Virtual Synthesis of 3D Nanoheterostructure Units with Pre-Designed Charge Transport Properties

具有预先设计的电荷传输特性的 3D 纳米异质结构单元的虚拟合成

• 批准号: 0647356
• 负责人: Liudmila Pozhar
• 金额: $ 12.6万
• 依托单位: University of Alabama Tuscaloosa
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-08-01 至 2008-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0647356&HistoricalAwards=false
• 关键词: Virtual; Synthesis; 3D; Nanoheterostructure; Units

This project will develop a fundamental, theory-based computational nanofabrication methodology for the virtual synthesis of three-dimensional (3D) nanoheterostructure units - devices with dimensions less than 10 nanometers. In effect, these structures are "artificial molecules" with pre-designed electronic properties. These properties are determined by the parameters of the fabrication process, the structure and composition of the fundamental building blocks, and the structure and composition of the final device. The opportunity to manipulate the properties of nanosystems at the atomic level will allow the virtual fabrication of super dense, multifunctional 3D nanoscale integrated circuits and devices. The project will (1) evaluate fundamental physical and chemical constraints on the nanoscale building blocks, (2) develop a unified quantum statistical mechanical approach to non-equilibrium phenomena in nanosystems, and (3) work to understand the relations between the structure, chemistry, and composition of the nanoscale building blocks and the electronic properties of the synthesized 3D nanoheterostructures. The fundamental theoretical descriptions will be simplified to develop simulation models for the simplest 3D nanoheterostructures, such as a quantum dot consisting of a nanoscale crystal in a pore or a quantum dot formed by fabricating nanoscale layers surrounding a pore. These models will be used to fabricate virtual prototypes with pre-designed properties, and the predicted performance will be compared with experimental results.The properties of devices with nanometer dimensions (a nanometer is approximately 10 times the diameter of a hydrogen atom) differ from both the properties of bulk materials and those of individual atoms. To calculate the electronic properties of a macroscopic device such as a transistor in an integrated circuit one can make use of the bulk properties of materials. Conversely, to calculate the properties of a single atom or molecule it is necessary to use quantum theory. However, a calculation of the electronic properties of a nanoscale device requires bridging between these two length scales and dealing with perhaps thousands or millions of potentially different individual atoms, potentially in non-equilibrium states. To accomplish this requires a considerable development of theory and subsequently the development of appropriate computational models. This project will endeavor to address this challenging intermediate scale of theory and apply it to modeling the virtual fabrication of a few simple nanoscale devices. The results will be checked by comparing the model results with experimental work.

该项目将开发一个基本的，基于理论的计算纳米制造方法，用于三维（3D）纳米异质结构单元的虚拟合成-尺寸小于10纳米的设备。 实际上，这些结构是具有预先设计的电子特性的“人造分子”。 这些性质由制造工艺的参数、基本构建块的结构和组成以及最终器件的结构和组成决定。 在原子水平上操纵纳米系统特性的机会将允许虚拟制造超密度，多功能3D纳米级集成电路和器件。 该项目将（1）评估纳米级构建块的基本物理和化学约束，（2）开发纳米系统中非平衡现象的统一量子统计力学方法，以及（3）努力了解纳米级构建块的结构，化学和组成与合成3D纳米异质结构的电子特性之间的关系。 基本的理论描述将被简化，以开发最简单的3D纳米异质结构的模拟模型，例如由孔中的纳米级晶体组成的量子点或通过在孔周围制造纳米级层形成的量子点。 这些模型将用于制造具有预先设计的性能的虚拟原型，并将预测的性能与实验结果进行比较。纳米尺寸（纳米约为氢原子直径的10倍）器件的性能既不同于块体材料的性能，也不同于单个原子的性能。 为了计算诸如集成电路中的晶体管之类的宏观器件的电子性质，可以利用材料的体性质。 相反，要计算单个原子或分子的性质，就必须使用量子理论。 然而，纳米器件的电子性质的计算需要在这两个长度尺度之间进行桥接，并处理可能处于非平衡状态的数千或数百万个可能不同的单个原子。 要做到这一点，需要相当大的理论发展，并随后发展适当的计算模型。 这个项目将奋进于解决这个具有挑战性的中间尺度的理论，并将其应用于模拟几个简单的纳米器件的虚拟制造。 将通过将模型结果与实验工作进行比较来检查结果。