学来平衡实验和理论工作，以研究离子（H+，Li+，K+等）。扩散进入/离开胶体II-VI族半导体纳米晶体，具有关键结构参数的系统变化。该项目的目标包括研究II-VI族半导体纳米晶体中离子扩散的动力学和热力学，开发理论指导下的新型复合纳米材料，并探索作为下一代离子电池模型系统的工艺和材料。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定义通过设计创建新的离子电池框架和新的复杂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.