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Analysis of the atomic processes in the growth of III-V-semiconductor nanowires promoted by metal particles

金属颗粒促进 III-V 族半导体纳米线生长的原子过程分析

基本信息

批准号：
137913385
负责人：
Professor Dr. Peter Kratzer
金额：
--
依托单位：
Arbeitsgruppe Materialphysik mit den Methoden der Elektronenstrukturtheorie und Statistischen Physik
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2009
资助国家：
德国
起止时间：
2008-12-31 至 2012-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/137913385?language=en
关键词：
Analysis atomic processes growth III

项目摘要

The growth of nanowires with the help of deposited nanometer-sized metal particlesis a very promising route to fabricate nanostructures in a self-organized fashion. Thisproposal aims at an investigation of the elementary processes involved in nanowire growthon the atomic scale, using methods from computational solid state physics. We willinvestigate a widely used prototypical system, the growth of gallium-arsenide and indiumarsenidenanowires in molecular beam epitaxy promoted by gold particles. It is proposedto carry out first-principles calculations within the framework of density functional theoryin order to obtain reliable values of the surface and interface energies that play a role forthe triple-phase boundary vacuum-semiconductor-metal-particle. Moreover, moleculardynamics simulations will be used to determine the free energy barrier associated withnucleation, and kinetic Monte Carlo simulations enable us to follow the subsequentgrowth of the nuclei. Understanding the atomic details of nucleation will put us inposition to develop better-founded macroscopic growth models. These are intendedto be used by engineers to control the crystalline polymorphism in the nanowires andthe switching between cation species (e.g., gallium and indium) that is required forfunctionalizing these wires to be used in semiconductor devices.

在沉积纳米金属颗粒的帮助下生长纳米线是一种非常有前途的自组织方式制备纳米结构的方法。这项提议旨在使用计算固体物理学的方法，研究在原子尺度上生长纳米线所涉及的基本过程。我们将研究一个广泛使用的原型系统，在金粒子促进的分子束外延中生长砷化镓和砷化铟导线。建议在密度泛函理论的框架内进行第一性原理计算，以获得对真空-半导体-金属-粒子三相界面起作用的表面能和界面能的可靠数值。此外，分子动力学模拟将用于确定与成核相关的自由能垒，动力学蒙特卡罗模拟使我们能够跟踪随后的核生长。了解成核的原子细节将使我们能够开发出更有根据的宏观增长模型。工程师们打算用它们来控制纳米线中的晶体多态和阳离子物种(例如，镓和铟)之间的切换，这是将这些线功能化以用于半导体设备所必需的。