NIRT: Multiscale Modeling of Nanowire Growth - From Atoms to Wires

NIRT：纳米线生长的多尺度建模 - 从原子到电线

• 批准号: 0507053
• 负责人: Peter Voorhees
• 金额: --
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-09-01 至 2010-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0507053&HistoricalAwards=false
• 关键词: NIRT; Multiscale; Modeling; Nanowire; Growth

This proposal was received in response to Nanoscale Science and Engineering initiative, NSF 04-043, category NIRT. The objective of this research is to develop and test theories describing the vapor-liquid-solid (VLS) approach to nanowire growth. Comprehensive investigations of the mechanisms and processes that govern nanowire growth by the VLS method will be carried out within the framework of a multiscale-modeling approach, closely coupled with experimental synthesis and characterization efforts providing the framework for validation of the theoretical models. The research will address outstanding issues in VLS nanowire growth that are relevant to the realization of nanowire device technology, specifically: (i) the factors controlling growth rate and growth direction of the wire, (ii) the mechanisms underlying the formation of complex branched and coiled nanowire morphologies, and (iii) factors controlling compositional abruptness in the synthesis of compositionally modulated semiconductor nanowires. The research will be based on the application of an integrated combination of modern methods of applied mathematics, numerical analysis, and atomistic simulations, in close collaboration with controlled synthesis and advanced characterization experiments.One-dimensional semiconductor nanowires are being considered for numerous technological applications, including high-performance transistor logic, ultra-sensitive single molecule biosensors, nanoscale diodes and lasers, and hierarchically integrated devices/interconnects. The realization of these technologies requires precise control of the novel properties that arise from variations in nanowire diameter, morphology, composition, and internal interfaces. If successful, this effort will lead to the development of validated predictive models for designing optimal processing conditions to produce VLS grown nanowires with desired properties. The theoretical research is closely related to a broad class of mesoscopic phenomena that control materials synthesis and phase transformations at the nanoscale. Thus it is expected that the theoretical methods and modeling tools developed within this research will be useful to researchers working in these areas.

该提案是响应纳米尺度科学与工程计划，NSF 04-043，类别NIRT而收到的。本研究的目的是发展和测试描述蒸汽-液体-固体（VLS）纳米线生长方法的理论。通过VLS方法对控制纳米线生长的机制和过程的全面研究将在多尺度建模方法的框架内进行，并与实验合成和表征工作紧密结合，为理论模型的验证提供框架。该研究将解决VLS纳米线生长中与纳米线器件技术实现相关的突出问题，具体而言：(i)控制纳米线生长速度和生长方向的因素，（ii）复杂分支和盘绕纳米线形态形成的机制，以及（iii）控制成分调制半导体纳米线合成中成分突发性的因素。该研究将基于应用数学、数值分析和原子模拟等现代方法的综合应用，并与受控合成和高级表征实验密切合作。一维半导体纳米线正被考虑用于许多技术应用，包括高性能晶体管逻辑、超灵敏的单分子生物传感器、纳米级二极管和激光器，以及分层集成器件/互连。这些技术的实现需要精确控制纳米线直径、形态、组成和内部界面变化所产生的新特性。如果成功，这项工作将导致验证预测模型的发展，用于设计最佳加工条件，以生产具有所需性能的VLS生长纳米线。理论研究与控制材料合成和纳米尺度相变的介观现象密切相关。因此，期望在本研究中开发的理论方法和建模工具将对这些领域的研究人员有用。