SrTiO3薄膜生长初期Sr,Ti,O原子分子反应机理的理论研究

在激光分子束外延(LMBE)生长SrTiO3(STO)薄膜过程中,激光闪蒸出的Sr,Ti,O原子的微观反应过程及粒子形态是STO薄膜生长初期形成的关键.采用密度泛函理论中的广义梯度近似(DFT/GGA)方法,在PW91/DNP水平上研究了Sr,Ti,O原子在真空中的优先反应过程和形态,计算研究了SrO,TiO2和STO分子形成的反应机理,获得了相应的中间体和过渡态及反应活化能,并运用前线轨道理论分析了STO分子的形成机理.对比计算了STO分子可能的几何构型,得到了比较稳定的构型,其几何特征与STO单胞部分相似.计算研究表明,SrO,TiO2,STO分子是LMBE外延生长STO薄膜初期的主要粒子形态.     

Sr/Si界面沉积SrTiO3初始生长阶段的扫描遂道显微术研究

本文工作利用脉冲激光沉积术(PLD)和超高真空扫描隧道显微术(UHV-STM),研究了在Sr/Si(001)-(2×1)衬底表面上真空室温沉积几个单层SrTiO₃薄膜的初始生长过程.经660 ℃退火处理后,Sr/Si衬底表面上形成了纳米岛状结构.经分析,这些纳米小岛为C49-TiSi₂和 C54-TiSi₂.实验结果表明,在没有氧气的情况下退火,Sr/Si界面无法有效阻止SrTiO₃薄膜与Si衬底之间的相互作用. 关键词： 脉冲激光沉积术(PLD) 扫描隧道显微镜(STM) 3')" href="#">SrTiO₃ 2')" href="#">C54-TiSi₂     

LaAlO3/SrTiO3异质界面磁场调控的反常金属态

自LaAlO₃/SrTiO₃异质界面发现高迁移率的二维电子气以来,其二维超导电性、界面磁性和自旋轨道耦合等诸多物理性质已经被广泛研究.对于二维超导体,零温下超导-反常金属相变的起源仍然是一个悬而未决的问题.传统理论认为在超导-绝缘量子相变中只存在2种基态,即库珀对的超导基态和绝缘基态.然而在研究超导颗粒膜中超导电性的演化与厚度和温度的关系时发现,存在一个中间金属态破坏了超导体和绝缘体之间的直接过渡.这种中间金属态的标志性特征是,在超导转变温度之下存在饱和的剩余电阻,与之对应的基态称作反常金属态.本文主要对在LaAlO₃/SrTiO₃(001)异质界面磁场诱导的超导-反常金属量子相变进行了系统的研究.在没有外加磁场的情况下,电阻-温度(R-T)曲线和电流-电压(I-V)特性曲线表明样品在超导转变温度之下处于超导态.外加磁场会导致样品在低温下出现饱和电阻、正的巨磁阻和低电流范围内的线性I-V曲线.另外,霍尔电阻在一定的磁场之下会出现零电阻平台,而此时纵向电阻不为零,表现出明显的玻色金属态的特征.研究结果...     

Y掺杂SrTiO3晶体材料的电子结构计算

采用基于第一性原理的密度泛函理论平面波超软赝势法, 研究了Y掺杂SrTiO₃体系的空间结构和电子结构性质, 得到了优化后体系的结构参数, 掺杂形成能, 能带结构和电子态密度. 对比掺杂浓度为0125, 025, 033时,Sr_1-xY_xTiO₃和SrTi_1-xY_xO₃的掺杂形成能,发现Y替代Sr能形成更稳定的结构. 对Sr_1-xY_xTiO₃（x=0, 0125, 025, 033） 的结构进行了优化,结果表明Y替代Sr后, 随着掺杂浓度增大, 体系的晶格常数逐渐减小, 稳定性逐渐增强. 对不同掺杂浓度的Sr_1-xY_xTiO₃能带结构的计算结果表明：纯净的SrTiO₃是绝缘体, 价带顶在R点, 导带底在Γ点, 费米能级处于价带顶; 掺杂Y后, 费米能级进入到导带底中, 体系呈金属性;掺杂浓度越大,费米能级进入导带的位置越深,禁带宽度也近似变宽. 关键词： 3')" href="#">SrTiO₃ 电子结构 掺杂 VASP     

SrTiO3金属-绝缘体-半导体结构的介电与界面特性

采用金属有机分解法在p型Si衬底上制备了SrTiO3（STO）薄膜.研究了STO薄膜金属 绝缘体 半导体(MIS)结构的介电和界面特性.结果表明，STO薄膜显示出优异的介电性能，在10kHz处的介电常数约为105，损耗低于001，这来源于多晶结构和良好的结晶性；MIS结构中的固定电荷密度Nf和界面态密度Dit分别约为15×1012cm-2和(14—35)×1012cm-2eV-1，这主要与Si/STO界面处形成的低介电常数界面层有关. 关键词： SrTiO3薄膜 MIS结构 介电性能 Si/STO界面     

不同组分厚度比的LaMnO3/SrTiO3异质界面电子结构和磁性的第一性原理研究

基于密度泛函理论的第一性原理计算, 研究了(LaMnO₃)_n/(SrTiO₃)_m(LMO/STO)异质界面的离子弛豫、电子结构和磁性质. 研究表明, 不同组分厚度比及界面类型时, 离子弛豫程度各不相同, 并且界面处的电子性质受此影响较大. 对于n型界面, 当LMO的厚度达到6个单胞层后, 电子会从LMO转移到STO, 转移的电子占据界面层Ti原子的3d电子轨道, 界面处出现二维电子气. 对于n型界面(LMO)_n/(STO)₂, 随着LMO厚度数n的增加, 由离子弛豫造成的结构畸变减小, 而界面处Ti原子周围电子的态密度和自旋极化却增大, 表明高厚度比的n型界面有利于产生高迁移率的二维电子气和自旋极化. 而对于p型(LMO)₂/(STO)₈界面, 在STO一侧基本没有结构畸变, 界面处无电子转移和自旋极化现象. 通过计算平均静电势发现n型和p型界面处的势差大小相差2 eV, 解释了p型界面不容易发生电荷转移的原因.     

激光分子束外延BaTiO3薄膜最顶层表面原子平面与薄膜生长机理

用激光分子束外延技术在SrTiO₃(001)衬底上外延生长了高质量的BaTiO_{3< /sub>薄膜,薄膜的生长过程由反射式高能电子衍射仪(RHEED)原位实时监测,表明薄膜具有 二维层状生长模式.薄膜的晶体结构和表面形貌分别由X射线衍射和原子力显微镜表征,显示 该薄膜为完全c轴取向四方相晶体结构,其表面具有原子尺度光滑性.采用角分辨X射线光电 子谱技术(ARXPS),研究了BaTiO3薄膜表面最顶层原子种类和排列状况.结果表 明,BaTiO3 关键词： 激光分子束外延 3薄膜')" href="#">氧化物BaTiO3薄膜 最顶层表面 角分辨X射线光电子谱}     

Er3+,Yb3+共掺杂SrTiO3超细粉末的可见上转换发光

钛酸锶(SrTiO₃)具有高介电常数、良好的绝缘性质、优良的物理化学稳定性和在可见光范围内的优异的透明度等优点,是一种重要的无机功能材料。近年来,Al³⁺,Ga³⁺等离子共掺杂的SrTiO₃:Pr³⁺做为一种优异的红色场发射显示(FED)荧光粉引起了人们的兴趣。另外,SrTiO₃具有相对较小的声子频率,因而它可以作为一种有利于上转换发光的基质材料。以NaCl为助熔剂制备了Er³⁺,Yb³⁺共掺杂的SrTiO₃超细粉末。在980nm激发下,样品发出很强的来自于Er³⁺离子的²H_11/2→⁴I_15/2,⁴S_3/2→⁴I_15/2(绿光)和⁴F_9/2→⁴I_15/2(红光)跃迁的上转换发光。Yb³⁺离子的共掺杂对Er³⁺离子的上转换发光起明显的增强作用。研究了上转换发光强度与稀土离子浓度以及激发光强度之间的依赖关系,表明在Er³⁺单掺杂和Er³⁺,Yb³⁺共掺杂的样品中,绿光和红光都是被双光子激发过程激发的。还对上转换发光的机理做了初步分析。     

Improved multiferroic properties of La-doped 0.6BiFeO3—0.4SrTiO3 solid solution ceramics

The 0.6（Bi1-xLax）FeO 3-0.4SrTiO 3（x = 0,0.1） multiferroic ceramics are prepared by a modified Pechini method to study the effect of substitution of SrTiO3 and La in BiFeO3.The X-ray diffraction patterns confirm the single phase characteristics of all the compositions each with a rhombohedral structure.The magnetic properties of the ceramics are significantly improved by a solid solution with SrTiO3 and substitution of La.The values of the dielectric constant ε r and loss tangent tan δ of all the samples decrease with increasing frequency and become constant at room temperature.The La-doped 0.6BiFeO3-0.4SrTiO3 ceramics exhibit improved dielectric and ferroelectric properties,with higher dielectric constant enhanced remnant polarization（Pr） and lower leakage current at room temperature.Compared with a anti-ferromagnetic BiFeO3 compound,the 0.6（Bi0.9La0.1）FeO3-0.4SrTiO3 sample shows the optimal ferromagnetism with remnant magnetization M r ～ 0.135 emμ/g and ferroelectricity with Pr ～ 5.94 μC/cm 2 at room temperature.     

应变增强Nb掺杂SrTiO3薄膜热电性能

高性能热电材料的发展有望帮助解决未来能源危机,且随着可穿戴器件的发展与应用,热电材料和器件除了要具备更高的热-电转化性能以外,还必须具有良好的柔性.将热电材料制成薄膜既可以为微型器件供电,也有潜力应用于柔性器件.本文使用脉冲激光沉积方法,在商用SrTiO₃ (STO)和La_0.3Sr_0.7Al_0.65Ta_0.35O₃ (LSAT)衬底上制备得到了不同厚度的高质量铌掺杂钛酸锶薄膜(Nb:STO),并对薄膜的表面形貌、结构以及热电性能进行表征与测试.结果显示,使用LSAT作为衬底可以对薄膜施加面内压应变,随着薄膜厚度的增大,应变逐渐释放并接近于块体Nb:STO.随着厚度的增大,薄膜的热电性能逐渐提升,在STO衬底上生长的208 nm厚样品的室温功率因子相比于52 nm样品提升了187%.此外, 144 nm厚度的Nb:STO/LSAT薄膜室温塞贝克系数达到了265.95 μV/K,这是由于衬底应变导致薄膜样品的能带变化.本工作表明通过应变工程调控铌掺杂钛酸锶薄...     

金属有机分解法制备的SrTiO3薄膜的光学特性

采用金属有机分解法（MOD）在石英衬底上沉积了SrTiO3薄膜。所制备的薄膜是晶格常数为a=b=c=3.90?的多晶结构。通过测量190—1100nm波段内的透射光谱，采用包络方法计算了薄膜的光学常数（折射率n和消光系数k）。结果表明，采用MOD方法制备的薄膜的折射率大于采用射频磁控溅射、溶胶—凝胶和化学气相沉积方法制备的薄膜的折射率；薄膜的折射率色散关系满足单振子模型，其中振子强度S0为0.88′1014m-2，振子能量E0为6.40eV；薄膜的禁带宽度为3.68eV。     

Structural and electrical properties of SrTiO3 thin films as insulator of metal-ferroelectric-insulator-semiconductor （MFIS） structures

SrTiO₃ (STO) thin films were deposited on p-Si(100) substrates at various substrate temperatures from 300℃ to 700℃ by radio frequency (RF) magnetron sputtering technique. Their structure and electrical properties were investigated. It was found that the transition from amorphous phase to polycrystalline phase occurred at the substrate temperatures 300--400℃. Their crystallinity became better when the substrate temperatures further increased. The dielectric and leakage current measurements were carried out by using the Si/STO/Pt metal--insulator--semiconductor (MIS) structures at room temperature. It was found that the fixed charge density decreased and both the interface trap density and the dielectric constant increased when the substrate temperatures were increased. The leakage current mechanisms for STO MIS structures with STO films prepared at 700℃ followed the space charge limited current (SCLC) under the low applied electric field and the Poole--Frenkel emission under the high one. In addition, the resistivity for films prepared at 700℃ was higher than 10¹¹\Omega \cdot cm under the voltage lower than 10V (corresponding to the electric field of 1.54\times 10³kV\cdotcm^-1). It suggested that the STO films prepared at 700℃ were suitable for acting as the insulator of metal--ferroelectric--insulator--semiconductor (MFIS) structures.     

The photoemission study of NdNiO3/NdGaO3 thin films, through the metal-insulator transition

The electronic structure of thin films NdNiO₃/NdGaO₃ with various thicknesses (from 17 nm to 150 nm), have been studied by photoemission spectroscopy at 300 K and 169 K. The XPS results are consistent with the literature ab initio calculations of the NdNiO₃ electronic structure. A noticeable variation attributed to the metal-insulator (MI) transition has been found only for the films with relatively high thickness (150 nm). Furthermore, the photoemission spectra and their temperature dependence have been discussed with regard to the results of dc electrical resistivity measurements which also exhibit large thickness dependence. Finally, these new results support a possible large hetero-epitaxial effect on the thinnest sample (17 nm) which could stress the NdNiO₃ structure and consequently makes its electronic structure nearly stabilized.     

Effects of sputtering pressure on the field emission properties of N-doped SrTiO3 thin films coated on Si tip arrays

The influence of sputtering pressure on the electron emission properties of Si tips coated with N-doped SrTiO₃ ultrathin films was investigated. X-ray diffraction studies revealed that the N-doped SrTiO₃ films deposited at different pressures remain the perovskite structure. However, the threshold electric field of electron emission decreased markedly when the sputtering pressure is increased, and reached a minimum value of 17.37 V/μm while deposited at 1.6 Pa. The decrease in the threshold field is attributed to the narrowed band gap and the lowered surface energy of SrTiO₃ thin films with nitrogen doped, as confirmed using spectroscopic ellipsometry and water contact angle measurement. Furthermore, it is revealed using XPS that such sputtering pressure dependence is accompanied with the change of nitrogen bonding state in the films, which changes from poorly screened γ-N₂ state to atomic β-N state when the sputtering pressure is increased. A mechanism of bonding and band-forming was proposed for the enhanced electron emission with nitrogen incorporation in the sputtered SrTiO₃ films.     

Unconventional photoluminescence effect of SrTiO3 thin film under UV-illumination

We find that PL intensity I(t) of SrTiO₃ thin film measured under UHV condition increases with UV-laser illumination over long time scale of ∼ 2 h. The intensity increase takes place at lower sample temperature as well, 200, 100 K, and 20 K. When O₂ and N₂ gas are introduced into the sample chamber the PL intensity decreases with the UV-illumination time, opposite to the UHV-case. We consider a quantitative thermal energy flow model of the laser-power and heat absorption by the sample, but find that temperature change of the sample is not large enough to account for the time dependent I(t). We propose photo-catalysis effect on STO surface as possible scenario of the PL intensity change.     

Morphology and growth modes of metal-oxides deposited on SrTiO3

Classical molecular dynamics simulations are used to examine the growth of SrO and TiO₂ thin films on SrTiO₃ (STO). In particular, the simulations consider the deposition of SrO and TiO₂ molecules at incident energies of 0.1, 0.5, and 1.0 eV/atom onto the (0 0 1) surface of STO. The role of surface termination layer (SrO vs. TiO₂) is analyzed. In the case of SrO deposition, smooth, ordered films are produced for all incident energies considered and for both surface terminations. By contrast, in the case of TiO₂ deposition, three-dimensional islands are formed under all conditions. These predictions are in good agreement with experimental data. Importantly, the simulations explain why these differing morphologies are produced for SrO and TiO₂ deposition.     

Growth and photoluminescence properties of inclined ZnO and ZnCoO thin films on SrTiO_3（110） substrates

ZnO thin film growth prefers different orientations on the etched and unetched SrTiO 3（STO）（110） substrates.Inclined ZnO and cobalt-doped ZnO（ZnCoO） thin films are grown on unetched STO（110） substrates using oxygen plasma assisted molecular beam epitaxy,with the c-axis 42 inclined from the normal STO（110） surface.The growth geometries are ZnCoO[100]//STO[110] and ZnCoO[111]//STO[001].The low temperature photoluminescence spectra of the inclined ZnO and ZnCoO films are dominated by D 0 X emissions associated with A 0 X emissions,and the characteristic emissions for the 2 E（2G）→ 4A2（4F） transition of Co 2＋ dopants and the relevant phonon-participated emissions are observed in the ZnCoO film,indicating the incorporation of Co 2＋ ions at the lattice positions of the Zn 2＋ ions.The c-axis inclined ZnCoO film shows ferromagnetic properties at room temperature.     

Study on Mn-doped SrTiO3 with first principle calculation

The defect formation energies and electronic structures of Mn doped strontium titanate have been studied using CRYSTAL-09 code. The defect formation energies for Mn_Sr and Mn_Ti, under different chemical potential conditions, have been obtained to determine the way Mn prefers to occupy in the Mn doped SrTiO₃ crystal. From the electronic structures of Mn doped SrTiO₃, it is shown that Mn_Sr cannot change the band gap of SrTiO₃. However, Mn_Ti can effectively reduce the band gap of SrTiO₃ and improve the photocatalysis.