Molecular Programming: Bottom-Up Fabrication of Multi-Element Compounds with Precisely-Defined Structure and Composition

在材料研究部固态和材料化学项目的支持下，爱荷华州州立大学的Javier Vela教授和他的团队研究了新的“自下而上”化学反应性方法，以控制多元素固态化合物的组成、微观结构和性能。 该项目的具体目标是调整阳离子分子前体的反应性，以精确地将过渡金属掺杂剂掺入到Cu 2 ZnSnS 4（CZTS）中，并调整磷化物分子前体的反应性，以控制金属磷硫化物中的相分离的组成和程度。 通过制造复杂的功能材料，该项目对其他研究领域具有潜在的广泛影响，如可再生能源发电，转换和存储，磁性数据存储和催化。 该项目的教育部分建立在与Prairie View A M University（PVAMU）的Fan Hua-Jun教授及其学生的成功合作基础上，该大学是一所历史悠久的黑人大学，旨在通过招募和培训多元化的科学工作者来扩大参与。 范教授是一位计算化学家，他使用计算来指导分子前体的开发。 Vela集团在该项目为期三年的时间里，每年夏天都会接待一名PVAMU本科生，为期八到十周。 通过这个项目，PVAMU学生学习固态材料的合成和表征。

With the support from the Solid State and Materials Chemistry program of the Division of Materials Research, Prof. Javier Vela and his group at Iowa State University investigate new "bottom-up" chemical reactivity approaches to control the composition, microstructure and properties of multi-element solid-state compounds. The specific aims of this project are to tune the reactivity of cationic molecular precursors for precise incorporation of transition metal dopants into Cu2ZnSnS4 (CZTS) and to tune the reactivity of phosphide molecular precursors for controlling the composition and degree of phase segregation in metal phosphosulfides. By enabling the fabrication of complex functional materials, this project has potential broad impacts on other research areas such as renewable energy generation, conversion and storage, magnetic data storage, and catalysis. The educational portion of this project builds on a successful collaboration with Prof. Hua-Jun Fan and his students at Prairie View A&M University (PVAMU), a Historically Black University, and seeks to broaden participation by recruiting and training a diverse scientific workforce. Prof. Fan, a computational chemist, uses computations to guide the development of molecular precursors. The Vela group hosts one PVAMU undergraduate student for eight-to-ten weeks each summer for the three-year duration of the project. Through this project, PVAMU students learn about the synthesis and characterization of solid-state materials.