Mg,O共掺杂实现p型AlN的第一性原理研究

采用密度泛函理论下的第一性原理平面波超软赝势方法研究了纤锌矿本征AlN,Mg单掺杂AlN和Mg,O共掺杂AlN体系的晶格参数、能带结构、电子态密度、差分电荷密度及电子布居数.计算结果显示:在Mg,O共掺杂AlN体系中,激活施主O原子的引入能使受主能级降低,形成浅受主掺杂.同时,体系的非局域化特征显著,受主能带变宽.因而提高了Mg原子的受主掺杂浓度和系统的稳定性.Mg,O共掺杂更有利于制备p型AlN.     

AlN/InN和AlN/GaN超晶格能带结构研究

利用Krönig-Penney 模型和形变势理论,从理论上探讨了纤锌矿型AlN/InN和AlN/GaN超晶格系统的能带结构及不同应变模式对能带结构的影响,计算得到了能带结构随各亚层参量变化的一般性规律、超晶格的能量色散关系、应变造成的影响以及不同亚层厚度的系统禁带宽度和导带第一子禁带宽度.研究发现,通过改变亚层厚度可以从不同形式设计能带结构,应变会改变系统禁带宽度,使带阶和子能带明显窄化,价带结构趋于复杂甚至生成准能带结构.与实验结果对比后发现,该模型适于模拟窄势阱结构超晶格,而对于宽势阱则必须 关键词： AlN/InN和AlN/GaN超晶格 Krönig-Penney模型 应变 子能带     

Zn,O共掺杂实现p型AlN的第一性原理研究

基于密度泛函理论(density functional theory),采用第一性原理平面波超软赝势法,研究了纤锌矿AlN,Zn掺杂和Zn,O共掺杂AlN的晶体结构、能带、电子态密度、差分电荷分布及电荷布居数.计算结果表明:Zn,O共掺杂方法中引入激活施主O原子,能使受主能级向低能方向移动,形成了浅受主能级.同时,受主能带变宽、非局域化特征明显、从而提高了Zn原子的掺杂浓度和系统的稳定性.Zn,O共掺杂更有利于获得p型AlN. 关键词： 第一性原理 AlN 电子结构 p型共掺杂     

Cd:O共掺杂AlN的电子结构和p型特性研究

为研究Cd：O共掺杂纤锌矿AlN的p型特性,进而揭示导致纤锌矿AlN空穴浓度增加的机理,对Cd：O共掺杂AlN进行了基于密度泛函理论的第一性原理研究.通过计算Cd_n-O（n=1,2,3,4）复合体掺杂AlN的结合能,发现Cd：O在AlN中可以稳定存在,共掺杂提高了Cd在AlN中的固溶度.分析Cd和Cd₂-O掺杂AlN体系的激活能,发现Cd₂-O的激活能比Cd减小0.21 eV,表明Cd₂-O的空穴浓度比单掺Cd大约提高 关键词： Cd：O共掺杂 纤锌矿AlN 电子结构 p型掺杂特性     

Be、Mg掺杂AlN电子结构的第一性原理计算

基于密度泛函理论(Density Functional Theory)框架下的第一性原理平面波超软赝势方法,计算分析了纤锌矿结构的AlN晶体和Be、Mg掺杂AlN晶体的晶格参数、结合能、能带结构、总体态密度、分波态密度、差分电荷分布及电荷集居数.计算结果表明:Be和Mg都是良好的p型掺杂剂,但是Be掺杂AlN晶体比Mg提供的空穴更多,Be比Mg更有利于AlN晶体的p型掺杂.     

使用AlN/GaN超晶格势垒层生长高Al组分AlGaN/GaN HEMT结构

在蓝宝石衬底上生长了以AlN/GaN超晶格准AlGaN合金作为势垒的HEMT结构材料,并与传统AlGaN合金势垒样品进行了对比.在高Al组分(≥40%)情况下,超晶格势垒样品的表面形貌明显改进,电学性能特别是2DEG面电子浓度也有所改进.对超晶格势垒生长参数进行了初步优化,使得HEMT结构薄层电阻进一步降低,最后获得了251 Ω/□的薄层电阻. 关键词： AlGaN/GaN 结构 AlN/GaN超晶格 二维电子气 高电子迁移率晶体管     

Be、Mg 掺杂AlN电子结构的第一性原理计算

基于密度泛函理论(Density Functional Theory) 框架下的第一性原理平面波超软赝势方法,计算分析了纤锌矿结构的AlN晶体和Be、Mg掺杂AlN晶体的晶格参数、结合能、能带结构、总体态密度、分波态密度、差分电荷分布及电荷集居数．计算结果表明: Be和Mg都是良好的p型掺杂剂,但是Be掺杂AlN晶体比Mg提供的空穴更多,Be比Mg更有利于AlN晶体的p型掺杂．     

Mg，Cu 掺杂CdS电子结构的第一性原理研究

采用基于密度泛函理论（DFT）的第一性原理的平面波超软赝势方法,对闪锌矿结构CdS晶体及CdS:M（M=Mg, Cu）的几何结构、能带结构、电子态密度、集聚数和电荷密度分布进行了研究.对掺杂后体系的几何结构进行了优化计算,发现Mg和Cu原子掺入CdS后晶格常量均减少,晶格发生畸变.在此基础上研究了掺杂对体系电子结构的影响.结果表明,Mg,Cu掺入CdS都能提供较多空穴态,形成p型电导,并且Cu较Mg是更好的p型掺杂剂. 关键词： 密度泛函理论 电子结构 p型掺杂     

Ⅲ族氮化物异质结构二维电子气研究进展

本文总结了近年来Ⅲ族氮化物半导体异质结构二维电子气的研究进展。从Ⅲ族氮化物材料晶格结构和特有的极化性质出发,重点讨论了AlGaN/GaN异质结构中二维电子气的性质,总结分析了异质结构中Al组分、势垒层厚度、应变弛豫度、掺杂等对二维电子气浓度和迁移率的影响,同时还涉及AlGaN/GaN/AlGaN,AlGaN/AlN/GaN和AlGaN/InGaN/GaN等异质结构二维电子气性质。     

分子束外延生长GaN薄膜的新方法

GaN是一种宽禁带半导体材料,非常适合于制作从蓝光到近紫外波段的光电器件,它也是Ⅱ-V族含氮化合物中研究得最充分的材料,近年来在国际上受到很大重视.在材料制备方面初步解决了p型掺杂的困难,从而制成了高功率的发光二极管. 目前生长GaN比较成功的方法是使用有机气体氮源的金属有机物化学汽相淀积.但它所生成的是纤锌矿(六角)结构,而且是生长在蓝宝石衬底上.生长温度也高达1000℃.要使得GaN材料有可能实用,需要采用低温生长的分子束外延(MBE)技术,并在GaAs,Si等半导体衬底上生长出闪锌矿(立方)结构的GaN薄膜.这样才有可能最终解决p型…     

Electronic and magnetic properties of V- and Cr-doped zinc-blende AlN

The electronic and magnetic properties of the zinc-blende aluminum nitride doped with V and Cr are studied using the density functional theory (DFT), namely the KKR-CPA-PBE method. Pure AlN is found to be a wide band gap semiconductor, and doping V and Cr single impurities generate ferromagnetic half-metallic behavior. Moreover, the values of the formation energy reveal that these compounds are stable systems for all dopant concentrations. A self-consistent energy minimization scheme determines the ferromagnetic state as the stable magnetic state for V- and Cr-doping AlN. A double exchange mechanism is identified as the mechanism responsible for magnetism in our systems. When increasing doping impurities, the total magnetic moments increase linearly and the Curie temperature T_C, calculated using the mean-field approximation, shows a significant change. The present findings reveal Cr- and V-doped zinc-blende AlN as potential candidates for high Curie temperature ferromagnetic materials.     

First principle study of nitrogen vacancy in aluminium nitride

In the framework of density functional theory, using the plane-wave pseudopotential method, the nitrogen vacancy ($V_{\rm N})$ in both wurtzite and zinc-blende AlN is studied by the supercell approach. The atom configuration, density of states, and formation energies of various charge states are calculated. Two defect states are introduced by the defect, which are a doubly occupied single state above the valance band maximum (VBM) and a singly occupied triple state below the conduction band minimum (CBM) for wurtzite AlN and above the CBM for zinc-blende AlN. So $V_{\rm N}$ acts as a deep donor in wurtzite AlN and a shallow donor in zinc-blende AlN. A thermodynamic transition level $E({3 + } \mathord{\left/ {\vphantom {{3 + } + }} \right. \kern-\nulldelimiterspace} + )$ with very low formation energy appears at 0.7 and 0.6eV above the VBM in wurtzite and zinc-blende structure respectively, which may have a wide shift to the low energy side if atoms surrounding the defect are not fully relaxed. Several other transition levels appear in the upper part of the bandgap. The number of these levels decreases with the structure relaxation. However, these levels are unimportant to AlN properties because of their high formation energy.     

Electron-phonon interaction effects on the surface states in wurtzite nitride semiconductors

A variational approach is used to study the surface states of an electron in a semi-infinite wurtzite nitride semiconductor. The surface-state energy of the electron is calculated, by taking the effects of the electron-surface optical phonon interaction and structure anisotropy into account. The numerical computation has been performed for the energies of the electronic surface states as a function of the surface potential V₀ for wurtzite GaN, AlN, and InN, respectively. The results show that the electron-phonon interaction lowers the surface state energy. It is also found that the energies of the electronic surface-state in wurtzite structures are lower than that in the zinc-blende structures by hundreds of meV for the materials calculated. The influence of e-p-interactions on the surface state of electron cannot be neglected.     

剪切形变对硼氮掺杂碳纳米管超晶格电子结构和光学性能的影响

碳纳米管作为最先进的纳米材料之一, 在电子和光学器件领域有潜在的应用前景, 因此引起了广泛关注. 掺杂、变形及形成超晶格为调制纳米管电子、光学性质提供了有效途径. 为了理解相关机理, 利用第一性原理方法研究了不同剪切形变下扶手椅型硼氮交替环状掺杂碳纳米管超晶格的空间结构、电子结构和光学性质. 研究发现, 剪切形变会改变碳纳米管的几何结构, 当剪切形变大于12%后, 其几何结构有较大畸变. 结合能计算表明, 剪切形变改变了掺杂碳纳米管超晶格的稳定性, 剪切形变越大, 稳定性越低. 电荷布居分析表明, 硼氮掺杂碳纳米管超晶格中离子键和共价键共存. 能带和态密度分析发现硼氮交替环状掺杂使碳纳米管超晶格从金属转变为半导体. 随着剪切形变加剧, 纳米管超晶格能隙逐渐减小, 当剪切形变大于12%后, 碳纳米管又从半导体变为金属. 在光学性能中, 剪切形变的硼氮掺杂碳纳米管超晶格的光吸收系数及反射率峰值较未受剪切形变的均减小, 且均出现了红移.     

引入n型InGaN/GaN超晶格层提高量子阱特性研究

利用金属有机物化学气相淀积技术在蓝宝石衬底上生长了InGaN/GaN量子阱结构. 研究了引入n型InGaN薄层或InGaN/GaN超晶格层的量子阱特性,结果表明通过引入n型InGaN薄层或InGaN/GaN超晶格层缓解了量子阱有源区中的应力,改善了多量子阱表面形貌,减少了V型缺陷密度,而且提高了多量子阱的光致发光强度,从而也改进了LED的发光效率. 关键词： InGaN/GaN多量子阱 原子力显微镜 X射线双晶衍射 光致发光     

Diffusion and deformations in heterosystems with GaN/AlN superlattices, according to data from EXAFS spectroscopy

Multilayered samples with extremely narrow GaN quantum wells in an AlN host are synthesized via ammonia MBE. The parameters of the microstructure are determined by means of EXAFS spectroscopy, high-resolution electron microscopy, and low-angle scattering. Their relationship to the morphology of GaN/AlN superlattices is established. The influence of growth conditions and the thickness of superlattices on their optical properties and mixing in the near-boundary layers is established.     

The influence of AlN/GaN superlattice intermediate layer on the properties of GaN grown on Si（111） substrates

AlN/GaN superlattice buffer is inserted between GaN epitaxial layer and Si substrate before epitaxial growth of GaN layer. High-quality and crack-free GaN epitaxial layers can be obtained by inserting AlN/GaN superlattice buffer layer. The influence of AlN/GaN superlattice buffer layer on the properties of GaN films are investigated in this paper. One of the important roles of the superlattice is to release tensile strain between Si substrate and epilayer. Raman spectra show a substantial decrease of in-plane tensile strain in GaN layers by using AlN/GaN superlattice buffer layer. Moreover, TEM cross-sectional images show that the densities of both screw and edge dislocations are significantly reduced. The GaN films grown on Si with the superlattice buffer also have better surface morphology and optical properties.     

FIRST-PRINCIPLE SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF THE ELECTRONIC STRUCTURES OF SHORT-PERIOD (GaAs)m(AlAs)n SUPERLATT1CES

With the local density approximation, the band structares of the short-period (GaAs)₁(AlAs)₁ and (GaAs)₂(AlAs)₁ superlattices are calculated by using the first-principle self-consistent pseudopotential method. The results show that the (GaAs)₁(AlAs)₁ superlattice is an indirect semiconductor, and the lowest conduction band state is at point R in the Brillouin zone; the (GaAs)₂(AlAs)₁ superlattice is a direct semiconductor and the lowest conduction band state is at point Γ. The squared matrix elements of transition are calculated. The pressure coefficients of energy gaps of the (GaAs)₁(AlAs)₁ and (GaAs)₂(AlAs)₁ superlattices are calculated and compared with those obtained by hydrostatic pressure experiments.     

Electronic energy levels in semiconductor quantum wells and superlattices

We present the results of the calculations of some electronic properties of semiconductor quantum wells and superlattices. The review includes the superlattice band structure and the quantum well bound energy levels; the virtual bound states of semiconductor quantum wells and their influence on the energy spectrum of separate confinement heterostructures. Finally the perturbation of quantum well bound states and exciton states by a static electric field applied parallel to the growth axis is considered.     

An In-defect complex as a possible explanation for high luminous efficacy of InGaN and AlInN based devices

The role of indium in GaN and AlN films is investigated with the method of the perturbed angular correlation (PAC). Using the PAC probe ¹¹¹In in addition to indium on substitutional cation sites a large fraction of probes is found in a distinctly different microscopic environment which was attributed to the formation of an indium nitrogen-vacancy (V_N) complex. The influence of an electron capture induced after effect is ruled out by additional measurements with the PAC probes ^111mCd and ¹¹⁷Cd and using GaN with different dopants. It is shown that the V_N is not bound to substitutional Cd impurities suggesting that the In-V_N complex formation is a particularity of In in GaN and AlN. Finally, a preliminary model is presented to explain the temperature behavior of the electric field gradient, observed in the In-V_N complex measured with ¹¹¹In.