Theoretical and Experimental Ion Diffusion in II-VI Semiconductor Nanocrystals

许多能量转换、能量储存和信息处理技术都涉及离子通过纳米或介结构无机固体的扩散。在材料研究部固态和材料化学项目的支持下，该项目包括旨在理解和控制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，对未来涉及离子扩散的技术产生广泛影响。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。特别强调的是在本科阶段通过以下方式将研究和教育相结合：(a)本科生积极参与拟议的研究，(b)将拟议研究中的实验和概念纳入华盛顿大学（UW）本科实验课程，(c)与本科院校的教师合作，包括邀请这些教师及其本科生作为访问科学家到华盛顿大学。(d)在北西雅图社区学院和西雅图各所高中开展成熟的外展活动。技术摘要：本研究重点是离子在II-VI型半导体纳米晶体中的扩散机制的详细研究，通过结合复杂的光谱学和化学技术，结合严格的分析方法和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)在胶体II-VI半导体纳米晶体内/外扩散，关键结构参数有系统的变化。项目目标包括研究II-VI半导体纳米晶体中离子扩散的动力学和热力学，在理论指导下开发新的复杂成分纳米材料，并探索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造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.