Theoretical Studies of Non-Crystalline Solids

开发了新的方法来可靠地建模复杂和技术上重要的玻璃和非晶材料。 重点是结构建模，材料中的原子扩散，以及非晶体环境中的电子特性，包括跳跃和传输。 这项工作影响了广泛而重要的材料，其应用范围从计算机存储器（固体玻璃状硫属化物-银电解质），数字X射线照相术（非晶硫属化物）到太阳能光电子学（非晶氢化硅）。 该奖项致力于解决有关结构，扩散原子动力学，电子状态及其在非晶体半导体动力学的基本问题。 这些问题包括：创建复杂玻璃的新结构模型的方法，以及对这些模型的透彻分析（拓扑和化学排序的性质，电子和动力学性质）。 使用新的技术，我们将确定在这些玻璃的非扩散动力学（这是一个重要的领域与许多现象学模型的扩散动力学，但很少有原子计算与“现实”原子间的相互作用）。 模拟扩散动力学的技术是相当新的，预计将从本研究所研究的复杂材料中获得的经验中发展出来（一般来说，这种方法与生物物理学中的问题有关，如蛋白质折叠和聚合物动力学）。 最后，电子动力学方面的工作将为玻璃和其他无序材料中基于跳跃的载流子输运提供新的见解。 此外，我们还将通过直接模拟来探索热驱动电子跳跃的现象：这将为有限温度安德森问题增加重要的新见解。这里进行的研究将纳入PI教授的课程，学生，包括来自代表性不足的群体的学生，将参与研究。 研究结果，特别是原子坐标，将通过互联网提供。 也有链接到一个小的，创业公司，Axon技术，在滕佩，亚利桑那州。 %开发了新的方法来可靠地建模复杂和技术上重要的玻璃和非晶材料。 重点是结构建模，材料中的原子扩散，以及非晶体环境中的电子特性，包括跳跃和传输。 这项工作影响了广泛而重要的材料，其应用范围从计算机存储器（固体玻璃状硫属化物-银电解质），数字X射线照相术（非晶硫属化物）到太阳能光电子学（非晶氢化硅）。 在这里进行的研究将纳入PI教授的课程，学生，包括来自代表性不足群体的学生，将参加研究。 研究结果，特别是原子坐标，将通过互联网提供。 也有链接到一个小的，创业公司，Axon技术，在滕佩，亚利桑那州。 ***

New methods are developed to reliably model complex and technologically important glasses and amorphous materials. The focus is on structural modeling, atomic diffusion in the materials, and electronic properties including hopping and transport in non-crystalline environments. This work impacts a broad and important range of materials with applications ranging from computer memories (solid glassy chalcogenide-silver electrolytes), digital x-ray radiography (amorphous chalcogenides) to solar photovoltaics (amorphous silicon hydride). This award addresses fundamental questions concerning structure, diffusive atomic dynamics, and electron states and their dynamics in non-crystalline semiconductors. Among these issues are: methods for creating new structural models for complex glasses, and thorough analysis of these models (the nature of topological and chemical ordering, electronic and dynamical properties). Using novel techniques, we will determine non-diffusive dynamics in these glasses (this is an important area with many phenomenological models of the diffusive dynamics, but few atomistic calculations with "realistic" interatomic interactions). The techniques for modeling diffusive dynamics are quite new, and expected to develop from the experience obtained from the complex materials studied in this grant (in a general way, such methods are relevant to problems in biophysics like protein folding and dynamics in polymers). Finally, the work on electron dynamics will give new insight into hopping-based carrier transport in glasses, and other disordered materials. Also we will explore the phenomenon of thermally driven electron hopping by direct simulation: this will add important new insights to the finite-temperature Anderson problem.The research conducted here will be incorporated into courses taught by the PI and students, including those from underrepresented groups, will participate in the research. Results of the research, atomic coordinates in particular, will be available through the internet. There are also links to a small, startup company, Axon Technologies, in Tempe, AZ. %%%New methods are developed to reliably model complex and technologically important glasses and amorphous materials. The focus is on structural modeling, atomic diffusion in the materials, and electronic properties including hopping and transport in non-crystalline environments. This work impacts a broad and important range of materials with applications ranging from computer memories (solid glassy chalcogenide-silver electrolytes), digital x-ray radiography (amorphous chalcogenides) to solar photovoltaics (amorphous silicon hydride). The research conducted here will be incorporated into courses taught by the PI and students, including those from underrepresented groups, will participate in the research. Results of the research, atomic coordinates in particular, will be available through the internet. There are also links to a small, startup company, Axon Technologies, in Tempe, AZ. ***