单空位缺陷对石墨纳米带电子结构和输运性质的影响

基于第一性原理电子结构和输运性质计算,研究了单空位缺陷对单层石墨纳米带(包括zigzag型和armchair型带)电子性质的影响.研究发现,单空位缺陷使石墨纳米带在费米面上出现一平直的缺陷态能带;单空位缺陷的引入使zigzag型半导体性的石墨纳米带变为金属性,这在能带工程中有重要的应用价值;奇数宽度的armchair型石墨纳米带表现出金属特性,有着很好的导电性能,同时,偶数宽度的armchair型石墨带虽有金属性的能带结构,但却有类似半导体的伏安特性;单空位缺陷使得奇数宽度的armchair石墨纳米带导电 关键词： 石墨纳米带 单空位缺陷 电子结构 输运性质     

原子层沉积制备Ta_2O_5薄膜的光学特性研究

以乙醇钽[Ta(OC2H5)5]和水蒸气为前驱体,采用原子层沉积(ALD)方法分别在基板温度为250℃和300℃的K9和石英衬底上制备了Ta2O5光学薄膜。采用分光光度计、X射线光电子能谱(XPS)、X射线衍射(XRD)、扫描电子显微镜(SEM)和原子力显微镜(AFM)等手段对薄膜的光学特性、微结构和表面形貌进行了研究。结果表明,用ALD方法制备的Ta2O5薄膜在刚沉积和350℃退火后均为无定形结构,而250℃温度下沉积的薄膜其表面粗糙度低,聚集密度很高,光学均匀性优,在中紫外到近红外均表现出很好的光学特性,可以作为高折射率材料很好地应用于光学薄膜中。     

单层硅Si6H4Ph2的稳定性和电子结构密度泛函研究

采用密度泛函计算方法,研究了二维单层硅Si6H4Ph2的稳定性及其电子结构．通过对纯硅纳米片Si6、加氢钝化的硅纳米片Si6H6以及添加苯基钝化的硅纳米片Si6H4Ph2对比研究,揭示了Si6H4Ph2的稳定性机理．通过电子结构研究,发现Si6H4Ph2与Si6H6类似,显示间接带隙半导体性质．     

Ta2O5绝缘层厚度对ZnO基薄膜晶体管器件性能的影响

报道了不同厚度TaO5栅绝缘层对氧化锌薄膜晶体管器件性能的影响.在室温下用射频磁控溅射分别制备了100,85,60,40 nm厚度的Ta2O5薄膜作为绝缘层的一组底栅氧化锌薄膜晶体管器件.从实验结果可以得出如下结论:随着Ta2O5栅绝缘层厚度的增加,相应器件的场效应迁移率下降,其数值分别是50.5,59.3,63.8,...     

载流子迁移率对单层有机发光二极管复合效率的影响

建立了在单层有机发光二极管中电场强度不太大(E≤104Vcm)的情况下,载流子注入、传输和复合的理论模型.通过求解非线性Painleve方程得出了电场强度随坐标变化的解析函数关系式以及电流密度随电压变化关系,给出了电流密度以及器件的复合效率在不同的载流子迁移率情况下随电压变化关系图像.结果表明,复合效率受载流子迁移率影响较大,在器件中多数载流子应具有较低的迁移率,而少数载流子应具有较高的迁移率,这样有利于载流子的注入和传输,从而可提高发光效率.并且得出当空穴迁移率大于电子迁移率时,复合区域偏向阴极,反之亦 关键词： 单层有机发光二极管 复合效率 迁移率     

金红石型TiO_2中四种点缺陷态研究

利用第一性原理计算方法研究了金红石型TiO_2中四种缺陷的电子态.这四种缺陷包括氧空位(O_v)、钛空位(Ti_V)、钛间隙(Ti_S)以及氧空位O_v与钛间隙态Ti_S共存态.氧空位的存在导致禁带内施主缺陷能级较浅,而深施主能级与Ti间隙态有关.预测了氧空位更倾向于与钛间隙结合,主要通过钛间隙态的3d电子部分转移到近邻近氧空位的部分形成O_V-Ti_S对缺陷.具有O_v、Ti_S或O_V-Ti_S缺陷的体系都出现间隙态,促进体系出现红外吸收.     

剪切形变下掺杂及缺陷对MoS2电子结构的影响

本文利用密度泛函理论,研究剪切形变下掺杂改性及不同类型缺陷对MoS2电子结构的影响。发现：剪切形变下,MoS2+P体系为相对最稳定的结构,掺杂改性相较于缺陷对模型稳定性影响更小;模型MoS2+P+Se中P-Mo键易形成共价键,而其中的Se-Mo键和MoS2+P-Mo-S模型中的P-Mo键,易形成离子键;掺杂使MoS2模型能隙变大,而缺陷使能隙减小,且S和Mo原子共缺陷的模型带隙为0;缺陷相较于掺杂改性模型,更能使Mo原子周围增加电荷聚集度,带隙值更低,更能影响或调控模型的电子结构。     

Influences of different oxidants on characteristics of La_2O_3/Al_2O_3 nanolaminates deposited by atomic layer deposition

A comparative study of two kinds of oxidants(H_2O and O_3) with the combination of two metal precursors(TMA and La(~iPrCp)_3) for atomic layer deposition(ALD) La_2O_3/Al_2O_3 nanolaminates is carried out. The effects of different oxidants on the physical properties and electrical characteristics of La_2O_3/Al_2O_3 nanolaminates are studied. Initial testing results indicate that La_2O_3/Al_2O_3 nanolaminates could avoid moisture absorption in the air after thermal annealing. However, moisture absorption occurs in H_2O-based La_2O_3/Al_2O_3 nanolaminates due to the residue hydroxyl/hydrogen groups during annealing. As a result, roughness enhancement, band offset variation, low dielectric constant and poor electrical characteristics are measured because the properties of H_2O-based La_2O_3/Al_2O_3 nanolaminates are deteriorated. Addition thermal annealing effects on the properties of O_3-based La_2O_3/Al_2O_3 nanolaminates indicate that O_3 is a more appropriate oxidant to deposit La_2O_3/Al_2O_3 nanolaminates for electron devices application.     

Atomic-layer-deposited Al_2O_3 and HfO_2 on InAlAs: A comparative study of interfacial and electrical characteristics

Al_2O_3 and HfO_2 thin films are separately deposited on n-type InAlAs epitaxial layers by using atomic layer deposition(ALD).The interfacial properties are revealed by angle-resolved x-ray photoelectron spectroscopy(AR-XPS).It is demonstrated that the Al_2O_3 layer can reduce interfacial oxidation and trap charge formation.The gate leakage current densities are 1.37×10~6 A/cm~2 and 3.22×10~6 A/cm~2 at+1V for the Al_2O_3/InAlAs and HfO_2/InAlAs MOS capacitors respectively.Compared with the HfO_2/InAlAs metal-oxide-semiconductor(MOS) capacitor,the Al_2O_3/InAlAS MOS capacitor exhibits good electrical properties in reducing gate leakage current,narrowing down the hysteresis loop,shrinking stretch-out of the C-V characteristics,and significantly reducing the oxide trapped charge(Q_(ot)) value and the interface state density(D_(it)).     

Influence of annealing temperature on passivation performance of thermal atomic layer deposition Al_2O_3 films

Chemical and field-effect passivation of atomic layer deposition （ALD） Al2O3 films are investigated, mainly by corona charging measurement. The interface structure and material properties are characterized by transmission electron microscopy （TEM） and X-ray photoelectron spectroscopy （XPS）, respectively. Passivation performance is improved remarkably by annealing at temperatures of 450 ℃ and 500 ℃, while the improvement is quite weak at 600 ℃, which can be attributed to the poor quality of chemical passivation. An increase of fixed negative charge density in the films during annealing can be explained by the Al2O3/Si interface structural change. The Al–OH groups play an important role in chemical passivation, and the Al–OH concentration in an as-deposited film subsequently determines the passivation quality of that film when it is annealed, to a certain degree.     

The exciton-longitudinal-optical-phonon coupling in InGaN/GaN single quantum wells with various cap layer thicknesses

This paper studies the exciton-longitudinal-optical-phonon coupling in InGaN/GaN single quantum wells with various cap layer thicknesses by low temperature photoluminescence (PL) measurements.With increasing cap layer thickness,the PL peak energy shifts to lower energy and the coupling strength between the exciton and longitudinal-optical (LO) phonon,described by Huang-Rhys factor,increases remarkably due to an enhancement of the internal electric field.With increasing excitation intensity,the zero-phonon peak shows a blueshift and the Huang-Rhys factor decreases.These results reveal that there is a large built-in electric field in the well layer and the exciton-LO-phonon coupling is strongly affected by the thickness of the cap layer.     

Effect of ultrathin GeO_x interfacial layer formed by thermal oxidation on Al_2O_3 capped Ge

We propose a modified thermal oxidation method in which an Al2O3 capping layer is used as an oxygen blocking layer （OBL） to form an ultrathin GeOx interracial layer, and obtain a superior Al2O3/GeOx/Ge gate stack. The GeOx interfacial layer is formed in oxidation reaction by oxygen passing through the Al2O3 OBL, in which theAl2O3 layer could restrain the oxygen diffusion and suppress the GeO desorption during thermal treatment. The thickness of the GeOx interfacial layer would dramatically decrease as the thickness of Al2O3 OBL increases, which is beneficial to achieving an ultrathin GeOx interfacial layer to satisfy the demand for small equivalent oxide thickness （EOT）. In addition, the thickness of the GeOx interfacial layer has little influence on the passivation effect of the Al2O3/Ge interface. Ge （100） p-channel metal- oxide-semiconductor field-effect transistors （pMOSFETs） using the Al2O3/GeOx/Ge gate stacks exhibit excellent electrical characteristics; that is, a drain current on-off （Ionloft） ratio of above 1 104, a subthreshold slope of - 120 mV/dec, and a peak hole mobility of 265 cm2/V.s are achieved.     

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo_5Si_3 silicides

Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials.By means of first-principles calculations,in this paper,we systematically investigate the effect of vacancy and oxygen occupation on the elastic properties and brittle-orductile behavior on Mo_5Si_3.Four vacancies (Si_(–Va1),Si_(–Va2),Mo_(–Va1),Mo_(–Va2)) and oxygen occupation models (O_(–Mo1),O_(–Mo2),O_(–Si1),O_(–Si2)) are selected for research.It is found that Mo_(–Va2)vacancy has the stronger structural stability in the ground state in comparison with other vacancies.Besides,the deformation resistance and hardness of the parent Mo_5Si_3are weakened due to the introduction of different vacancy defects and oxygen occupation.The ratio of B/G indicates that oxygen atoms occupation and vacancy defects result in brittle-to-ductile transition for Mo_5Si_3.These vacancies and the oxygen atoms occupation change the localized hybridization between Mo–Si and Mo–Mo atoms.The weaker O–Mo bond is a contributing factor for the excellent ductile behavior in the O_(-Si2)model for Mo_5Si_3.     

采用EPR谱和TEM对YSZ单晶辐照损伤的研究

 利用电子顺磁共振(EPR)谱和透射电子显微镜(TEM)研究了YSZ单晶的辐照效应。200 keV的Xe和400 keV的Cs离子注入［111］取向的YSZ单晶中,注量均为5×10¹⁶ cm^-2。EPR结果表明辐照产生了共振吸收位置g‖=1.989 和 g⊥=1.869、对称轴为［111］的六配位Zr³⁺顺磁缺陷。Cs辐照产生了比Xe 离子辐照多约150倍的六配位Zr³⁺顺磁缺陷。两种样品的剖面电子显微分析表明没有发现非晶化转变,但是Cs离子辐照的样品在损伤集中区域产生了密度较高的缺陷。因此,EPR谱和电子显微观察均说明在相同离位损伤(约160 dpa)的情况下,Cs离子辐照比Xe 离子辐照产生了更多的缺陷。造成这一现象的原因是Cs离子是化学活性的而Xe 离子却是惰性的。     

二维g-AlN材料中n型掺杂探索：基于第一性原理的带电缺陷计算

电荷转移能级和缺陷形成能的计算对探索半导体材料的n型和p型掺杂效率具有重要的指导意义。基于第一性原理方法,结合二维带电缺陷计算理论,系统计算了二维类石墨烯氮化铝(graphene-like AlN, g-AlN)中四种（C_Al,Si_Al,Ge_Al,Sn_Al）可能的n型掺杂体系的结构、磁学、电学以及缺陷性质。结果表明,四种体系的最稳定价态均为+1价和0价,Sn_Al具有较深的施主能级,不具备为二维g-AlN提供n型载流子的条件,而C_Al,Si_Al,Ge_Al表现为浅能级施主特性,均能在一定条件下成为理想的施主杂质,其中Si_Al具有最浅的施主特性以及最低的缺陷形成能,因而是二维g-AlN中实现n型掺杂的首选掺杂剂。另外,在p型二维g-AlN中,四种掺杂原子都会成为有效的空穴捕获中心,严重降低p型载流子导电率。研究数据将会为实验上实现二维g-AlN n型掺杂提供理论解释和指导。     

Electrical conductivity in undoped and Mn2+-doped NaNO2 single crystals

Electrical conductivity studies in NaNO₂ single crystals with inherent impurities and also in crystals with added Mn²⁺ impurities have been reported. The heating conductivity runs of undoped and doped NaNO₂ crystals have been compared. The decrease in conductivity in cooling following a heating run has been attributed to the oxidation during heating leading to the bulk precipitation of impurities in the host. Above 170°C however the intrinsic defects are responsible for conduction. An anomaly is noticed in both the heating and cooling conductivity runs of the sample at about the Curie temperatures and has been found to show thermal hysteresis.     

Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)

We investigate the electronic structures of one and two monolayer iron phthalocyanine (FePc) molecules on Au(111) surfaces. The first monolayer FePc is lying flat on the Au(111) substrate, and the second monolayer FePc is tilted at～15° relative to the substrate plane along the nearest neighbour [101ˉ] direction with a lobe downward to the central hole of the unit cell in the first layer. The structural information obtained by first-principles calculations is in agreement with the experiment results. Furthermore, it is demonstrated that the electronic structures of FePc molecules in one-monolayer FePc/Au(111) system are perturbed significantly, while the electronic structures of FePc molecules in the second monolayer in two-monolayer FePc/Au(111) system remain almost unchanged due to the screening of the buffer layer on Au(111).     

阴极功函数和激子产生率对肖特基接触单层有机太阳能电池开路电压的影响研究

运用数值方法系统研究了阴极功函数,激子产生率和温度对肖特基接触单层有机太阳能电池开路电压的影响,分析了开路电压条件下有机太阳能电池有机层内载流子和电场的分布.结果表明在阳极功函数一定时开路电压随着阴极功函数（W_c）的降低而增大,当W_c接近有机材料的最低未被占据分子轨道（LUMO）能级时开路电压不再增大而达到一个饱和值,饱和开路电压随激子产生率的提高而增大;对于给定的阳极和阴极功函数,开路电压随激子产生率的提高而增大并在激子产生率达到一 关键词： 开路电压 温度 阴极功函数 单层有机太阳能电池     

真空中铝单丝电爆炸的实验研究

开展了铝单丝在负极性电流脉冲作用下电爆炸特性的研究.利用皮秒激光探针,搭建了阴影、纹影和干涉的光学诊断平台,得到了不镀膜铝丝典型的能量沉积过程,在电压崩溃时刻其沉积能量为2.4 eV/atom.为了增加金属丝内的沉积能量,开展了相同电参数及金属丝尺寸下的镀膜铝丝电爆炸实验,其沉积能量可达到5 eV/atom,实现了在电压崩溃之前铝丝完全气化(完全气化所需能量为4 eV/atom).阴影图像展示了高密度丝核区域的膨胀过程,不镀膜铝丝平均膨胀速度为2.2 km/s,而镀膜铝丝因为沉积能量大,其膨胀速度约为不镀膜铝丝的2.3倍,高密度区域膨胀速度为5 km/s.由于阴影不能反映低密度等离子体的膨胀,开展了平行双丝实验,通过测量自发光辐射,估算了低密度等离子体的膨胀速度.利用条纹相机拍摄了不镀膜铝丝电爆炸过程中自发光区域的图像.纹影图像清晰地展示了不镀膜铝丝在电爆炸过程中形成的核冕结构,而镀膜铝丝电爆炸过程中核冕结构得到了一定程度的抑制.从干涉图像计算了相移,在轴对称假设下对相移进行阿贝尔逆变换,重构了三维的铝原子数密度分布.     

An electron spin resonance study of Eu doping effect in La_(4/3)Sr_(5/3)Mn_2O_7 single crystal

The effect of Eu3+ion doping in the La sites of single-crystal La4/3Sr5/3Mn2O7was investigated. Electron spin resonance(ESR) was applied to La4/3Sr5/3Mn2O7and(La0.8Eu0.2)4/3Sr5/3Mn2O7single crystals. A phase separation and phase transitions were observed from the ESR spectra data. Between 350 K and 300 K, both paramagnetic resonance(PMR)and anisotropic ferromagnetic resonance(FMR) lines were observed in the ab plane and the c axis direction, suggesting a coexistence of the paramagnetic(PM) phase and the ferromagnetic(FM) phase. The magnetization measurement reveals a spin-glass-like behavior in single-crystal(La0.8Eu0.2)4/3Sr5/3Mn2O7below the temperature of spin freezing Tf(～ 29.5 K).