C掺杂ZnO电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理方法,计算了C掺杂纤锌矿ZnO的电子结构。结果表明,C代Zn位属于n型掺杂,且可使系统由直接带隙半导体变为间接带隙半导体;C代O位可产生受主能级,使系统实现p型转变;两种情况共存时,C代Zn位对C代O位有补偿作用,对系统的p型转变不利。     

铅锌矿ZnO(0001)和(000-1)表面结构的第一性原理研究

采用基于密度泛函理论（DFT）的第一性原理平面波超软赝势法计算了铅锌矿ZnO{0001}表面的电子结构.分析表面能发现,ZnO-Zn表面的表面能比ZnO-O略大,两者相比,ZnO-Zn表面活性强、不稳定.表面弛豫后,ZnO-Zn和ZnO-O发生表面收缩,ZnO-Zn表面收缩较小.研究发现,由于表层Zn和O原子的强轨道杂化作用导致ZnO-Zn表面显示n型特性;而ZnO-O表面的O-2p悬挂键能级占据价带顶导致ZnO-O表面显示p型特性.计算结果和实验事实基本一致.     

纤锌矿GaN光电性质的第一性原理研究

利用平面渡赝势密度泛函的方法,结合广义梯度近似,对纤锌矿GaN的光电性质进行了研究.对纤锌矿GaN的能带结构、态密度分布、复介电函数和吸收光谱进行了计算.文中分析了纤锌矿结构GaN晶体可能的跃迁及其对应的吸收光谱.结果显示GaN晶体的光学性质与晶体的电子结构直接相关.计算结果为进一步理解和改进纤锌矿GaN的光电性质提供理论基础.     

GaAs第一性原理研究

为了深入认识GaAs的电子结构和光学性质,计算和分析了GaAs晶体的能带结构、电子态密度、分渡态密度、光学常数,所有计算都是基于密度泛函理论(DFT)框架下的第一性原理平面渡赝势方法.研究证明,其具有广泛的应用领域.     

S掺杂纤锌矿ZnO的光催化性质的第一性原理研究

利用基于密度泛函理论的第一性原理,研究了硫(S)掺杂纤锌矿氧化锌(ZnO)的能带结构、态密度和光学性质。结果表明:掺杂后晶格畸变,晶格常数随着掺杂量的增加而增大;S原子掺杂减小了能带间隙,提高了电子跃迁的概率;进一步的光学性质计算发现,S掺杂后吸收谱出现红移,且吸收谱峰值随掺杂量的增加而增大,提高了可见光和紫外光区域的光吸收。     

CdS电子结构及光电特性的第一性原理研究

研究了各向极化对CdS电子结构及光电特性的影响。采用基于密度泛函理论(DFT)的第一性原理超软赝势方法对CdS基态的电子结构和光电特性进行系统地计算,计算得到CdS是带隙宽带为1.943eV的直接带隙半导体材料。价带主要由S 3p态电子贡献,Cd 4p和Cd 4d态电子贡献较少;导带主要由Cd 4d5s和S 3p态电子决定,S 3s态电子贡献较少。在a、b、c三个方向的极化下研究CdS光学特性的各向异性,沿a方向和b方向极化的各个光学参量都完全相同,静态介电常数为7.234,但沿c方向的静态介电常数为6.273。其它光学参量的各向异性变化与介电函数相同,表明CdS晶体光学性质存在各向异性。计算结果为CdS光电特性的研究提供理论依据。     

MgAl_2O_4绝缘性的第一性原理研究

基于密度泛函理论的第一性原理研究了存在本征空位和间隙缺陷的MgAl_2O_4体系。缺陷形成能的结果表明,O_(i4)和V_O分别在富氧(O-rich)和缺氧(O-poor)条件下的形成能最低,两者均在体系中引入深能级,无法增强MgAl_2O_4的导电性。电子结构的结果表明,O_(i4)在价带顶和导带底均引入能级,V_O在禁带中引入深能级,分别存在这两种本征缺陷的MgAl_2O_4依然保持良好的绝缘性。     

硅纳米管结构和电子性质的第一性原理研究

基于密度泛函理论的第一性原理方法,在广义梯度近似下,研究了(5,0)和(5,5)硅纳米管结构和电子性质。计算结果表明:(5,0)管硅原子相邻键长波动范围为0.068 nm,大于(5,5)管的0.006 nm;通过对(5,0)管的分波态密度进行分析发现,其3s电子和2p电子能量分布在-13～3 eV,但2p电子集中分布在能量较高的-6～3 eV,出现了明显的sp3轨道杂化。同时对(5,0)和(5,5)硅纳米管最高占据轨道和最低未占据轨道的能隙进行了分析,发现两种管导电性能与结构的手性相关,锯齿型(5,0)管能带交叠具有明显的金属性,而扶手型(5,5)管能隙为0.151 eV是半导体纳米管。     

闪锌矿GaN(110)表面原子和电子结构的理论计算

在密度泛函理论的基础上,采用平面波赝势方法计算了立方GaN(110)表面的原子和电子结构。结构优化表明最表层原子都向体内弛豫,且金属Ga原子弛豫幅度比非金属N原子大,同时各层层间距呈交错分布。表面弛豫后,最表层原子发生键长收缩的弛豫特性,表面Ga原子趋于形成sp2杂化得到的平面型构形,而表面N原子趋于形成p3型锥形结构。另外,理想立方GaN(110)表面在带隙中有两个明显的表面态,经过弛豫后,分别向价带和导带方向移动,并解释了导带底附近的表面态移动的幅度比价带顶附近的表面态大的原因主要由于表面Ga、N原子弛豫幅度不同引起的。此外,弛豫后,表面电荷重新分布,Ga原子周围的部分电子转移到N原子上。     

纤锌矿GaN/AlxGa1-xN量子阱中自由极化子能级

采用Lee-Low-Pines (LLP)变分法研究了纤锌矿GaN/Al0.3Ga0.7N量子阱中自由极化子能量和电子-声子相互作用对自由极化子能量的影响.理论计算中考虑了量子阱中定域声子模(Confined phonon modes)和半空间声子模(Half-space phonon modes)的影响以及电子有效质...     

The electronic and magnetic properties of wurtzite Mn∶CdS,Cr∶CdS and Mn∶Cr∶CdS∶ first principles calculations

In this article, density functional theory (DFT) based on generalized gradient approximation (GGA) and GGA+U, U is Hubbard term, is used to study the electronic properties of CdS doped with different dopants (Cr, Mn). The calculations are carried out for Mn-doped CdS, Cr-doped CdS, and co-doping of Mn/Cr in CdS simultaneously. It is found that hopping of electrons is possible with Cr:CdS and Mn:Cr:CdS while Mn:CdS does not allow the hopping of electrons. Moreover, double exchange interactions are observed in Cr:CdS and d-d super-exchange interactions are observed in Mn:CdS. Now the problem becomes interesting when one magnetic ion (Cr) supporting double exchange interactions and another ion (Mn) supporting d-d super-exchange interactions are doped simultaneously in the same system (CdS). The co-doped CdS is more stable even at high Curie temperature due to p-d double exchange interactions and d-d super exchange interactions. Furthermore, the Cr-3d and Mn-3d states present in-between the band gap are responsible for inner shell transitions and hence for optical properties. Therefore, the co-doped system is taken into account to enhance its applications in the field of spintronic and magneto-optical devices.     

双轴应变对纤锌矿GaN、AlN、InN及其合金电子有效质量的影响(英文)

利用第一性原理计算方法密度泛函理论的局域密度近似计算了纤锌矿氮化铝(AlN)、氮化镓(GaN)、氮化铟(InN)及其合金在双轴应变下的电子有效质量。对于GaN和AlN,张应变使电子有效质量增大而压应变使电子有效质量减少,但却使InN电子有效质量在张应变和压应变下都增大。由于三元合金(AlxGa1-xN,InxGa1-xN和AlxIn1-xN)与GaN异质结的新颖特性,同时计算了三元合金在松弛和应变下电子有效质量的变化趋势。受制于GaN基板的平面应力,外延AlxGa1-xN和AlxIn1-xN电子有效质量将减少,而InxGa1-xN电子有效质量增大,且随着In含量变大而更显著。对铟氮化合物应变下电子有效质量异常的机制也做了讨论。     

砷化镓晶片表面的XPS研究

用X射线光电子能谱分析技术（XPS）研究了几种砷化镓抛光片及经不同表面处理方法处理的砷化镓晶片表面的化学计量比和表面化学组成。结果表明砷化镓抛光片的表面自然氧化层中含有Ga2O3、As2O5、As2O3及元素As；表面化学计量比明显富镓，而经过适当的化学处理后这些表面特性能得到较大改善。     

Surface reconstructions and reflection high-energy electron diffraction intensity oscillations during homoepitaxial growth on nonmisoriented GaAs(111)B by MBE

The growth by molecular beam epitaxy of high quality GaAs epilayers on nonmisoriented GaAs(111)B substrates is reported. Growth control of the GaAs epilayers is achieved via in situ, real time measurement of the specular beam intensity of reflection high-energy electron diffraction (RHEED). Static surface phase maps of GaAs(111)B have been generated for a variety of incident As flux and substrate temperature conditions. The dependence of GaAs(111)B to be the optimum starting surface for the latter growth of mirror-smooth epilayers. Regimes of growth conditions are optimized in terms of the static surface phase diagram and the temporal RHEED intensity oscillations.     

GaAs(111)B上MBE同法质外延生长中的表面再构和RHEED分析

采用分子束外延(MBE)技术,在正晶向GaAs(111)B衬底上进行同质外延生长时,利用反射式高能电子衍射(RHEED)绘制出静态和动态生长条件下的表面相图,研究了生长参数对表面再构的影响,并通过衍射图案强度分析确定了适合镜像外延生长的(√19×√19)再构区域。在生长过程中,通过RHEED强度振荡和表面形貌的分析优化了生长参数,成功地生长出无金字塔结构的镜像外延薄膜。     

砷化镓基毫米波MEMS开关表面工艺研究

研究了砷化镓基毫米波MEMS开关的表面工艺方法,包括MEMS开关的工艺流程中的牺牲层技术、结构层技术、触点技术、薄膜电阻技术。重点阐述了以光敏聚酰亚胺作牺牲层和以电镀金作结构层的工艺制作方法。形成了砷化镓RF MEMS开关表面工艺流程,制作出了RF MEMS开关样品。开关驱动电压为60 V,35 GHz时的插入损耗<0.2 dB,隔离度>18 dB。     

Anatase (101) Reconstructed Surface with Novel Functionalities: Desired Bandgap for Visible Light Absorption and High Chemical Reactivity

Unreconstructed surfaces of anatase TiO₂ are known to have two main limitations for their application as photocatalysts, namely, low efficiency for sun‐light absorption due to the wide bandgap, and low chemical reactivity. Strategies to overcoming the two limitations and to enhancing TiO₂'s photocatalytic efficiency have been highly sought. To this end, a global search of anatase reconstructed surfaces is performed based on the evolutionary method. It is found that the newly predicted anatase (101) reconstructed surface possesses a desired bandgap whose value is within the energy domain of visible light as well as notably high chemical reactivity compared to the unreconstructed anatase (101) surface. In particular, it is predicted that under Ti‐richness condition, the anatase (101) reconstructed surface is energetically very stable. The anatase (101) reconstructed surface exhibits similar topmost surface structure as the unreconstructed anatase (101) surface but different subsurface structure. Not only the fivefold coordinated Ti atoms (Ti_5c) in the topmost surface layer but also the sixfold coordinated Ti atoms in the subsurface layer contribute to the desirable gap states. The high chemical reactivity of anatase (101) reconstructed surface can be attributed to the extra electrons drawn by the surface Ti_5c atoms and subsurface Ti_6c atoms.     

Structural and Room‐Temperature Transport Properties of Zinc Blende and Wurtzite InAs Nanowires

Here, direct correlation between the microstructure of InAs nanowires (NWs) and their electronic transport behavior at room temperature is reported. Pure zinc blende (ZB) InAs NWs grown on SiO₂/Si substrates are characterized by a rotational twin along their growth‐direction axis while wurtzite (WZ) InAs NWs grown on InAs (111)B substrates have numerous stacking faults perpendicular to their growth‐direction axis with small ZB segments. In transport measurements on back‐gate field‐effect transistors (FETs) fabricated from both types of NWs, significantly distinct subthreshold characteristics are observed (I_on/I_off ～ 2 for ZB NWs and ～10⁴ for WZ NWs) despite only a slight difference in their transport coefficients. This difference is attributed to spontaneous polarization charges at the WZ/ZB interfaces, which suppress carrier accumulation at the NW surface, thus enabling full depletion of the WZ NW FET channel. 2D Silvaco‐Atlas simulations are used for ZB and WZ channels to analyze subthreshold current flow, and it is found that a polarization charge density of ≥10¹³ cm^?2 leads to good agreement with experimentally observed subthreshold characteristics for a WZ InAs NW given surface‐state densities in the 5 × 10¹¹–5 × 10¹² cm^?2 range.     

Si(113)表面电子结构的研究

采用Si_(16)H_(21)和Si_(31)H_(39)原子集团分别模拟Si(113)和Si(111)表面;通过半经验自洽CNDO法计算了两个体系的电子结构.结果表明,Si(113)具有与Si(111)不同的表面态特征.Si(113)表面台阶和台面原子上电荷重新分布,与悬键相关的表面电子态都强烈地定域在表面Si原子上,尤其局域在悬键方向上,并且具有比(111)面上更高的悬健态密度.理论计算结果能解释以前的光电子谱实验.