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

KDI:有机和无机非晶半导体的仿真和建模

基本信息

  • 批准号:
    9980100
  • 负责人:
  • 金额:
    $ 170万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    1999
  • 资助国家:
    美国
  • 起止时间:
    1999-09-15 至 2003-08-31
  • 项目状态:
    已结题

项目摘要

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.***
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。 这项工作将为有机光电子学领域做出贡献,创造具有受控性能的聚合物,对硅的低温加工、生物传感器的集成和堆叠的3D组件进行建模。这将导致有机和无机系统的生物传感器的耦合。

项目成果

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Paulette Clancy其他文献

Thermodynamics of liquid mixtures of argon+ carbon monoxide
  • DOI:
    10.1016/0378-3812(82)80022-8
  • 发表时间:
    1982-01-01
  • 期刊:
  • 影响因子:
  • 作者:
    Edmundo J.S.G. Azevedo;Lélio Q. Lobo;Lionel A.K. Staveley;Paulette Clancy
  • 通讯作者:
    Paulette Clancy
Embedding theory in ML toward real-time tracking of structural dynamics through hyperspectral datasets
将机器学习中的嵌入理论通过高光谱数据集实时跟踪结构动力学
  • DOI:
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Jonathan Hollenbach;Cassandra M Pate;Haili Jia;James L. Hart;Paulette Clancy;M. Taheri
  • 通讯作者:
    M. Taheri
Self-assembly finds its own limits
自组装发现了它自己的局限性
  • DOI:
    10.1038/nnano.2011.152
  • 发表时间:
    2011-09-06
  • 期刊:
  • 影响因子:
    34.900
  • 作者:
    Paulette Clancy
  • 通讯作者:
    Paulette Clancy
Connecting the Particles in the Box - Controlled Fusion of Hexamer Nanocrystal Clusters within an AB6 Binary Nanocrystal Superlattice
连接盒子中的粒子——AB6 二元纳米晶体超晶格内六聚体纳米晶体团簇的受控融合
  • DOI:
    10.1038/srep06731
  • 发表时间:
    2014-10-23
  • 期刊:
  • 影响因子:
    3.900
  • 作者:
    Benjamin E. Treml;Binit Lukose;Paulette Clancy;Detlef-M Smilgies;Tobias Hanrath
  • 通讯作者:
    Tobias Hanrath
Structural characterization of amorphous materials applied to low-k organosilicate materials
  • DOI:
    10.1016/j.tsf.2014.03.040
  • 发表时间:
    2014-07-01
  • 期刊:
  • 影响因子:
  • 作者:
    Alexandra Cooper Raymunt;Paulette Clancy
  • 通讯作者:
    Paulette Clancy

Paulette Clancy的其他文献

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{{ truncateString('Paulette Clancy', 18)}}的其他基金

NEB: Ultimate Electronic Device Scaling Using Structurally Precise Graphene Nanoribbons
NEB:使用结构精确的石墨烯纳米带实现终极电子设备缩放
  • 批准号:
    1124754
  • 财政年份:
    2011
  • 资助金额:
    $ 170万
  • 项目类别:
    Standard Grant
New, GK-12 Grass Roots: Advancing Education in Renewable Energy and Cleaner Fuels through Collaborative Graduate Fellow/Teacher/Grade-School Student Interactions
新的 GK-12 草根:通过研究生/教师/小学学生的协作互动推进可再生能源和清洁燃料的教育
  • 批准号:
    1045513
  • 财政年份:
    2011
  • 资助金额:
    $ 170万
  • 项目类别:
    Standard Grant
Postdoc: Modelling of Advanced Semiconductor Materials for Electronic Devices
博士后:电子设备先进半导体材料建模
  • 批准号:
    9704686
  • 财政年份:
    1997
  • 资助金额:
    $ 170万
  • 项目类别:
    Standard Grant
Multimedia Modules for Enhancing Chemical Engineering Undergraduate Education
用于加强化学工程本科教育的多媒体模块
  • 批准号:
    9551714
  • 财政年份:
    1995
  • 资助金额:
    $ 170万
  • 项目类别:
    Standard Grant
Engineering Research Equipment: An Advanced Visualization Environment for the Study of Interfacial and Bioengineering Processes
工程研究设备:用于界面和生物工程过程研究的先进可视化环境
  • 批准号:
    9007126
  • 财政年份:
    1990
  • 资助金额:
    $ 170万
  • 项目类别:
    Standard Grant
Crystal Growth and Impurity Segregation in Silicon-GermaniumAlloys
硅锗合金中的晶体生长和杂质偏析
  • 批准号:
    8915333
  • 财政年份:
    1990
  • 资助金额:
    $ 170万
  • 项目类别:
    Continuing Grant
Engineering Research Equipment Grant: Computer Cluster Upgrade for Solution Thermodynamics and Materials Inter- facial Studies
工程研究设备资助:解决方案热力学和材料界面研究的计算机集群升级
  • 批准号:
    8704871
  • 财政年份:
    1987
  • 资助金额:
    $ 170万
  • 项目类别:
    Standard Grant

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