GaN和SiC一维纳米结构物性的原子尺度模拟
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摘要
低维纳米结构是当前纳米科学与技术领域的一个重要研究方向。它不仅对理解基本的物理现象具有重要意义,而且作为功能模块在构建纳米器件方面具有极大的应用潜力。本文采用经典分子动力学、第一性原理及第一性原理分子动力学方法研究了宽禁带半导体GaN和SiC一维纳米结构的热学、力学及电子能级等基本物理性质。
1、利用经典分子动力学方法对单晶GaN纳米管和纳米线的热稳定性、导热特性和力学性能进行了模拟。原子间的相互作用势采用Stillinger-Weber势描述。结果表明:
纳米线和纳米管的熔点随着其尺寸(纳米线的直径、纳米管的壁厚)的增加而升高,当尺寸增加到某一值后熔点达到饱和值,且接近体相的熔点。纳米线、管在完全熔化前存在一个过渡区,在这一温区,液相与固相同时存在。对于截面为三角形的[1-10]和[110]晶向的纳米线,熔化过程首先从角部原子开始,然后表面开始熔化,并逐步向内部发展,最后导致纳米线整体熔化。对于[001]晶向的纳米线和纳米管,熔化从表面开始,然后向内部扩展。
纳米线和纳米管的导热系数低于体相材料;导热系数表现出显著的尺寸效应,当纳米线和纳米管的尺寸减小时,导热系数减小;且导热系数随温度的升高而下降。
轴向拉伸时,GaN纳米管在低温时表现出脆性断裂特征,高温时表现出韧性断裂特征;韧脆转变温度随着纳米管厚度的增加而升高。晶向对纳米线的断裂行为有很大的影响,[001]晶向的纳米线随着温度的升高表现由脆性断裂到韧性断裂的转变;[1-10]晶向纳米线以脆性方式断裂;而[110]晶向纳米线以沿{010}晶面滑移的方式断裂。轴向压缩时,屈曲时临界应力值随着纳米线、纳米管长度的增加而减小,和Euler理论预测的趋势一致。
2、利用经典分子动力学方法对[111]晶向生长的单晶β-SiC纳米线和纳米管在轴向拉伸、轴向压缩与扭转等简单载荷,及轴向拉伸-扭转及轴向压缩-扭转复合载荷作用下的纳米力学行为进行了模拟。原子间作用势采用Tersoff经验势描述。结果表明:
轴向拉伸时纳米线和纳米管以垂直于{111}晶面键断裂方式断裂,表现出脆性断裂的特征:轴向压缩时存在两种失稳模式,对于较长的纳米线(管),结构首先发生整体失稳,此时截面仍保持原来的形状,而对于较短的纳米线(管),首先发生局部的塌陷;扭转时纳米线(管)主要以原子键发生断裂和重组的形式产生屈曲。复合载荷作用下,纳米线(管)的临界应变值随着扭转速率的增加而减小,这是因为扭转引起体系能量的升高,从而降低了其拉伸和压缩失稳所需要的能垒。
3、利用第一性原理方法研究了轴向应变对单壁SiC纳米管几何结构和电子结构的影响。发现纳米管的能隙可以通过施加应变在很大范围内调制,能隙随着拉伸应变的增加而减小,随着压缩应变的增加先增加而后减小,这样可以考虑通过施加应变达到改变SiC纳米管电学性能的目的,在量子阱中具有潜在的应用前景。
4、利用第一性原理分子动力学研究了单壁SiC纳米管的移位阈能及辐照初期缺陷的产生过程。纳米管的尺寸及反冲能量的方向对SiC纳米管中原子移位阈能均有很大的影响。移位阈能随着纳米管直径的增加而增加。辐照后在纳米管中主要形成三种缺陷,一类是原子离位后成为吸附原子或自由原子;二是形成Stone-Wales(SW)缺陷;三是形成反位缺陷。
Low-dimensional nanostructures have become the focus of intensive research owing to their novel physical, chemical, and electro-optical properties as well as their potential applications in nanodevices. It is worthy of study not only for understanding the fundamental physical phenomena, but also for their promising applications such as functional building blocks for novel electrical, optical and magnetic nanodevices. In this dissertation the physical properties, such as thermal, mechanical and electrical properties, of GaN and SiC one dimensional nanostructures are investigated using classic molecular dynamics, first principles and ab initio molecular dynamics methods.
1. Molecular dynamics methods with a Stilling-Weber potential are used to investigate the thermal stability, thermal conductivity and mechanical properties of wurtzite-type single GaN nanotubes and nanowires. Nanowires with axial orientations along the [001], [100] and [110] crystallographic directions and nanotubes with axial orientations along the [001] direction are studied.
The melting temperature of GaN nanowires and nanotubes increases with the size (the diameter of nanowires and the thickness of nanotubes) to a saturation value, which is close to the melting temperature of bulk GaN. Melting of the [1-10] and [110]-oriented nanowires is initiated at the surface edges formed by the triangular shape and then spreads across the nanowire surfaces. The melting of the [001]-oriented nanowires and nanotubes starts from the surface, and rapidly extends to the inner regions as temperature increases.
The thermal conductivity of GaN nanowires and nanotubes is smaller than that of the bulk GaN single crystal. The thermal conductivity is also found to decrease with temperature and increase with the size of the nanostructures.
The simulation results show that (1) under axial tension, the nanotubes exhibit brittle properties, whereas at high temperatures, they behave as ductile materials. The brittle to ductile transition temperatures have been determined which generally increases with increasing wall thickness. The nanowires with different axial orientations show distinctly different deformation behavior under loading. The brittle to ductile transition is observed in the nanowires oriented along the [001] direction. The nanowires oriented along the [110] direction exhibit slip in the {010} planes, whereas the nanowires oriented along the [100] direction fracture in a cleavage manner. (2) Under axial compression, the buckling critical stress decreases with the increase of wire length, which is in agreement with the Euler theory.
2. Molecular dynamics methods using the Tersoff bond-order potential are performed to study the nanomechanical behavior of [111]-orientedβ-SiC nanowires and nanotubes under axial tension, compression, torsion, combined tension-torsion and compression-torsion. Under axial tensile strain, the bonds of the nanowires are just stretched before the failure of nanowires and nanotubes by bond breakage. Under axial compressive strain, the collapse of the SiC nanowires by yielding or column buckling mode depends on the lengthes and diameters of the nanowires and nanotubes. Under torsional strain, the nanowires buckle with bond breaking and rearrangement. The combined loading causes the decrease of the critical stress.
3. Electronic band structures of single-walled SiC nanotubes are studied under uniaxial strain using first principles calculations. The band structure can be tuned by mechanical strain in a wide energy range. The band gap decreases with uniaxial tension strain, but increases firstly with uniaxial compression strain and then decreases with further increasing compression strain.
4. First-principles molecular dynamics is used to study the radiation-induced defect formation and displacement threshold energy of single-walled SiC nanotubes. The simulation results reveal a strongly anisotropic threshold for atomic displacement. The displacement threshold energy also shows size dependence, which increases with the diameter of SiC nanotubes. Three types of defects are observed after the irradiation, the vacancy, the Stone-Walse defect, and the antisite defects.
1、利用经典分子动力学方法对单晶GaN纳米管和纳米线的热稳定性、导热特性和力学性能进行了模拟。原子间的相互作用势采用Stillinger-Weber势描述。结果表明:
纳米线和纳米管的熔点随着其尺寸(纳米线的直径、纳米管的壁厚)的增加而升高,当尺寸增加到某一值后熔点达到饱和值,且接近体相的熔点。纳米线、管在完全熔化前存在一个过渡区,在这一温区,液相与固相同时存在。对于截面为三角形的[1-10]和[110]晶向的纳米线,熔化过程首先从角部原子开始,然后表面开始熔化,并逐步向内部发展,最后导致纳米线整体熔化。对于[001]晶向的纳米线和纳米管,熔化从表面开始,然后向内部扩展。
纳米线和纳米管的导热系数低于体相材料;导热系数表现出显著的尺寸效应,当纳米线和纳米管的尺寸减小时,导热系数减小;且导热系数随温度的升高而下降。
轴向拉伸时,GaN纳米管在低温时表现出脆性断裂特征,高温时表现出韧性断裂特征;韧脆转变温度随着纳米管厚度的增加而升高。晶向对纳米线的断裂行为有很大的影响,[001]晶向的纳米线随着温度的升高表现由脆性断裂到韧性断裂的转变;[1-10]晶向纳米线以脆性方式断裂;而[110]晶向纳米线以沿{010}晶面滑移的方式断裂。轴向压缩时,屈曲时临界应力值随着纳米线、纳米管长度的增加而减小,和Euler理论预测的趋势一致。
2、利用经典分子动力学方法对[111]晶向生长的单晶β-SiC纳米线和纳米管在轴向拉伸、轴向压缩与扭转等简单载荷,及轴向拉伸-扭转及轴向压缩-扭转复合载荷作用下的纳米力学行为进行了模拟。原子间作用势采用Tersoff经验势描述。结果表明:
轴向拉伸时纳米线和纳米管以垂直于{111}晶面键断裂方式断裂,表现出脆性断裂的特征:轴向压缩时存在两种失稳模式,对于较长的纳米线(管),结构首先发生整体失稳,此时截面仍保持原来的形状,而对于较短的纳米线(管),首先发生局部的塌陷;扭转时纳米线(管)主要以原子键发生断裂和重组的形式产生屈曲。复合载荷作用下,纳米线(管)的临界应变值随着扭转速率的增加而减小,这是因为扭转引起体系能量的升高,从而降低了其拉伸和压缩失稳所需要的能垒。
3、利用第一性原理方法研究了轴向应变对单壁SiC纳米管几何结构和电子结构的影响。发现纳米管的能隙可以通过施加应变在很大范围内调制,能隙随着拉伸应变的增加而减小,随着压缩应变的增加先增加而后减小,这样可以考虑通过施加应变达到改变SiC纳米管电学性能的目的,在量子阱中具有潜在的应用前景。
4、利用第一性原理分子动力学研究了单壁SiC纳米管的移位阈能及辐照初期缺陷的产生过程。纳米管的尺寸及反冲能量的方向对SiC纳米管中原子移位阈能均有很大的影响。移位阈能随着纳米管直径的增加而增加。辐照后在纳米管中主要形成三种缺陷,一类是原子离位后成为吸附原子或自由原子;二是形成Stone-Wales(SW)缺陷;三是形成反位缺陷。
Low-dimensional nanostructures have become the focus of intensive research owing to their novel physical, chemical, and electro-optical properties as well as their potential applications in nanodevices. It is worthy of study not only for understanding the fundamental physical phenomena, but also for their promising applications such as functional building blocks for novel electrical, optical and magnetic nanodevices. In this dissertation the physical properties, such as thermal, mechanical and electrical properties, of GaN and SiC one dimensional nanostructures are investigated using classic molecular dynamics, first principles and ab initio molecular dynamics methods.
1. Molecular dynamics methods with a Stilling-Weber potential are used to investigate the thermal stability, thermal conductivity and mechanical properties of wurtzite-type single GaN nanotubes and nanowires. Nanowires with axial orientations along the [001], [100] and [110] crystallographic directions and nanotubes with axial orientations along the [001] direction are studied.
The melting temperature of GaN nanowires and nanotubes increases with the size (the diameter of nanowires and the thickness of nanotubes) to a saturation value, which is close to the melting temperature of bulk GaN. Melting of the [1-10] and [110]-oriented nanowires is initiated at the surface edges formed by the triangular shape and then spreads across the nanowire surfaces. The melting of the [001]-oriented nanowires and nanotubes starts from the surface, and rapidly extends to the inner regions as temperature increases.
The thermal conductivity of GaN nanowires and nanotubes is smaller than that of the bulk GaN single crystal. The thermal conductivity is also found to decrease with temperature and increase with the size of the nanostructures.
The simulation results show that (1) under axial tension, the nanotubes exhibit brittle properties, whereas at high temperatures, they behave as ductile materials. The brittle to ductile transition temperatures have been determined which generally increases with increasing wall thickness. The nanowires with different axial orientations show distinctly different deformation behavior under loading. The brittle to ductile transition is observed in the nanowires oriented along the [001] direction. The nanowires oriented along the [110] direction exhibit slip in the {010} planes, whereas the nanowires oriented along the [100] direction fracture in a cleavage manner. (2) Under axial compression, the buckling critical stress decreases with the increase of wire length, which is in agreement with the Euler theory.
2. Molecular dynamics methods using the Tersoff bond-order potential are performed to study the nanomechanical behavior of [111]-orientedβ-SiC nanowires and nanotubes under axial tension, compression, torsion, combined tension-torsion and compression-torsion. Under axial tensile strain, the bonds of the nanowires are just stretched before the failure of nanowires and nanotubes by bond breakage. Under axial compressive strain, the collapse of the SiC nanowires by yielding or column buckling mode depends on the lengthes and diameters of the nanowires and nanotubes. Under torsional strain, the nanowires buckle with bond breaking and rearrangement. The combined loading causes the decrease of the critical stress.
3. Electronic band structures of single-walled SiC nanotubes are studied under uniaxial strain using first principles calculations. The band structure can be tuned by mechanical strain in a wide energy range. The band gap decreases with uniaxial tension strain, but increases firstly with uniaxial compression strain and then decreases with further increasing compression strain.
4. First-principles molecular dynamics is used to study the radiation-induced defect formation and displacement threshold energy of single-walled SiC nanotubes. The simulation results reveal a strongly anisotropic threshold for atomic displacement. The displacement threshold energy also shows size dependence, which increases with the diameter of SiC nanotubes. Three types of defects are observed after the irradiation, the vacancy, the Stone-Walse defect, and the antisite defects.
引文
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