金红石型氧化物晶体结构与性能的分子动力学研究

采用分子动力学的方法,利用新的势能模型,对金红石型氧化物TiO2,GeO2和SnO2完整晶体的热性能和随压力变化特性进行计算模拟;在完整晶体中,引入肖特基型点缺陷,以研究和比较两种状态下的差别,井对GeO2-SnO2固溶体的高温固溶状态进行计算模拟。     

臭氧在SnO2表面吸附的红外光谱研究

以SnO2催化臭氧化降解高浓度糖蜜酒精废水为探针反应,研究SnO2催化臭氧化降解糖蜜酒精废水的活性,并采用红外光谱研究臭氧在SnO2及金属氧化物改性的SnO2催化剂表面的吸附行为。结果表明:由纯氧源制得的O3在SnO2表面吸附的红外光谱上的1 027和1 055 cm-1及2 099和2 122 cm-1处存在两处明显的吸收双峰,而空气制备的O3在SnO2表面与CO及CO2等存在竞争吸附,使得O3的吸附减少,催化臭氧化降解糖蜜废水的降解率下降。催化剂助剂对SnO2催化臭氧化降解糖蜜酒精废水有较大的影响。采用Fe2O3,NiO,CuO,ZnO,MgO,SrO及BaO等金属氧化物为助剂改性的SnO2在2 236和2 213 cm-1,1628和1 599 cm-1出现强度相似的吸收峰,但是几种催化剂对CO2和CO的吸附差别较大,过渡金属改性的SnO2在1 580~1 070 cm-1处出现较宽的吸收峰,碱土金属氧化物改性的SnO2催化剂在1 580~1 070 cm-1之间,出现了1 298和1 274 cm-1两个新的峰,从而引起了不同助剂催化臭氧化的活性差别,碱土金属改性的SnO2对糖蜜酒精废水的催化臭氧化脱色效果明显优于过渡金属改性的SnO2,其中BaO改性的SnO2催化剂的活性最好。     

Interface effects for metal oxide thin films deposited on another metal oxide I. SnO deposited on SiO2

The growing mode of SnO overlayers deposited on SiO₂ has been studied by ISS and XPS. This study has shown that SnO spreads on the surface of SiO₂. The oxidation state of tin under different experimental conditions of preparation has been characterized by XPS and ELS and a procedure has been found to produce pure SnO. For comparison, SnO has been evaporated on highly oriented pyrolytic graphite (HOPG). In this case, independent of the deposited amount of SnO, XPS and ELS did not show any significant difference in the photoemission and loss features of this material as a function of coverage (i.e. there are no size effects). On the contrary, at low coverages of SnO deposited on SiO₂ XPS showed a shift of 1 eV in the BE of the Sn 3d_5/2 peak another of 1.7 eV in the values of the Auger parameter with respect to the values found for the bulk material. These shifts, very common on deposited metal particles, have been previously reported by us for TiO₂/SiO₂, and are tentatively attributed to t of the interaction of small deposits of SnO with the surface of SiO₂. The characterization by ELS and valence band photoemission of SnO completes the set of results reported in this paper.     

Schottky metal library for ZNO-based UV photodiode fabricated by the combinatorial ion beam-assisted deposition

A binary alloy Schottky barrier diode on zinc oxide (ZnO) was developed using the combinatorial ion beam-assisted deposition system. The compositional fraction of the binary alloy was continuously varied using the composition-spread technique, to control the Schottky barrier height. After metal deposition, patterned Schottky diodes were fabricated on a ZnO single-crystal substrate. Pt-Ru alloy was selected from the work function viewpoint. Our experiments showed that the compositional fraction of the Schottky binary alloys changed continuously as designed and the Schottky barrier heights measured by current-voltage (I-V) measurements increased with increasing Pt content. Maximum barrier height difference for ZnO was 137 meV. Using ion beam deposition in parallel with the combinatorial system showed that the Schottky barrier heights for ZnO can be controlled by binary metal alloying.     

New GaN Schottky barrier diode employing a trench on AlGaN/GaN heterostructure

A new GaN Schottky barrier diode employing a trench structure, which is proposed and fabricated, successfully decreases a forward voltage drop without sacrificing any other electric characteristics. The trench is located in the middle of Schottky contact during a mesa etch. The Schottky metal of Pt/Mo/Ti/Au is e-gun evaporated on the 300 nm-deep trench as well as the surface of the proposed GaN Schottky barrier diode. The trench forms the vertical Au Schottky contact and lateral Pt Schottky contact due to the evaporation sequence of Schottky metal. The forward voltage drops of the proposed diode and conventional one are 0.73 V and 1.25 V respectively because the metal work function (5.15 eV) of the vertical Au Schottky contact is considerably less than that of the lateral Pt Schottky contact (5.65 eV). The proposed diode exhibits the low on-resistance of 1.58 mΩ cm² while the conventional one exhibits 8.20 mΩ cm² due to the decrease of a forward voltage drop.     

镍的锗化物与锗肖特基接触的工艺与特性

本文利用在n型Ge衬底上溅射金属Ni，然后在不同温度下氮气中退火的方法制备了Ni的锗化物肖特基二极管。X射线衍射（XRD）分析表明在Ge衬底上形成了一层Ni的锗化物。研究了退火温度对Ni的锗化物肖特基二极管电学特性的影响。实验结果表明具有典型I-V整流特性的肖特基二极管被获得，在300oC中退火的肖特基二极管的开关比最高。通过C-V方法提取了肖特基二极管的肖特基势垒高度。     

Improvements in reverse breakdown characteristics of THz GaAs Schottky barrier varactor based on metal–brim structure

The excellent reverse breakdown characteristics of Schottky barrier varactor(SBV) are crucially required for the application of high power and high efficiency multipliers. The SBV with a novel Schottky structure named metal–brim is fabricated and systemically evaluated. Compared with normal structure, the reverse breakdown voltage of the new type SBV improves from -7.31V to -8.75V. The simulation of the Schottky metal–brim SBV is also proposed. Three factors,namely distribution of leakage current, the electric field, and the area of space charge region are mostly concerned to explain the physical mechanism. Schottky metal–brim structure is a promising approach to improve the reverse breakdown voltage and reduce leakage current by eliminating the accumulation of charge at Schottky electrode edge.     

金刚石压腔结合拉曼光谱技术进行Pb掺杂对二氧化锡高压结构性能的影响研究

因稳定的分子结构和物理化学性质,近年来SnO2在光、电、磁等方面应用日益广泛。为拓宽SnO2应用范围,对高压条件下纯SnO2和Pb掺杂SnO2结构的相变行为和拉曼光谱活性振动模的变化进行了探究。实验采用水热法制备了纯SnO2和Pb掺杂量为10%的SnO2样品。扫描电子显微镜(SEM)图表明,上述制备样品由多个纳米棒从中心发散排列而成,整体成类花状。X射线衍射图谱表明,样品在常温常压下晶体结构为四方金红石型SnO2(空间群P 42)。采用Mao-Bell型金刚石压腔结合原位拉曼光谱探究了金红石型SnO2和Pb掺杂SnO2两种材料的高压相变过程。研究结果显示,两种材料加压至26 GPa过程中,纯SnO2和Pb掺杂的SnO2的活性拉曼振动模(B 1g,E g,A2g,B2g)均向高频移动。在14 GPa时,纯SnO2的E g峰分裂,563 cm-1处出现新峰,表明SnO2从常压四方金红石型结构向CaCl2型结构相变。Pb掺杂SnO2在常压拉曼谱图中出现了577 cm-1的拉曼峰。当加压至13 GPa时,B1g振动模向A g模转变,材料发生一级相变。上述对比表明Pb掺杂的SnO2具有更低的一级相变压力点13 GPa,结果归因于SnO2晶胞中Pb离子代替Sn离子,原子之间间距变小,离子大小不同造成掺杂后价态差异表面缺陷,导致SnO2结构稳定性降低,进而降低了相变压力。此外Pb掺杂SnO2在压力12 GPa时,晶体的对称性降低,577cm-1和639cm-1处特征峰宽化开始合并成包状峰,表明有部分晶体表面原子无序性程度增加,出现晶体向非晶的转变过程。继续加压至26 GPa,两种材料特征峰渐渐消失,并未观测到其他特征峰的出现。非静水压对相变压力也存在一定程度影响。非静水压条件下部分晶体更易趋向于非晶,晶界处存在较大的应力使纳米晶体在晶界处极易形成高压相成核点,导致相变发生,进而降低相变压力。本文研究不同条件下SnO2的相变行为,丰富了极端条件下SnO2的物理化学性质的多样性研究。     

A LEELS and auger study of the oxidation of liquid and solid tin

The oxidation of liquid and solid tin from 25 to 240°C has been investigated using 75 eV low energy electron loss spectroscopy (LEELS) and Auger spectroscopy over an oxygen exposure range from zero to 10⁷ L. LEELS was chosen for two reasons. First it can distinguish Sn, SnO and SnO₂ from each other. Second, we show that at 75 eV incident energy LEELS has a penetration depth of only one monolayer. As a result the continuity and stoichiometry of the oxide layer could be studied as a function of thickness from submonolayer to several monolayer thicknesses. Although unable to distinguish SnO from SnO₂ the larger penetration depth of the Auger technique complemented the LEELS study. From zero to one monolayer the oxide grows as islands containing both SnO and SnO₂. Above one monolayer coverage the oxide is continuous and free of metallic tin with its outer most surface enriched in SnO₂. Although oxide films grew more rapidly on polycrystalline tin than on single crystal tin the composition and continuity as a function of thickness remained unchanged. Very little change in oxide growth rate, continuity, or stoichiome- try was observed for solid tin up to temperatures near the melting point. However at 229°C, just 3°C below the melting point of tin, dissolution of oxygen into the metal was observed. A continuous, metal free solid oxide, primarily SnO, could be grown on liquid tin at 240°C than remained stable for 20 min after removal of the oxygen gas. Our model for the early stages of the oxidation of tin is different from that previously proposed on the basis of UPS, XPS, and 400 eV LEELS with respect to the continuity and relative ordering of the SnO and SnO₂ phases. Quantitative comparison of our results with those previously reported shows that the previous results are consistent with our model for the structure and stoichiometry of the initial oxide grown on tin.     

On the reverse leakage current of Schottky contacts on free-standing GaN at high reverse biases

In this work, a dislocation-related tunneling leakage current model is developed to explain the temperature-dependent reverse current–voltage(I–V –T) characteristics of a Schottky barrier diode fabricated on free-standing GaN substrate for reverse-bias voltages up to-150 V. The model suggests that the reverse leakage current is dominated by the direct tunneling of electrons from Schottky contact metal into a continuum of states associated with conductive dislocations in GaN epilayer.A reverse leakage current ideality factor, which originates from the scattering effect at metal/GaN interface, is introduced into the model. Good agreement between the experimental data and the simulated I–V curves is obtained.     

图谱分析退火对本征SnO2多晶薄膜性能的影响

提高CdTe太阳电池转换效率的有效途径之一是适当减薄CdS窗口层,减薄了的CdS层会严重影响电池性能,解决方法是在窗口层和透明导电膜之间加一层高阻本征SnO2薄膜。采用反应磁控溅射制备了具有高阻抗的本征SnO2薄膜,并对其进行了后处理,利用XRD,XPS等方法研究了退火前后薄膜的结构,成分及表面化学状态的变化。结果表明:经N2/O2=4:1气氛550℃(0.5h)退火后,样品由非晶态转变为四方相结构的多晶薄膜,具有(110)择优取向;XPS分析表明退火后薄膜的氧含量增加、O(1s)峰向低能方向移动,SnO被氧化成SnO2,使得薄膜的透过率增大,退火后的本征SnO2高阻膜非常适合作为过渡层应用于CdTe太阳电池中。     

Highly reproducible ideal SiC Schottky rectifiers: effects of surface preparation and thermal annealing on the Ni/6H-SiC barrier height

In this work, the effects of surface preparation and thermal annealing on the Ni/6H-SiC Schottky barrier height were studied by monitoring the forward I–V characteristics of Schottky diodes. The ideality factor n and the barrier height _B were found to be strongly dependent on the impurity species present at the metal/SiC interface. The physical mechanism which rules the Schottky barrier formation is discussed by considering the nature of the impurities left from the different surface preparation methods prior to metal deposition. In contrast, nickel silicide/SiC rectifiers (Ni₂Si/6H-SiC), formed by thermal reaction of Ni/6H-SiC above 600 °C, have an almost ideal I–V curve, independent of the surface preparation. Further improvement in the barrier height distribution can be obtained by increasing the annealing temperature to 950 °C. This behaviour is discussed in terms of the silicide phases and the consumption of a SiC layer during the thermal reaction. PACS 73.30.+y; 81.65.Cf; 81.05.Je     

Nb/SnO2复合薄膜的制备、结构及光电性能

用溶胶-凝胶旋涂法在玻璃基底上制备出Nb/SnO₂复合透明导电薄膜,利用XRD,SEM,紫外—可见分光光度计,四探针电阻仪等测试方法对Nb/SnO₂复合薄膜的结构和物性进行了研究.结果表明: 当Nb含量小于0.99at%时,Nb/SnO₂复合薄膜为较纯的四方金红石结构;复合薄膜中晶粒分布均匀,平均尺寸在5—7 nm.当Nb含量小于0.99at%时,Nb/SnO₂复合薄膜的电阻率先减小后增大,当Nb含量为0.37at%时 关键词： 溶胶-凝胶法 2复合薄膜')" href="#">Nb/SnO₂复合薄膜 结构表征 光电性能     

掺杂对金属-MoS_2界面性质调制的第一性原理研究

采用基于密度泛函理论的第一性原理赝势平面波方法,计算了卤族元素掺杂对金属-MoS_2界面性质的影响,包括缺陷形成能、电子能带结构、差分电荷密度以及电荷布居分布.计算结果表明:卤族元素原子倾向于占据单层MoS_2表面的S原子位置;对于单层MoS_2而言,卤族元素的掺杂将在禁带中引入杂质能级以及导致费米能级位置的移动.对于金属-MoS_2界面体系,结合Schottky-Mott模型,证明了卤族元素的掺杂可以有效地调制金属-MoS_2界面间的肖特基势垒高度.发现F和Cl原子的掺杂将会降低体系的肖特基势垒高度.相比之下,Br和I原子的掺杂却增大了体系的肖特基势垒高度.通过差分电荷密度和布居分布的分析,阐明了肖特基势垒高度的被调制是因为电荷转移形成的界面偶极矩的作用导致.研究结果解释了相关实验现象,并给二维材料的器件化应用提供了调节手段.     

First-principles study on the electronic transport properties of M/SiC Schottky junctions (M=Ag,Au and Pd)

In this work, we investigate the electronic transport properties of M/SiC Schottky junctions (M=Ag, Au and Pd). The results show that the band structures of hydrogenated zigzag SiC nanoribbons (ZSiCNRs) and hydrogenated armchair SiC nanoribbons (ASiCNRs) are almost unaffected by their width changes. When the hydrogenated 7-ASiCNR is directly connected to the Ag, Au and Pd electrode, the transmission spectra of three metal-semiconductor junctions show that the Fermi level of metal is pinned to a fixed position in the semiconductor band gap of hydrogenated 7-ASiCNR. The nearly same rectifying current-voltage characteristics are found in three metal-semiconductor junctions. The average rectification ratios of three M/SiC Schottky junctions are all in the neighborhood of 10⁶. In other word, the M/SiC Schottky junction has remarkable application prospect as the candidate for Schottky Diode.     

Electrical and structural properties of a stacked metal layer contact to n-InP

In this study, we found that the double metal contact structure in Pt/Al/n-InP diodes provides better rectification characteristics than conventional single-metal/n-InP Schottky diodes. The effective barrier height was measured to be 0.67 eV for a 400 °C-annealed Pt/Al/n-InP diode sample. The increase in the barrier height is attributed to the formation of Al₂O₃ at the metal/n-InP contact interface during thermal annealing. The formation of the phase Al₂O₃ phase was monitored by X-ray diffraction (XRD) analysis. The corresponding element profiles of Al and O were also confirmed at the metal/n-InP contact interface using secondary ion mass spectrum (SIMS) analysis. The lowering of the Schottky barrier height due to the inhomogeneity at the metal/n-InP junction is also discussed on the basis of the TE theory. The distribution of local effective Schottky barrier heights was explained by a model incorporating the existence of double Gaussian barrier heights, which represent the high barrier and low barrier of the full distribution in the temperature ranges of 83-198 and 198-300 K.     

6H-SiC Schottky barrier source／drain NMOSFET with field-induced source／drain extension

A novel SiC Schottky barrier source/drain NMOSFET (SiC SBSD-NMOSFET) with field-induced source/drain (FISD) extension is proposed and demonstrated by numerical simulation for the first time. In the new device the FISD extension is induced by a metal field-plate lying on top of the passivation oxide, and the width of Schottky barrier is controlled by the metal field-plate. The new structure not only eliminates the effect of the sidewalls but also significantly improves the on-state current. Moreover, the performance of the present device exhibits very weak dependence on the widths of sidewalls.     

Barrier lowering and leakage current reduction in Ni-AlGaN/GaN Schottky diodes with an oxygen-treated GaN cap layer

We report on the effect of oxygen annealing for GaN surface on the Schottky barrier configuration and leakage current in Ni-AlGaN/GaN Schottky barrier diodes. After oxygen annealing, their turn-on voltage and reverse-bias leakage current characteristics are significantly improved due to a reduction in the Schottky barrier height (SBH) and suppression in the surface states respectively. Interface state density extracted from the Terman method was reduced by 2 orders of magnitude. X-ray photoelectron spectroscopy measurements show that the oxygen annealing induces Ga₂O₃ on the GaN surface. The formation of Ga₂O₃ reduces the interface state density as well as lowers the SBH through the modification of hybridized metal induced gap states.     

表面结构对SnO2半导体纳米粒子荧光性质的影响

本文利用荧光光谱对ＳｎＯ２纳米粒子水溶胶及其有机溶胶的光学性质进行了研究。发现粒子的表面结构对其光学性质具有极大的影响。水溶胶的荧光发射是由氧空位控制的,其发射强度工;有机溶胶由于表面活性剂的作用,改变粒子的表面结构,得到较强的荧光发射。     

Sol-gel法制备纳米SnO2气敏材料的研究

用Sol-gel法制备SnO2纳米粒子，并用XRD、紫外吸收光谱和激光Raman光谱进行了表征和分析。XRD实验证实了所制备的粒子具有较理想的纳料尺寸，其粒径随热退火温度升高而增大；Raman光谱表明低温退火时SnO2纳米材料的氧缺位较大；紫外吸收光谱表明退火温度在300－500℃粒径变化很大，但光的吸收稳定不变，可望利用这些性质，提高SnO2气敏器件的性能。