DMREF: Collaborative Research: Synthesis, Characterization, and Modeling of Complex Amorphous Semiconductors for Future Device Applications

非技术描述：通过了解材料的结构，可以预测和设计其性能。虽然晶体是通过其原子的规则模式被很好地理解，但具有随机键合原子的非晶材料的结构是极具挑战性的。然而，正是这种无组织的结构使这些材料在许多技术应用中具有优势。例如，可以用光滑的非晶材料涂覆大面积，用于下一代柔性平板显示器。该项目的一个重要目标是收集、破译、整合和组织大量实验和计算机生成的数据，以准确描述大类复杂非晶材料的结构和性质。这些材料数据以及项目中开发的开源统计软件将作为全球材料网络的一部分提供，以加速发现具有独特功能和性能的新材料，并帮助以更快的速度和更低的成本生产新产品。技术描述：与硅基半导体不同，非晶氧化物半导体的光学、电学、热学和机械性能与晶体半导体相当，甚至优于晶体半导体。最值得注意的是，非晶氧化物半导体的载流子迁移率比通常用于太阳能电池和平板显示器的非晶氢化硅的载流子迁移率大一个数量级。在统一的理论和实验框架下，本项目旨在建立复杂非晶氧化物和硫系半导体中基因组沉积-结构-性能关系，以便系统地记录和组织数据到可搜索的数据库中。该研究将集成控制合成、高级表征、多尺度建模、时间相关研究和精确的第一性原理计算，以提供对纳米结构、形态和电子传输机制之间复杂相互作用的微观理解，从而跨越整个晶体到非晶态的转变。非化学计量熔体冷却和时变统计分析的现实方法的发展，将使缺陷形成和动力学、离子扩散、结构演变和拉伸指数弛豫、相变和结晶过程的研究成为可能，将非晶材料的计算机辅助设计提升到一个新的水平。pi计划将无定形结构分析（AStA）作为开源发布，并围绕该语言建立一个用户社区，确保感兴趣的研究人员能够为AStA代码库做出贡献。这将使该项目得到更广泛的发展。高级网络基础设施办公室的软件集群对这方面特别感兴趣，该办公室为该奖项提供了共同资金。

Non-technical Description: By understanding a material's structure, it is possible to predict and design its properties. Whereas crystals are well-understood by their regular pattern of atoms, the structure of amorphous materials with their randomly bonded atoms is extremely challenging to determine. Yet this disorganized structure is exactly what makes these materials advantageous for many technological applications. For example, large-areas can be coated with amorphous materials in smooth layers for application in the next-generation flexible flat panel displays. An important objective of this project is to gather, decipher, integrate, and organize large experimental and computer generated data to accurately describe the structure and properties of a large class of complex amorphous materials. This materials data along with open-source statistical software developed within the project will be made accessible as part of the Global Materials Network to accelerate the discovery of new materials with unique features and performance and to help produce new products at a much faster pace and reduced cost. Technical Description: Unlike Si-based semiconductors, amorphous oxide semiconductors exhibit optical, electrical, thermal, and mechanical properties that are comparable or even superior to those possessed by their crystalline counterparts. Most notably, carrier mobility of amorphous oxide semiconductors is an order of magnitude larger than that of amorphous hydrogenated silicon commonly used in solar cells and flat-panel displays. Within unified theoretical and experimental framework, this project aims to establish genomic deposition-structure-property relationships in complex amorphous oxide and chalcogenide semiconductors in order to systematically record and organize the data into a searchable database. The research will integrate controlled synthesis, advanced characterization, multi-scale modeling, time-dependent studies, and accurate first-principles calculations to provide microscopic understanding of the complex interplay between the nanostructure, morphology, and electron transport regimes across the entire crystalline-to-amorphous transition. Development of realistic approaches for non-stoichiometric-melt cooling and time-dependent statistical analysis, will enable studies of defect formation and dynamics, ion diffusion, structural evolution and stretched-exponential relaxation, phase transformation, and crystallization processes, bringing the computer-aided design of amorphous materials to a new level. The PIs plan to release the Amorphous Structure Analysis (AStA) as open source and build a user community around the language by ensuring that interested researchers are able to contribute to AStA codebase. This will allow a wider growth of the project. This aspect is of special interest to the software cluster in the Office of Advanced Cyberinfrastructure, which has provided co-funding for this award.