KDI: Simulation and Modeling of Organic and Inorganic Non-crystalline Semiconductors

9980100 Clancy这是KDI计划下的一个奖项，由DMR和CTS管理。 PI试图描述相变过程中的结构和动力学秩序。 该顺序可以在结晶材料的完美顺序和几乎完全不存在非晶相的长程顺序之间的连续体上变化。 表示系统的总动力学阶所需的大维度将被减少到一小组参数，以定义相位之间转换的可能性。 将提供统一的模型，它定义了一组顺序参数，可以应用于材料的各种层次的顺序;将尝试超过90%的相位之间的区分的准确性。 测试床材料既有有机的（小的刚性噻吩，非常适合与模拟研究进行比较），也有无机的（各种形态的硅）。 为了精确地模拟这些，并进行研究有序变换所需的大规模动力学模拟，需要开发一种新的量子力学算法，以允许至少具有当前紧束缚方法的速度和精度的计算。 PI建议开发这样一种基于Harris泛函的量子力学算法，并计划将Voter的超动力学技术结合起来，以增加可访问的模拟时间。 反向蒙特卡罗技术也将被用来制定一个计划，创造一个选定的程度的秩序系统。 使用这套可以描述从纳米尺度到宏观尺度的过程的链接模拟工具，PI将建立这些材料模型受加工条件（热循环，成核位置，等离子体增强前体等）影响的相关性和相变概率。所提出的模拟方法将在固化界面结构上进行测试，检查和理解分子结构和原子间势的作用。 将开发连接加工条件和复杂材料中所得结构的定量链接。 在已知阶数的亚稳起始点下，固体的最终结构是可预测或可控制的临界点。 %这是KDI计划下的一个奖项，由DMR和CTS管理。 拟议的工作构成了一个新的计算挑战。 观察到定制材料中的局部和远程结构顺序的能力具有很大的技术实用性，PI寻求开发大规模的数值模拟技术，用于提供这些材料中的结构顺序和处理的基本描述。 这项工作将结合具有商业意义的模型系统的实验进行。 这项工作将有助于有机光电子学领域，创造具有可控特性的聚合物，模拟硅的低温加工，生物传感器的集成和堆叠的3D组件。这将导致有机和无机系统的生物传感器的耦合。

9980100ClancyThis is an award under the KDI initiative that is managed by DMR and CTS. The PIs seek to describe structural and dynamical order during a phase transformation. This order can range over the continuum between perfect order of a crystalline material and the nearly total absence of long-range order of the amorphous phase. The large dimensionality needed to represent the total dynamical order of a system will be reduced to a small set of parameters to define the possibility of a transformation between phases. Unified models will be provided which define a set of order parameters that can be applied to materials with various levels of order; an accuracy of distinction between phases of more than 90% will be attempted. Test bed materials are both organic (small rigid thiophenes that are ideal for comparison to simulation studies) and inorganic (various morphological forms of silicon). To model these accurately and to make large-scale dynamical simulations needed to study order transformations, a new quantum mechanical algorithm will need to be developed to allow calculations with at least the speed and accuracy of current tight-binding methods. The PIs propose to develop such a quantum mechanical algorithm based on the Harris functional and plan to incorporate Voter's hyperdynamic techniques to increase accessible simulation times. Reverse Monte Carlo techniques will also be used to develop a scheme for creating systems with a chosen extent of order. Using this suite of linked simulation tools that can describe processes from nanoscopic to macroscopic length scales, the PIs will establish co-relation and phase transformation probability of these material models subject to processing conditions (thermal cycles, nucleation sites, plasma-enhanced precursors, etc.) The proposed simulation methodology will be tested on a solidifying interface structure, examining and understanding the roles of molecular architecture and inter-atomic potentials. Quantitative links will be developed that connect processing conditions and the resulting structure in complex materials. The critical point at which the final structure of the solid is predictable or controllable given a metastable starting point of known order. %%%This is an award under the KDI initiative that is managed by DMR and CTS. The proposed work constitutes a new computational challenge. Observing that the ability to tailor local and long-range structural order in materials is of great technological utility, the PIs seek to develop large-scale numerical simulation techniques that would be used to provide a fundamental description of structural order and processing in these materials. Work will be performed in conjunction with experiments on model systems of commercial interest. This work will contribute to the field of organic optoelectronics, creating polymers with controlled properties, in modeling the low-temperature processing of silicon, the integration of biosensors, and stacked 3D components. It will lead to a coupling of organic and inorganic systems for biosensors.***