Dissociative adsorption of hydrogen on the ZrB2(0001) surface

We have studied the dissociation of H₂ on the ZrB₂(0001) surface using density functional theory and reflection absorption infrared spectroscopy (RAIRS). Our results show that H₂ readily dissociates on the Zr-terminated (0001) surface up to a H coverage of 1/2 ML. Furthermore, we show that H is very mobile on the surface and that it desorbs between 545 and 625 K. The calculated vibrational frequencies for the adsorbed H are in excellent agreement with our RAIRS measurements and with previously reported high resolution electron energy loss spectra.     

First-principles study on the tensile strength and fracture of the Al-terminated stoichiometric α-Al2O3(0001)/Cu(111) interface

The first-principles tensile tests have been applied to the Al-terminated stoichiometric α-Al₂O₃(0001)/Cu(111) interface by using the ab initio pseudo-potential method based on the density-functional theory. Firstly, the Cu/Al and Cu/Cu interlayers have been examined by the rigid-type tensile test. The interlayer potential curves derived from the first-principles calculations are well fitted by the universal binding-energy relation (UBER) curves. The Cu–Al adhesion is weaker than the back Cu–Cu adhesion. Secondly, the relaxed-type tensile test has revealed the tensile strength and features of interfacial fracture. The ideal tensile strength is about 10?GPa, and the local Young's modulus is about 40?GPa, which means that the Cu/Al interface is quite weak and soft compared with the bulk regions and the O-terminated interface. The failure is initiated from the charge depletion region near the interfacial O atoms when the interlayer stretching exceeds about 30%, and the behaviour of electrons and ions indicates no strong Cu–O bond compared with substantial Cu–Al interactions. The present ab initio data are useful for the construction of effective interatomic potentials at the interface.     

Oxygen adsorption on the LaB6(100), (110) and (111) surfaces

Oxygen adsorption on the LaB₆(100), (110) and (111) clean surfaces has been studied by means of UPS, XPS and LEED. The results on oxygen adsorption will be discussed on the basis of the structurs and the electronic states on the LaB₆(100), (110) and (111) clean surfaces. The surface states on LaB₆(110) disappear at the oxygen exposure of 0.4 L where a c(2 × 2) LEED pattern disappears and a (1 × 1) LEED pattern appears. The work function on LaB₆(110) is increased to ～3.8 eV by an oxygen exposure of ～2 L. The surface states on LaB₆(111) disappear at an oxygen exposure of ～2 L where the work function has a maximum value of ～4.4 eV. Oxygen is adsorbed on the surface boron atoms of LaB₆(111) until an exposure of ～2 L. Above this exposure, oxygen is adsorbed on another site to lower the work function from ～4.4 to ～3.8 eV until an oxygen exposure of ～100L. The initial sticking coefficient on LaB₆(110) has the highest value of ～1 among the (100), (110) and (111) surfaces. The (100) surface is most stable to oxygen among these surfaces. It is suggested that the dangling bonds of boron atoms play an important role in oxygen adsorption on the LaB₆ surfaces.     

First-principles study of the adhesive and mechanical properties of the O-terminated α-Al2O3(0001)/Cu(111) interfaces

Adhesive and mechanical properties of the O-terminated (O-rich) α-Al₂O₃(0001)/Cu(111) interface have been examined by the first-principles pseudopotential method. Strong Cu–O covalent and ionic interactions exist, such as Cu3d–O2p hybridization and substantial electron transfer from Cu to O, which result in larger adhesive energy, greater tensile strength and larger interfacial Young's moduli than the Al-terminated (stoichiometric) interface with electrostatic–image and Cu–Al hybridization interactions. Substantial effects of interfacial Cu–O coordination are also present. Changes in the interface electronic structure for cleavage have been examined. Cu–O interlayer potential curves have been analyzed using the universal binding energy relation and compared with Cu–Al and Cu–Cu curves, which is valuable for the development of effective interatomic potentials in large-scale simulations.     

压力下应变异质结中施主杂质态的Stark效应

对应变GaN/Al_xGa_1-xN异质结系统,考虑理想界面突变势垒,引入简化相干势近似,采用变分法讨论了流体静压力下外界电场对束缚于界面附近的浅杂质态结合能的影响.对GaN为衬底的闪锌矿应变异质结,分别计算了(001)和(111)取向时杂质态的结合能随压力、杂质位置、电场强度以及组分的变化关系.结果表明,杂质态结合能随流体静压力呈近线性变化.电场对杂质态的Stark效应则随杂质位置不同而呈现谱线蓝、红移动.此外,还讨论了在不同压力情况下,Al组分对杂质结合能的影响.当杂质处于GaN材料中且距界面较远时,Al组分的增加使电子的二维特性增强,从而使结合能增大,且压力加剧增幅的增加;当杂质处于Al_xGa_1-xN材料中,Al组分的增加削弱了杂质与电子间的库仑相互作用,故而结合能降低. 关键词： xGa_1-xN异质结')" href="#">GaN/Al_xGa_1-xN异质结 杂质态 压力 Stark效应     

α-Al2O3(0001)基片表面结构与能量研究

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     

La1－xSrxMnO3/TiO2 (x=0.2, 0.15, 0.04)异质pn结的整流特性

采用磁控溅射法制备的La_1-xSr_xMnO₃ (LSMO)/TiO₂异质pn结表现出很好的整流特性.室温电流电压特性曲线显示随着Sr掺杂的增加，扩散电压增大，这可能由于Sr掺杂的增加导致载流子浓度增大所致.电流电压变温特性曲线显示随着测量温度的降低，扩散电压增大，这可能由于随着测量温度的变化导致界面电子结构的变化所致.值得提出的，异质pn结电阻随温度变化曲线表现出单层LSMO的金属绝缘相变特性，并且在低测量温度时表现出随着测量温度的降低结电阻增大，这可能是由于宽带隙的TiO₂的引入导致. 关键词： 异质结 整流特性 庞磁阻     

Electronic transport properties of graphene/Al2O3 (0001) interface

The electronic structure and transport properties of a single layer of graphene (Gr) on α-Al₂O₃ surface are studied using the density functional theory (DFT). We present three models that take into account the atom at the termination of the alumina surface: a) Al atoms, with the center of the Gr hexagon directly over an Al atom; b) Al atoms, with a carbon directly positioned above an Al atom; c) oxygen atoms. Two processes of geometric optimization were used: (i) All the atoms of the supercell were allowed to move in accordance with the BFGS quasi-Newton algorithm; (ii) The atoms of the three topmost layers of the α-Al₂O₃ (0001) slab, including the C atoms, were allowed to move, whereas the atoms of the remaining layers were frozen in their respective atomic bulk positions. The first two models preserve qualitatively the electronic structure of the pristine Gr using the geometric optimization process (i) whereas, in the third model this structure was lost due to a significant charge transfer between the carbon and oxygen atoms irrespective of the optimization procedure. However, models (a) and (b) with the optimization (ii) reveal a p-type semiconducting behavior.     

Alloy disorder scattering limited mobility of two-dimensional electron gas in the quaternary AlInGaN/GaN heterojunctions

Nitride heterojunction field effect transistors (HFETs) with quaternary AlInGaN barrier layers have achieved remarkable successes in recent years based on highly improved mobility of the two-dimensional electron gases (2DEGs) and greatly changed AlInGaN compositions. To investigate the influence of the AlInGaN composition on the 2DEG mobility, the quaternary alloy disorder (ADO) scattering to 2DEGs in AlInGaN/GaN heterojunctions is modeled using virtual crystal approximation. The calculated mobility as a function of AlInGaN alloy composition is shown to be a triangular-scarf-like curved surface for both cases of fixed thickness of AlInGaN layer and fixed 2DEG density. Though the two mobility surfaces are quite different in shape, both of them manifest the smooth transition of the strength of ADO scattering from quaternary AlInGaN to ternary AlGaN or AlInN. Some useful principles to estimate the mobility change with the Al(In,Ga)N composition in Al(In,Ga)N/GaN heterojunctions with a fixed 2DEG density are given. The comparison between some highest Hall mobility data reported for Al_xGa_1−xN/GaN heterojunctions (x=0.06~0.2) at very low temperature (0.3~13 K) and the calculated 2DEG mobility considering ADO scattering and interface roughness scattering verifies the influence of ADO scattering. Moreover, the room temperature Hall mobility data of Al(In,Ga)N/AlN/GaN heterojunctions with ADO scattering eliminated are summarized from literatures. The data show continuous dependence on Hall electron density but independence of the Al(In,Ga)N composition, which also supports our theoretical results. The feasibility of quaternary AlInGaN barrier layer in high conductivity nitride HFET structures is demonstrated.     

Fabrication of transparent p-n junction composed of heteroepitaxially grown p-Li<Subscript>0.15</Subscript>Ni<Subscript>0.85</Subscript>O and n-ZnO films for UV-detector applications

Thin films of high-quality p-type Li_0.15Ni_0.85O (LNO) and n-type ZnO were heteroepitaxially grown on MgO(111) substrate by pulsed laser deposition technique to form transparent wide bandgap heterojunctions. The epitaxial nature of this p-LNO/n-ZnO/MgO heterojunction was confirmed to be (111)LNO||(0001)ZnO||(111)MgO (out-of-plane) and (002)LNO||(1002)ZnO||(002)MgO (in-plane) by X-ray diffraction. Optical transmittance spectrum and I–V characteristics were obtained at room temperature. The heterojunction exhibits reasonable optical transmittance of 50–60% on average in the whole infrared and visible region, and highly asymmetric electrical rectification with a turn-on voltage of about 1.0 V and a small leakage current. The highest photoresponsivity for a wavelength of 350 nm is 3.4×10³ V/W when the junction is irradiated under 5 μW UV illumination. The spectral response peak is obtained in the UV region and a reasonable large responsivity is shown for this p-LNO/n-ZnO/MgO heterojunction, which suggests the possibility of an inexpensive transparent oxide UV detector in a wide variety of electronics applications. PACS 68.55.Jk; 81.05.Dz; 81.15.Fg     

Scanning tunneling microscopy observation of ultrathin epitaxial CoSi<Subscript>2</Subscript>(111) films grown at a high temperature

Scanning tunneling microscopy (STM) is used to study the basic laws of growth of ultrathin epitaxial CoSi₂(111) films with Co coverages up to 4 ML formed upon sequential deposition of Co and Si atoms taken in a stoichiometric ratio onto the Co–Si(111) surface at room temperature and subsequent annealing at 600–700°C. When the coverage of Co atoms is lower than ~2.7 ML, flat CoSi₂ islands up to ~3 nm high with surface structure 2 × 2 or 1 × 1 grow. It is shown that continuous epitaxial CoSi₂ films containing 3–4 triple Si–Co–Si layers grow provided precise control of deposition. CoSi₂ films can contain inclusions of the local regions with (2 × 1)Si reconstruction. At a temperature above 700°C, a multilevel CoSi₂ film with pinholes grows because of vertical growth caused by the difference between the free energies of the CoSi₂(111) and Si(111) surfaces. According to theoretical calculations, structures of A or B type with a coordination number of 8 of Co atoms are most favorable for the CoSi₂(111)2 × 2 interface.     

First-principles study of the α-Al2O3(0001)/Cu(111) interface

Adhesive energetics and interfacial electronic structures have been computed from first principles for the Cu/Al₂O₃ interface. Recent transmission electron microscopy results of Cu grown by molecular beam epitaxy on Al₂O₃(0001) were helpful in modelling the interfacial atomic structure. We found that Al₂O₃(0001) relaxation effects can lower the work of adhesion W _ad by over a factor of 3. Our computed W _ad value is in reasonably good agreement with experiment, being somewhat larger, as expected from our assumption of a coherent interface. One might begin to understand this metal/ceramic adhesion as a competition between Cu and Al for oxide formation, which is easily won by Al. However this simple picture is complicated by several indications of a significant metallic/covalent component to the Cu/Al₂O₃ adhesive bond.     

Fe3O4(111) termination of α-Fe2O3(0001)

Scanning tunnelling microscopy (STM) has been used to investigate the structure formed on an α-Fe₂O₃(0001) substrate after argon ion bombardment and annealing in 1 × 10⁻⁶ mbar of O₂ at 1000 K. The STM images recorded at positive sample bias reveal an hexagonal array, with a distance between (Fe) atoms of 6.0 ± 0.1 rA and steps in multiples of 4.8 Å. These results are consistent with formation of an Fe₃O₄(111) epitaxial layer terminating in a monolayer of Fe atoms.     

Type B epitaxy of Ge on CaF2(111) surface

It was known experimentally that type B orientation, which is rotated 180° about the [111] axis, dominated the heteroepitaxial growth of Ge(111) on a CaF₂(111) substrate at an elevated temperature. We performed first principles calculations using density functional theory to determine the energetics of the Ge(111)/CaF₂(111) interface and found that the type B orientation of the Ge film is most likely a result of a direct bonding between Ge atoms and Ca²⁺ at the CaF₂ surface with the top F^? layer depleted. Our theoretical prediction is supported by our X-ray diffraction experiments on {111} < 121> biaxially textured Ge/CaF₂ samples.     

Nanoparticle dispersion effect of laser-surface melting in ZrB<Subscript>2p</Subscript>/6061Al composites

Zirconium diboride (ZrB_2p, 15 vol%)/6061 aluminum (Al) composites were fabricated via in situ reaction. The existence, morphologies, and dispersion degree of the in situ ZrB₂ particles with size from tens to hundreds of nanometers were studied by X-ray diffractometry, energy-dispersive X-ray spectroscopy, field-emission scanning electron microscopy, and high-resolution transmission electron microscopy. As the particle-settlement effect becomes dominant during the composite fabrication process, ZrB₂ nanoparticles agglomerate to a certain extent in some areas of the as-cast composites. A laser-surface melting (LSM) strategy was applied to disperse agglomerated ZrB₂ nanoparticles in as-cast composites, and the ZrB₂ nanoparticle dispersion is affected visibly by LSM. After LSM, nanoparticles tend to distribute along the grain boundary. Particle clusters were dispersed in an explosive orientation and the particle diffusion distance varied in terms of its radius and melt-viscosity vicinity. High-resolution transmission electron microscopy showed the existence of a subgrain structure near the ZrB₂–Al interface after LSM. This may increase the yield strength when a dislocation tangle forms.     

Ab-initio investigation of Ni(Fe)/ZrO2(0 0 1) and Ni-Fe/ZrO2(0 0 1) interfaces

The atomic and electronic structures of Me/ZrO₂(0 0 1) interfaces, where Me is Ni, Fe or a Ni-Fe alloy, are investigated by the plane wave pseudopotential method within density-functional theory. The work of separation of metal films from oxide substrate for the O- and Zr-terminated Me/ZrO₂(0 0 1) interfaces is calculated. High adhesion at both Me/(ZrO₂)_O and Me/(ZrO₂)_Zr interfaces is found. The effect of oxygen vacancies on the adhesion at the metal-ceramic interfaces is also investigated. It is shown that Ni(Fe)-O interaction at the O-terminated interface weakens in the presence of interfacial oxygen vacancies. At interfaces with Ni-Fe alloys the adhesion depends strongly on the composition of the interfacial layers and their magnetic properties.     

Pd与CeO2(111)面的相互作用的第一性原理研究

采用基于广义梯度近似的投影缀加平面波(projector augmented wave) 赝势和具有三维周期性边界条件的超晶胞模型，用第一性原理计算方法，计算并分析了Pd在CeO₂(111)面上不同覆盖度时的吸附能，价键结构和局域电子结构. 考虑了单层Pd和1/4单层Pd两种覆盖度吸附的情况. 结果表明：1)在单层吸附时，Pd的最佳吸附位置是O的顶位偏向Ce的桥位；在1/4单层吸附时，Pd最易在O的桥位偏向次层O的顶位吸附.2) 单层覆盖度吸附时，吸附原子Pd之间的作用较强；1/4单 关键词： 三元催化剂 Pd 2')" href="#">CeO₂ 吸附 密度泛函理论     

Structure of the Rh2O3(0001) surface

We have studied the (0001) surface termination of Rh₂O₃ on a Rh(111) single crystal using a combination of high resolution core level spectroscopy, low energy electron diffraction, scanning tunneling microscopy and density functional theory. By exposing the Rh(111) to atomic oxygen we are able to grow Rh₂O₃ layers exposing the (0001) surface. The experiments support the theoretical predictions stating that the surface is terminated with an O–Rh–O trilayer yielding a RhO₂ termination instead of a bulk Rh₂O₃ termination. The structural details as found by the DFT calculations are presented and reasons for the previously observed strong differences in catalytic activity between the structurally similar RhO₂ surface oxide, and the Rh₂O₃(0001) surface are discussed.     

The properties of boron carbide/silicon heterojunction diodes fabricated by Plasma-Enhanced Chemical Vapor Deposition

p-n heterojunction diodes have been fabricated from boron carbide (B_1–x C _x ) and n-type Si(111). Boron carbide thin films were deposited on Si(111) using Plasma-Enhanced Chemical Vapor Deposition (PECVD) from nido-pentaborane (B₅H₉) and methane (CH₄). Composition of boron carbide thin films was controlled by changing the relative partial pressure ratio between nido-pentaborane and methane. The properties of the diodes were strongly affected by the composition and thickness of boron carbide layer and operation temperatures. Boron carbide/silicon heterojunction diodes show rectifying properties at temperatures below 300° C. The temperature dependence of reverse current is strongly dependent upon the energy of the band gap of the boron carbide films.     

The interaction between vapor-deposited Al atoms and methylester-terminated self-assembled monolayers studied by time-of-flight secondary ion mass spectrometry,X-ray photoelectron spectroscopy and infrared reflectance spectroscopy

The deposition of 2 Å of Al metal onto a monolayer of methylester-terminated alkanethiolate (HS(CH₂)₁₅CO₂CH₃) self-assembled on polycrystalline Au(111) was studied using time-of-flight secondary ion mass spectrometry (ToF-SIMS), X-ray photoelectron spectroscopy (XPS) and infrared reflectance spectroscopy (IRS). The deposited Al was found to be highly reactive with the oxygen atoms in the self-assembled monolayer terminal functional group. No reactivity between Al and the methylene backbone of the monolayer was observed, nor was any Al observed at the monolayer/Au interface. However, the deposition of Al does induce some chain disordering.