钎锌矿相GaN电子高场输运特性的Monte Carlo 模拟研究

应用全带多粒子Monte Carlo模拟方法,研究了钎锌矿相GaN 材料电子的高场输运特性. 模拟中利用了基于第一性原理总能量赝势方法计算得到的纤锌矿GaN的能带结构数据. 用Cartier的方法,计算碰撞电离散射率. 计算得到了电子平均漂移速度和电子平均能量与电场的关系曲线. 电离系数的分析表明当电场强度大于1 MV/cm时,才会有明显的碰撞电离发生,量子产额的分析表明当电子的能量大于7 eV时,量子产额随能量增加迅速增大. 研究了在0—4 MV/cm电场强度范围内电子在各导带的分布,低场下电子全部位于 关键词： 碰撞电离 高场输运 能带结构 Monte Carlo模拟     

纤锌矿相GaN空穴输运特性的Monte Carlo模拟研究

用全带多粒子Monte Carlo方法模拟纤锌矿相(Wurtzite)GaN空穴输运特性的结果. 用经验赝势法计算得到能带结构数据. 模拟包含了声学声子散射，光学声子散射，极性光学声子散射，压电散射，电离杂质散射及带间散射等散射机理. 计算得到了空穴沿3个主要对称方向上的空穴平均漂移速度和平均能量与电场强度的关系曲线，室温下漂移速度呈现饱和特性. 在所研究的电场范围内，最大平均漂移速度约为6×10⁶cm s^-1，最大空穴平均能量约为0.12eV, 这些值均比电子的相应参数低很多. 还给出了空穴的扩散迁移率与杂质浓度关系的模拟结果. 关键词： 蒙特卡罗 氮化镓 输运特性 能带结构     

用Monte Carlo方法模拟闪锌矿相ZnS电子的输运特性

用Monte Carlo方法模拟闪锌矿相(zinc blende)ZnS电子的输运特性.实验采用的是非抛物线模型计算电子的能带结构,模拟包含了声学声子散射,极性光学声子散射,压电散射,电离杂质散射,能谷间散射以及自散射等散射机理.通过模拟得到了ZnS材料的平均漂移速度、平均电子能量随电场强度变化的曲线图,以及总散射率随电子能量变化图,并将结果与文献报道的模拟结果[1]进行比较得出:本实验方法具有模型简单,计算速度快,获得结果比较准确的优点.     

3C-SiC体特性的Monte Carlo模型

采用Monte Carlo方法模拟了3C-SiC材料中电子的静态输运特性．在细致分析材料的能带结构和主要散射机构，建立了适于统计模拟的物理模型的基础上，采用自洽的SPMC方法进行模拟，得出了电子迁移率随温度、电子平均漂移速度随电场的变化规律，及电子的能量和动量弛豫时间随温度和电场的变化规律．所得结果与实验符合较好． 关键词：     

边缘重构对锯齿型石墨烯纳米带电子输运的影响

实验研究表明石墨烯纳米带中广泛地存在边缘结构重构且稳定的边缘缺陷结构.本文采用第一性原理的计算方法研究了锯齿型石墨烯纳米带中边缘结构重构形成的两种不同缺陷结构对材料电子输运性能的影响.研究发现两种缺陷边缘结构对稳定纳米尺度位型结构和电子能带结构具有显著影响,它使得费米能级发生移动并引起了共振背散射.两种边缘缺陷重构均抑制了费米能级附近电子输运特性并导致不同区域的电子完全共振背散射,电导的抑制不仅与边缘缺陷结构的大小有关,它更取决于边缘缺陷重构位型引起的缺陷态的具体分布和电子能带的移动.     

C-BN电子输运特性的Monte Carlo模拟

根据C-BN的能带结构和极性半导体的具体特征,确立了C-BN的主要散射机构,建立了适于Monte Carlo模拟的物理模型,采用单电子Monte Carlo法对C-BN体材的稳态电子输运特性进行了模拟.得出了电子的平均漂移速度、迁移率和电子能量随电场的变化规律,及电子的能量、动量弛豫时间随电场的变化规律. 关键词：     

拓扑石墨烯电极分子器件输运特性

利用密度泛函理论结合非平衡格林函数方法,研究了不同拓扑能带结构的石墨烯电极分子器件输运特性.结果表明器件导通电压与电极禁带宽度正相关,同时器件在输运过程中表现出负微分电阻特性,峰谷电流比可达2697.分析认为器件导通源自于偏压升高过程中两电极能带匹配.器件负微分电阻特性源自于偏压升高过程中两电极能带交错.散射态分析表明,能带匹配后散射态分布较为离域,有利于电子通过器件.能带交错后散射态局域于电极处,表明电子输运受到抑制.     

ZnS型薄膜电致发光器件输运过程的解析能带模拟

采用解析能带模型对ZnS型薄膜电致发光器件的输运过程进行了Monte Carlo模拟.利用分段的多项式拟合了ZnS的实际导带结构,计算了能态密度和散射速率.以这些结果为基础,模拟了ZnS中的电子输运过程.通过比较,这一模型既具有非抛物多能谷能带模型运算速度快、使 用方便的优势,又具有与采用全导带模型相近的计算精度.进而,讨论了能带模型对模拟结 果的影响,发现色散关系与能态密度均对模拟结果有较大影响.     

GaN(0001)表面的电子结构研究

报道了纤锌矿WZ(wurtzite)GaN(0001)表面的电子结构研究.采用全势线性缀加平面波方法计算得到了GaN分波态密度,与以前实验结果一致.讨论了Ga3d对GaN电子结构的影响.利用同步辐射角分辨光电子能谱技术研究了价带电子结构.通过改变光子能量的垂直出射谱勾画沿ΓA方向的体能带结构,与计算得到的能带结构符合得较好.根据沿ΓK和ΓM方向的非垂直出射谱,确定了两个表面态的能带色散 关键词： GaN 角分辨光电发射 全势线性缀加平面波 电子结构     

同价Mg置换对ZnO基氧化物电子结构与电性能的影响

采用密度泛函理论平面波超软赝势广义梯度近似方法,系统研究了Mg置换的ZnO基氧化物的晶格结构和电子结构,在此基础上分析了置换氧化物的电学性能。计算分析结果表明:Mg置换后的ZnO基氧化物其晶格减小,仍为直接带隙材料,带宽1.2eV。Mg掺杂ZnO体系主要在-40eV能量附近产生新的能带。费米能级附近的能带主要由Mg p、Zn p、Zn d、Op、Mg s、Zn s、Os电子形成,且这些能带之间存在着强相互作用。Zn p、Zn d、O p电子形成的能级上的载流子在外场作用下首先迁移至Mg s电子形成的能级,形成电输运过程。置换体系费米能级附近的载流子有效质量、态密度和载流子浓度都大大提高;Mg置换有利于ZnO材料体系电导率的提高。     

低场低能区金刚石内载流子飞行时间的蒙特卡洛模拟

金刚石是一种重要的宽禁带半导体材料,对金刚石内载流子输运过程的研究将有助于了解金刚石用作各种电子器件的潜能。利用Monte Carlo模拟方法,研究了在低场低能区金刚石内载流子的飞行时间。在模拟中考虑了抛物线型能带模型和声学声子散射机制,以及样品对光的吸收和载流子在Brillouin区边界的Bragg反射。通过模拟,得到了低场低能区金刚石材料内载流子的飞行时间分布,并与相关的实验结果进行了比较分析,验证了该模拟模型的正确性。研究结果表明,在低场低能区,金刚石材料内主要的散射机制是声学声子散射。在研究金刚石材料内载流子的迁移输运问题时,可以采用较为简单的抛物线型能带模型,但在研究薄样品中的载流子输运时应当考虑材料的光吸收对初始载流子分布的影响,而且在场强较高以及样品厚度较大时,应当考虑载流子在Brillouin区边界的Bragg反射。     

Monte Carlo simulations of TL and OSL in nanodosimetric materials and feldspars

The study of luminescent materials consisting of nanoclusters is an increasingly active research area. It has been shown that the physical properties of such nanodosimetric materials can be very different from those of similar conventional microcrystalline phosphors. In addition, it has been suggested that traditional energy band models may not be applicable for some of these nanodosimetric materials, because of the existence of strong spatial correlations between traps and recombination centers. The properties of such spatially correlated materials have been previously simulated by using Monte Carlo techniques and by considering the allowed transitions of charge carriers between the conduction band, electron traps and recombination centers. This previous research demonstrated successfully the effect of trap clustering on the kinetics of charge carriers in a solid, and showed that trap clustering can significantly change the observed luminescence properties. This paper presents a simplified method of carrying out Monte Carlo simulations for thermoluminescence (TL) and optically stimulated luminescence (OSL) phenomena, based on a recently published model for feldspar. This model is based on tunneling recombination processes involving localized near-neighbor transitions. The simulations show that the presence of small clusters consisting of a few traps can lead to multiple peaks in both the TL and linearly modulated OSL signals. The effects of donor charge density, initial trap filling and cluster size are simulated for such multi-peak luminescence signals, and insight is obtained into the mechanism producing these peaks.     

Monte Carlo simulations of luminescence processes under quasi-equilibrium (QE) conditions

Previous researchers have carried out Monte Carlo simulations of thermoluminescence (TL) phenomena by considering the allowed transitions of charge carriers between the conduction band, electron traps and recombination centers. Such simulations have demonstrated successfully the effect of trap clustering on the kinetics of charge carriers in a solid, and showed that trap clustering can significantly change the observed luminescence properties. While such Monte Carlo simulations have been carried out for TL, there has been no such trap clustering studies for optically stimulated luminescence phenomena (OSL). This paper presents a simplified method of carrying out Monte Carlo simulations for TL and linearly modulated optically stimulated luminescence (LM-OSL) phenomena, based on the General One Trap (GOT) model, which is a special case of the one trap one recombination center model (OTOR) when quasi-equilibrium conditions (QE) hold. The simulated results show that the presence of small clusters consisting of a few traps in a solid can lead to multiple peaks in both the TL and LM-OSL signals. The effects of retrapping and degree of trap filling are simulated for such multi-peak luminescence signals, and insight is obtained into the mechanism producing these peaks. The method presented in this paper can be easily generalized for other types of luminescence solids in which the recombination probability varies with time.     

激光雷达回波信号的蒙特卡罗模拟研究:I.均匀薄雾的多重散射强度分布(英文)

本文简要报道了激光雷达回波信号及多重散射强度分布的蒙特卡罗模拟计算结果。激光雷达系统采用共轴设计 ,计算中采用具有一定厚度、均匀分布的球形薄雾粒子来模拟大气环境 ,研究了粒子尺寸对回波信号的影响 ,获得了不同粒子半径、不同接受视场角条件下多重散射信号强度分布的经验公式。以上两套经验公式具有良好的校正系数 ,可以直接用于激光雷达系统设计中多重散射效应的研究 ,节省大量的模拟计算时间 ,提高设计效率     

Effective scatterer approximation for mean field modeling with application to vegetation

A new electromagnetic method is developed for the mean field analysis of discrete random media in which particles are distributed in disjoint regions in space. This type of distribution can be observed in organized vegetation canopies, photonic band gap materials and disordered crystals. The method is based on an ‘effective scatterer’ concept. As far as the mean field is concerned, the random problem is approximated by a deterministic one composed of effective scatterers. Application of the effective scatterer approach to two-dimensional mean field propagation through a cylinder distribution that is periodic on average is verified by Monte Carlo simulations. Comparisons with other known methods such as the Foldy approximation are also presented.     

Effective scatterer approximation for mean field modeling with application to vegetation

A new electromagnetic method is developed for the mean field analysis of discrete random media in which particles are distributed in disjoint regions in space. This type of distribution can be observed in organized vegetation canopies, photonic band gap materials and disordered crystals. The method is based on an 'effective scatterer' concept. As far as the mean field is concerned, the random problem is approximated by a deterministic one composed of effective scatterers. Application of the effective scatterer approach to two-dimensional mean field propagation through a cylinder distribution that is periodic on average is verified by Monte Carlo simulations. Comparisons with other known methods such as the Foldy approximation are also presented.     

激光雷达回波信号的蒙特卡罗模拟研究:Ⅰ.均匀薄雾的多重散射强度分布

本文简要报道了激光雷达回波信号及多重散射强度分布的蒙特卡罗模拟计算结果。激光雷达系统采用共轴设计,计算中采用具有一定厚度、均匀分布的球形薄雾粒子来模拟大气环境,研究了粒子尺寸对回波信号的影响,获得了不同粒子半径、不同接受视场角条件下多重散射信号强度分布的经验公式。以上两套经验公式具有良好的校正系数,可以直接用于激光雷达系统设计中多重散射效应的研究,节省大量的模拟计算时间,提高设计效率。     

Boundary Mobility and Energy Anisotropy Effects on Microstructural Evolution During Grain Growth

We have performed mesoscopic simulations of microstructural evolution during curvature driven grain growth in two-dimensions using anisotropic grain boundary properties obtained from atomistic simulations. Molecular dynamics simulations were employed to determine the energies and mobilities of grain boundaries as a function of boundary misorientation. The mesoscopic simulations were performed both with the Monte Carlo Potts model and the phase field model. The Monte Carlo Potts model and phase field model simulation predictions are in excellent agreement. While the atomistic simulations demonstrate strong anisotropies in both the boundary energy and mobility, both types of microstructural evolution simulations demonstrate that anisotropy in boundary mobility plays little role in the stochastic evolution of the microstructure (other than perhaps setting the overall rate of the evolution. On the other hand, anisotropy in the grain boundary energy strongly modifies both the topology of the polycrystalline microstructure the kinetic law that describes the temporal evolution of the mean grain size. The underlying reasons behind the strongly differing effects of the two types of anisotropy considered here can be understood based largely on geometric and topological arguments.