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1.
构建了一个ZnO沉积在α-Al2O3(0001)表面生长初期的模型,采用基于密度泛函理论的平面波超软赝势法进行了动力学模拟.发现在400,600和800℃的条件下界面原子有不同的扩散能力,因此温度对ZnO/α-Al2O3(0001)表面界面结构以及ZnO薄膜生长初期模式有决定性的影响.在整个ZnO吸附生长过程中,O原子的扩散系数大于Zn原子的扩散系数,O原子的层间扩散对薄膜的均匀生长起着重要作用.进一步从理论计算上证实了ZnO在蓝宝石(0001)上两种生长模式的存在,400℃左右生长模式主要是Zn螺旋扭曲生长,具有Zn六角平面对称特征,且有利于Zn原子位于最外表面.600℃左右呈现为比较规则的层状生长,且有利于O原子位于最外表面.模拟观察到在ZnO薄膜临近Al2O3基片表面处,Zn的空位缺陷明显多于O的空位缺陷.  相似文献   

2.
杨春  冯玉芳  余毅 《物理学报》2009,58(5):3553-3559
采用基于第一性原理的从头计算分子动力学方法,计算了300—800℃下AlN吸附过程与系统能量、动力学轨迹以及扩散系数.研究表明,吸附过程由物理吸附、化学吸附和表面稳定态三个阶段组成,在吸附成键过程中,温度越高,粒子平均表面扩散能力增强.N原子的扩散系数大于Al原子的扩散系数,尤其是在物理吸附阶段.在较高温度条件下(大于700℃),N的解吸附作用明显增强,不利于AlN的稳定吸附生长,500—700℃之间的温度有利于AlN在α-Al23(0001)表面的稳定吸附生 关键词: 2O3(0001)表面')" href="#">α-Al23(0001)表面 扩散 吸附生长 从头计算分子动力学  相似文献   

3.
α-Al2O3(0001)基片表面结构与能量研究   总被引:5,自引:1,他引:4       下载免费PDF全文
对α-Al2O3(0001)晶体表层三种不同终止原子结构的计算模型, 在三维周期边界条件下 的κ空间中,采用超软赝势平面波函数描述多电子体系.应用基于密度泛函理论的局域密度 近似,计算了不同表层结构的体系能量,表明最表层终止原子为单层Al的表面结构最稳定. 对由10个原子组成的菱形原胞进行了结构优化,得到晶胞参数值(a0=0.48178n m)与实验 报道值误差小于1.3%.进一步计算了超晶胞(2×2)表面弛豫,弛豫后原第2层O原子层成为最 表层; 对不同表层O,Al原子最外层电子进行了布居分析,表面电子有更大的概率被定域在 O原子的周围,表面明显地表现出O原子的电子表面态. 关键词: 2O3(0001)')" href="#">α-Al2O3(0001) 超软赝势 表面结构 表面态  相似文献   

4.
杨春  李言荣  颜其礼  刘永华 《物理学报》2005,54(5):2364-2368
采用基于密度泛函理论的分子动力学方法,对α-Al2O3(0001)表面 Al,O原子空位缺陷及其对ZnO吸附进行了理论计算.电子局域函数显示了表面空位处的电子密度变化,表面Al原子空缺处有非常明显的缺电子区域,悬挂键临近O的电子密度增大,有利于对Zn的吸附;O原子空缺处的Al原子处存在孤立电子,其ELF值为005—03,将有利于同电负性较大的O或O2-结合.通过吸附动力学模拟与体系能量的计算发现,表面缺陷显著增强了表面 的化学吸附,空缺原子处都被吸附原子填补,吸附结合能远大于单晶表面的情况.在Al空缺的表面,由于ZnO的O与表面O形成双键,破坏了α-Al2O3(0001)表面O六 角对称结构,减小了 O的表面扩散,从而不利于规则的ZnO薄膜生长.相反,O的空缺表面,弥补了α-Al2O3(0001)表面O空位缺陷,不影响基片表面O六角对称结构.  相似文献   

5.
采用基于密度泛函理论的第一性原理方法,研究了模型弛豫方式和隐式溶剂化模型的使用对α-Al2O3(0001)表面初始结构和Cl~-在表面吸附行为的影响.结果表明,在VASPsol方法模拟的水溶液环境下,全弛豫的α-Al2O3(0001)模型最上侧两个原子层的层间距变化量分别为-66.0%和+7.7%,更接近于实验值的-51%、+16%. Cl~-在液相表面上有着更低的吸附能,更容易与表面发生相互作用.相对于全弛豫的方法,固定底层6层原子的方式对α-Al2O3(0001)的表面结构、Cl~-在表面的吸附能、吸附距离以及表面原子bader电荷的变化量均造成了一定的影响.此工作将为α-Al2O3(0001)表面的点蚀研究提供可参照的前期结果和部分参数设置依据.  相似文献   

6.
杨春  李言荣  颜其礼  刘永华 《物理学报》2005,54(5):2364-2368
采用基于密度泛函理论的分子动力学方法,对α-A12O3(0001)表面A1,O原子空位缺陷及其对ZnO吸附进行了理论计算.电子局域函数显示了表面空位处的电子密度变化,表面Al原子空缺处有非常明显的缺电子区域,悬挂键临近O的电子密度增大,有利于对Zn的吸附;O原子空缺处的Al原子处存在孤立电子,其ELF值为0.05-0.3,将有利于同电负性较大的O或O^2-结合.通过吸附动力学模拟与体系能量的计算发现,表面缺陷显著增强了表面的化学吸附,空缺原子处都被吸附原子填补,吸附结合能远大于单晶表面的情况.在Al空缺的表面,由于ZnO的O与表面O形成双键,破坏了α-Al2O3(0001)表面O六角对称结构,减小了O的表面扩散,从而不利于规则的ZnO薄膜生长.相反,O的空缺表面,弥补了α-Al2O3(0001)表面O空位缺陷,不影响基片表面O六角对称结构.  相似文献   

7.
α-Al2O3:C晶体的热释光和光释光特性   总被引:1,自引:0,他引:1       下载免费PDF全文
杨新波  李红军  徐军  程艳  苏良碧  唐强 《物理学报》2008,57(12):7900-7905
以高纯α-Al2O3和石墨为原料,采用温梯法生长了α-Al2O3:C晶体,使用Ris TL/OSL-DA-15型热释光和光释光仪研究了其热释光和光释光特性.α-Al2O3:C晶体在462K附近有单一热释光峰,发射波长位于410nm.随着辐照剂量的增加,热释光强度逐渐增强,462K的热释光特征峰位置保持不变.α-Al2O3:C晶体的 关键词: 2O3:C')" href="#">α-Al2O3:C 热释光 光释光  相似文献   

8.
常压MOCVD生长Ga2O3薄膜及其分析   总被引:4,自引:0,他引:4       下载免费PDF全文
以去离子水(H2O)和三甲基镓(TMGa)为源材料,用常压MOCVD方法在蓝宝石(0001)面上生长出β-Ga2O3薄膜.用原子力显微镜(AFM)、X射线衍射(XRD)以及二次离子质谱(SIMS)实验表征Ga2O3外延膜的质量.在X射线衍射谱中有一个强的Ga2O3(102)面衍射峰,其半峰全宽(FWHM)为0.25°,表明该Ga2O3外延膜是(102)择优取向.在二次离子质谱中除了C、H、O和Ga原子外,没有观测到其他原子.  相似文献   

9.
采用反应磁控溅射方法,在(0001)蓝宝石单晶衬底上,制备了纳米多晶Gd2O3掺杂CeO2(GDC)氧离子导体电解质薄膜,采用X射线衍射仪(XRD)、原子力显微镜(AFM)对薄膜物相、结构、粗糙度、表面形貌等生长特性进行了表征,利用交流阻抗谱仪测试了GDC薄膜不同温度下的电学性能;实验结果表明,GDC薄膜为面心立方结构,在所研究的衬底温度范围内,均呈强(111)织构生长;薄膜表面形貌随衬底温度发生阶段性变化:衬底温度由室温升高到300℃时, 关键词: 2O3掺杂CeO2电解质薄膜')" href="#">Gd2O3掺杂CeO2电解质薄膜 反应磁控溅射 生长特性 电学性能  相似文献   

10.
α-Al2O3单晶的热释光和光释光特性   总被引:3,自引:0,他引:3       下载免费PDF全文
研究了纯α-Al2O3单晶的热释光发光曲线和三维发光谱,以及光释光衰变曲线,对它们的发光机理和剂量学特性进行了分析和讨论.实验观察到α-Al2O3单晶β射线照射后立即测量的热释光发光曲线,有峰温为76℃和207℃两个发光峰.经γ射线照射数小时后测量的三维发光谱,只有峰温207℃波长为416 nm发光峰,它与α-Al2O3:C晶体的发光波长基本相同,是受热激发到导带的电子与F< 关键词: 2O3')" href="#">α-Al2O3 三维发光谱 TL/OSL剂量响应  相似文献   

11.
The annealing effects of sapphire substrates on the quality of epitaxial ZnO films grown by dc reactive magnetron sputtering were studied. The atomic steps formed on (0001) sapphire (α-Al2O3) substrates surface by annealing at high temperature were analyzed by atomic force microscopy. Their influence on the growth of ZnO films was examined by X-ray diffraction and photoluminescence measurements. Experimental results indicate that the film quality is strongly affected by annealing treatment of the sapphire substrate surface. The optimum annealing temperature of sapphire substrates for ZnO grown by magnetron sputtering is 1400 °C for 1 h in air. PACS 81.40.Ef; 68.55.Jk; 81.05.Dz; 81.15.Cd  相似文献   

12.
杨帆  马瑾  孔令沂  栾彩娜  朱振 《物理学报》2009,58(10):7079-7082
采用金属有机物化学气相沉积(MOCVD)法在蓝宝石(0001)衬底上制备出了Ga2(1-xIn2xO3x=01—09)薄膜,研究了薄膜的结构、电学和光学特性以及退火处理对薄膜性质的影响.测量结果表明:当In组分x=02时,样品为单斜β-Ga2O3结构;x=05的样品,薄膜呈现非晶结构,退火处理后薄膜结构得到明显的改善 关键词: 金属有机物化学气相沉积 2(1-x)In2xO3薄膜')" href="#">Ga2(1-xIn2xO3薄膜 蓝宝石衬底 退火  相似文献   

13.
With the solid phase reaction between pulsed-laser-deposited (PLD) ZnO film and α-Al2O3 substrate, ZnAl2O4/α-Al2O3 complex substrates were synthesized. X-ray diffraction (XRD) spectra show that as the reaction proceeds, ZnAl2O4 changes from the initial (111)-oriented single crystal to poly-crystal, and then to inadequate (111) orientation. Corresponding scanning electron microscope (SEM) images indicate that the surface morphology of ZnAl2O4 transforms from uniform islands to stick structures, and then to bulgy-line structures. In addition, XRD spectra present that ZnAl2O4 prepared at low temperature is unstable at the environment of higher temperature. On the as-obtained ZnAl2O4/α-Al2O3 substrates, GaN films were grown without any nitride buffer using light-radiation heating low-pressure MOCVD (LRH-LP-MOCVD). XRD spectra indicate that GaN film on this kind of complex substrate changes fromc-axis single crystal to poly-crystal as ZnAl2O4 layer is thickened. For the single crystal GaN, its full width at half maximum (FWHM) of X-ray rocking curve is 0.4°. Results indicate that islands on thin ZnAl2O4 layer can promote nucleation at initial stage of GaN growth, which leads to the (0001)-oriented GaN film.  相似文献   

14.
Zn1−xCoxO thin films with c-axis preferred orientation were deposited on sapphire (0 0 0 1) by pulsed laser deposition (PLD) technique at different substrate temperatures in an oxygen-deficient ambient. The effect of substrate temperature on the microstructure, morphology and the optical properties of the Zn1−xCoxO thin films was studied by means of X-ray diffraction (XRD), atomic force microscopy (AFM), UV-visible-NIR spectrophotometer, fluorescence spectrophotometer. The results showed that the crystallization of the films was promoted as substrate temperature rose. The structure of the samples was not distorted by the Co incorporating into ZnO lattice. The surface roughness of all samples decreased as substrate temperature increased. The Co concentration in the film was higher than in the target. Emission peak near band edge emission of ZnO from the PL spectra of the all samples was quenched because the dopant complexes acted as non-radiative centers. While three emission bands located at 409 nm (3.03 eV), 496 nm (2.5 eV) and 513 nm (2.4 eV) were, respectively, observed from the PL spectra of the four samples. The three emission bands were in relation to Zn interstitials, Zn vacancies and the complex of VO and Zni (VOZni). The quantity of the Zn interstitials maintained invariable basically, while the quantity of the VOZni slightly decreased as substrate temperature increased.  相似文献   

15.
Zinc oxide (ZnO) thin films were deposited on LiNbO3 (LN) single crystals with 200 nm thicknesses by three different ways, where coating of zinc (Zn) film was followed by thermal oxidation for four, two, and one steps with 50, 100, and 200 nm thicknesses repeatedly. Sample, which was produced at 4-step of deposition and oxidation of Zn layer, showed high transmittance and low structural defect due to a lower photoluminescence intensity and Urbach energy. Average grain size in X-ray diffraction (XRD), scanning electron microscopy (SEM) micrograph, and atomic force microscopy (AFM) images for multilayer of ZnO was lower than monolayer of ZnO thin films. Applying multilayer coating technique leads to decrease of surface roughness and scattering on light on surface and fabrication of LiNbO3 waveguides with lower optical loss.  相似文献   

16.
ZnGa2O4:Cr3+ thin films with bright red emission were synthesized using a sol-gel process, characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), Auger electron spectroscopy (AES) and UV-vis and fluorescence spectrophotometry measurements. Effects of calcining temperature, film thickness, calcining duration and substrates on the crystal structure and photoluminescent property have been investigated. It is found that the crystallinity, Ga/Zn ratio and band gap energy (Eg) are significant factors influencing optical characteristics, while the nature of substrates affect the surface morphologies of ZnGa2O4:Cr3+ thin films.  相似文献   

17.
We report stress dependence of growth characteristics of epitaxial γ-Na0.7CoO2 films on various substrates deposited by pulsed laser deposition method. On the sapphire substrate, the γ-Na0.7CoO2 thin film exhibits spiral surface growth with multi-terraces and highly crystallized texture. For the γ-Na0.7CoO2 thin film grown on the (1 1 1) SrTiO3 substrate, the nano-islands of ∼30 nm diameter on the hexagonal grains are observed. These islands indicate that the growth mode changes from step-flow growth mode to Stranski-Krastanow (SK) growth mode. On the (1 1 1) MgO substrate, the large grains formed by excess adatoms covering an aperture between hexagonal grains are observed. These experimental demonstrations and controllability could provide opportunities of strain effects of NaxCoO2, physical properties of thin films, and growth dynamics of heterogeneous epitaxial thin films.  相似文献   

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