Graphene on SiC(0001) and SiC(0001̅) surfaces grown via Ni-silicidation reactions

This paper presents the structure and electronic properties of graphene grown on 6H-SiC(0001) and SiC(0001?) surfaces via Ni-silicidation reactions at temperatures around 800 °C. Silicidation reactions take place at temperature higher than 400 °C for Ni(10 ML)/SiC and a single-phase θ-Ni₂Si(0001)-layer grows epitaxially on SiC(0001?) at 500 °C, whereas a mixed phase silicide-layer is formed on the SiC(0001) substrate. Annealing at 800 °C leads to growth of ordered graphite layers on both SiC(0001?) and SiC(0001) surfaces with an areal occupation ratio of ～ 65%, which surround the Ni-silicide islands. High-resolution ion scattering analysis reveals that single- and double-layer of graphite grow on the SiC(0001?) and SiC(0001), respectively. The dispersion curve of the π band for the double-layer graphite (DG) on the Si-face lies about 1 eV above that of the single-layer graphite (SG) on the C-face around the Γ-point. The work functions of the SG/SiC(0001?) and DG/SiC(0001) are derived to be 5.15 ± 0.05 and 4.25 ± 0.05 eV, respectively, which coincide well with the theoretical prediction based on the ab initio calculations. The present results indicate that the electronic states of graphene are influenced by the interaction with supports.     

Influence of defects in SiC （0001） on epitaxial graphene

Defects in silicon carbide(SiC) substrate are crucial to the properties of the epitaxial graphene(EG) grown on it. Here we report the effect of defects in SiC on the crystalline quality of EGs through comparative studies of the characteristics of the EGs grown on SiC(0001) substrates with different defect densities. It is found that EGs on high quality SiC possess regular steps on the surface of the SiC and there is no discernible D peak in its Raman spectrum. Conversely, the EG on the SiC with a high density of defects has a strong D peak, irregular stepped morphology and poor uniformity in graphene layer numbers. It is the defects in the SiC that are responsible for the irregular stepped morphology and lead to the small domain size in the EG.     

Raman Spectrum of Epitaxial Graphene on SiC （0001） by Pulsed Electron Irradiation

We report new Raman features of epitaxial graphene （EG） on Si-face 4H-SiC prepared by pulsed electron irradiation （PEI）. With increasing graphene layers, frequencies of G and 2D peaks show blue-shifts and approach those of bulk highly-oriented pyrolytic graphite. It is indicated that the EG is slightly tension strained and tends to be strain-free. Meanwhile, single Lorentzian line shapes are well fitted to the 2D peaks of EG on SiC（O001） and their full widths at half maximum decrease with the increasing graphene layers, which indicates that the multilayer EG on Si-face can also contain turbostratic stacking by our PEI route instead of only AB Bernal stacking by a traditional thermal annealing method. It is worth noting that the stacking style plays an important role on the charge carrier mobility. Therefore our findings will be a candidate for growing quality graphene with high carrier mobility both on the Si- and C-terminated SiC substrate. Mechanisms behind the features are studied and discussed.     

Temperature dependence of the thickness and morphology of epitaxial graphene grown on SiC （0001） wafers

Epitaxial graphene is synthesized by silicon sublimation from the Si-terminated 6H–SiC substrate. The effects of graphitization temperature on the thickness and surface morphology of epitaxial graphene are investigated. X-ray photoelectron spectroscopy spectra and atomic force microscopy images reveal that the epitaxial graphene thickness increases and the epitaxial graphene roughness decreases with the increase in graphitization temperature. This means that the thickness and roughness of epitaxial graphene films can be modulated by varying the graphitization temperature. In addition, the electrical properties of epitaxial graphene film are also investigated by Hall effect measurement.     

(0001)SiC衬底MgB_2超薄膜的制备和性质研究

利用混合物理化学气相沉积法(Hybrid physical-chemical vapor deposition简称为(HPCVD)在(0001)SiC衬底上制备了干净的MgB2超导超薄膜.在背景气体、压强、载气氢气流量以及B2H6的流量一定的情况下,改变沉积时间,制得一系列MgB2超薄膜样品。通过观察样品的表面形貌变化探究了MgB2超薄膜的生长过程.该系列超薄膜的生长遵循Volmer-Weber岛状生长模式且沿c轴外延生长.以20nm超薄膜作为例子,可知其表面连接性良好,超导转变温度Tc(0)≈38.5K,临界电流密度Jc≈0.82×107 A/cm2,表明了利用HPCVD在(0001)SiC衬底上制备的MgB2超薄膜有很好的性能.这预示其在超导电子器件上具有广阔的应用前景.     

Interaction of water with stepped Co(0001): how is it different from flat Co(0001)?

The adsorption and dissociation of water monomer and dimer on stepped Co(0001) surface were studied by means of first-principles calculations. Present results indicate that the adsorption strength of water is greatly enhanced by the presence of step, while the activity of water monomer dissociation does not exhibit a noticeable improvement. Nevertheless, water dimer partial dissociation on stepped Co(0001) is more active than on flat Co(0001), and the promotion of oxygen atom on O–H bond cleavage of H₂O is more prominent on stepped surface than on flat Co(0001). The findings reveal the importance of low coordinated surface atoms on metallic catalysts and the vital role of surface rippling on water dissociation. Together with previous reports, the activity of water dissociation on cobalt-based catalytic surfaces depends dominantly on O-containing species like oxygen atom, H₂O or hydroxyl.     

Passivation of carbon dimer defects in amorphous SiO_2/4H–SiC(0001) interface:A first-principles study

An amorphous SiO_2/4 H–Si C(0001) interface model with carbon dimer defects is established based on density functional theory of the first-principle plane wave pseudopotential method.The structures of carbon dimer defects after passivation by H_2 and NO molecules are established,and the interface states before and after passivation are calculated by the Heyd–Scuseria–Ernzerhof(HSE06) hybrid functional scheme.Calculation results indicate that H_2 can be adsorbed on the O_2–C = C–O_2 defect and the carbon–carbon double bond is converted into a single bond.However,H_2 cannot be adsorbed on the O_2–(C = C) –O_2 defect.The NO molecules can be bonded by N and C atoms to transform the carbon–carbon double bonds,thereby passivating the two defects.This study shows that the mechanism for the passivation of Si O_2/4 H–SiC(0001) interface carbon dimer defects is to convert the carbon–carbon double bonds into carbon dimers.Moreover,some intermediate structures that can be introduced into the interface state in the band gap should be avoided.     

Comparative study of adsorption characteristics of Cs on the GaN （0001） and GaN （0001） surfaces

The adsorption characteristics of Cs on GaN （0001） and GaN （0001） surfaces with a coverage from 1/4 to 1 monolayer have been investigated using the density functional theory with a plane-wave uttrasoft pseudopotential method based on first-principles calculations. The results show that the most stable position of the Cs adatom on the GaN （0001） surface is at the N-bridge site for 1/4 monolayer coverage. As the coverage of Cs atoms at the N-bridge site is increased, the adsorption energy reduces. As the Cs atoms achieve saturation, the adsorption is no longer stable when the coverage is 3/4 monolayer. The work function achieves its minimum value when the Cs adatom coverage is 2/4 monolayer, and then rises with Cs atomic coverage. The most stable position of Cs adatoms on the GaN （000i） surface is at H3 site for 1/4 monolayer coverage. As the Cs atomic coverage at H3 site is increased, the adsorption energy reduces, and the adsorption is still stable when the Cs adatom coverage is 1 monolayer. The work function reduces persistently, and does not rise with the increase of Cs coverage.     

Comparative study of adsorption characteristics of Cs on the GaN(0001) and GaN(000) surfaces

The adsorption characteristics of Cs on GaN(0001) and GaN(000) surfaces with a coverage from 1/4 to 1 monolayer have been investigated using the density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations.The results show that the most stable position of the Cs adatom on the GaN(0001) surface is at the N-bridge site for 1/4 monolayer coverage.As the coverage of Cs atoms at the N-bridge site is increased,the adsorption energy reduces.As the Cs atoms achieve saturation,the adsorption is no longer stable when the coverage is 3/4 monolayer.The work function achieves its minimum value when the Cs adatom coverage is 2/4 monolayer,and then rises with Cs atomic coverage.The most stable position of Cs adatoms on the GaN(000) surface is at H3 site for 1/4 monolayer coverage.As the Cs atomic coverage at H3 site is increased,the adsorption energy reduces,and the adsorption is still stable when the Cs adatom coverage is 1 monolayer.The work function reduces persistently,and does not rise with the increase of Cs coverage.     

Formation of graphene on Ru（0001） surface

We report on the formation of a graphene monolayer on a Ru(0001) surface by annealing the Ru(0001) crystal. The samples are characterized by scanning tunnelling microscopy (STM) and Auger electron spectroscopy (AES). STM images show that the Moir\'{e} pattern is caused by the graphene layer mismatched with the underlying Ru(0001) surface and has an $N\times N$ superlattice. It is further found that the graphene monolayer on a Ru(0001) surface is very stable at high temperatures. Our results provide a simple and convenient method to produce a graphene monolayer on the Ru(0001) surface, which is used as a template for fabricating functional nanostructures needed in future nano devices and catalysis.     

Photochemistry of methyl bromide on the α-Cr2O3(0001) surface

The photochemical properties of the Cr-terminated α-Cr₂O₃(0001) surface were explored using methyl bromide (CH₃Br) as a probe molecule. CH₃Br adsorbed and desorbed molecularly from the Cr-terminated α-Cr₂O₃(0001) surface without detectable thermal decomposition. Temperature programmed desorption (TPD) revealed a CH₃Br desorption state at 240 K for coverages up to 0.5 ML, followed by more weakly bound molecules desorbing at 175 K for coverages up to 1 ML. Multilayer exposures led to desorption at ~ 130 K. The CH₃Br sticking coefficient was unity at 105 K for coverages up to monolayer saturation, but decreased as the multilayer formed. In contrast, pre-oxidation of the surface (using an oxygen plasma source) led to capping of surface Cr³⁺ sites and near complete removal of CH₃Br TPD states above 150 K. The photochemistry of chemisorbed CH₃Br was explored on the Cr-terminated surface using post-irradiation TPD and photon stimulated desorption (PSD). Irradiation of adsorbed CH₃Br with broad band light from a Hg arc lamp resulted in both photodesorption and photodecomposition of the parent molecule at a combined cross section of ~ 10^? 22 cm². Photodissociation of the CH₃–Br bond was evidenced by both CH₃ detected in PSD and Br atoms left on the surface. Use of a 385 nm cut-off filter effectively shut down the photodissociation pathway but not the parent molecule photodesorption process. From these observations it is inferred that d-to-d transitions in α-Cr₂O₃, occurring at photon energies < 3 eV, do not significantly promote photodecomposition of adsorbed CH₃Br. It is unclear to what extent band-to-band versus direct CH₃Br photolysis play in CH₃–Br bond dissociation initiated by more energetic photons.     

DFT study of carbon monoxide adsorption on α-Al2O3(0001)

The adsorption of CO on α-Al₂O₃(0001) was studied using the DFT-GGA computational method and on α-Al₂O₃ powder experimentally by Infra red spectroscopy. The core and valence level regions of α-Al₂O₃(0001) single crystal surface were also studied experimentally. Ar ions sputtering of the surface results in a slight but reproducible decrease in the XPS O2p lines in the valence band regions due to preferential removal of surface (and near surface) O atoms. Core level XPS O1s and Al2p further confirmed oxygen depletion with an associated surface stoichiometry close to Al₂O_2.9. The adsorption energy of CO was computed and found equal to 0.52 eV for θ = 0.25, it decreased to 0.42 eV at θ = 1. The IR frequency of νCO was also computed and in all cases it was blue shifted with respect to gas phase CO. The shift, Δν, decreased with increasing coverage where it was found equal to 56 cm^? 1 for θ = 0.25 and decreased to 30 cm^? 1 for θ = 1. Structural analyses indicated that the change in the adsorption energy and the associated frequency shift is due to surface relaxation upon adsorption. Experimentally the adsorption of CO gave rise to one main IR peak at 2154 cm^? 1 at 0.3 Torr and above. Two far smaller peaks are also seen at lower pressures of 0.03–0.2 Torr at 2189 and 2178 cm^? 1. The isosteric heat of adsorption was computed for the IR band at 2154 cm^? 1 and was found equal to 0.2 eV which did not change with coverage in the investigated range up to θ = 0.6.     

Oxygen plasma activation of Cr(CO)6 on α-Fe2O3(0001)

The chemistry of Cr(CO)₆ on the Fe₃O₄(111) surface termination of α-Fe₂O₃(0001) was explored using temperature programmed desorption (TPD), Auger electron spectroscopy (AES), static secondary ion mass spectrometry (SSIMS) and low energy electron diffraction (LEED) both with and without activation from an oxygen plasma source. No thermal decomposition of Cr(CO)₆ was detected on the surface in the absence of O₂ plasma treatment, with first layer molecules desorbing in TPD at 215 K from a close-packed overlayer. The interaction of first layer Cr(CO)₆ with the Fe₃O₄(111)-termination was weak, desorbing only ～ 30 K above the leading edge of the multilayer state. Activation of multilayer coverages of Cr(CO)₆ with the O₂ plasma source at 100 K resulted in complete conversion of the outer Cr(CO)₆ layers, presumably to a disordered Cr oxide film, with Cr(CO)₆ molecules near the surface left unaffected. Absence of CO or CO₂ desorption states suggests that all carbonyl ligands are liberated for each Cr(CO)₆ molecule activated by the plasma. AES and SSIMS both show that O₂ plasma activation of Cr(CO)₆ results in a carbon-free surface (after desorption of unreacted Cr(CO)₆). LEED, however, shows that the Cr oxide film was disordered at 600 K and likely O-terminated based on subsequent water TPD. Attempts to order the film at temperatures above 650 K resulted in dissolution of Cr into the α-Fe₂O₃(0001) crystal based on SSIMS, an observation linked to the Fe₃O₄(111) termination of the surface and not to the properties of α-Cr₂O₃/α-Fe₂O₃ corundum interface. Nevertheless, this study shows that O₂ plasma activation of Cr(CO)₆ is an effective means of depositing Cr oxide films on surfaces without accompanying carbon contamination.     

GaN(0001)表面的电子结构研究

报道了纤锌矿WZ(wurtzite)GaN(0001)表面的电子结构研究.采用全势线性缀加平面波方法计算得到了GaN分波态密度,与以前实验结果一致.讨论了Ga3d对GaN电子结构的影响.利用同步辐射角分辨光电子能谱技术研究了价带电子结构.通过改变光子能量的垂直出射谱勾画沿ΓA方向的体能带结构,与计算得到的能带结构符合得较好.根据沿ΓK和ΓM方向的非垂直出射谱,确定了两个表面态的能带色散 关键词： GaN 角分辨光电发射 全势线性缀加平面波 电子结构     

Theoretical study of ZnO adsorption and bonding on Al_2O_3(0001) surface

Sapphire (α-Al2O3) and silicon (Si) are widely applied as the substrates of the highquality ZnO thin films prepared by pulse laser deposition (PLD) and molecule beamepitaxy (MBE) technology. The adhesion, diffusivity, and bonding of the particles on thesubstrates play a significant role in the forming and initial growing of nucleation for filmgrowth, and directly influence the quality of the entire thin films[1]. No sufficient studiesand experiments are available on the surface atomic str…     

Surface properties of clean and Au or Pd covered hematite (α-Fe(2)O(3)) (0001)

The structure and electronic properties of different terminations of the α-Fe(2)O(3)(0001) surface were studied with spin-polarized density functional theory (DFT) and the DFT + U method accounting for the effect of strong on-site Coulomb correlations. The results for lattice relaxation, electronic and magnetic properties are presented and discussed. Though the DFT and DFT + U methods provide qualitatively very similar surface geometries they differ very much in the prediction of the electronic and magnetic properties, and the surface energetics of the clean α-Fe(2)O(3)(0001). The most stable single iron terminated (0001) surface and the oxygen-rich termination were chosen to study Au and Pd atom adsorption. The results show that both Au and Pd bind strongly to hematite surfaces and induce large changes in their geometry. The DFT + U bonding is weaker by 0.3-0.6 eV than DFT on the iron terminated surface and about 2 eV stronger on the oxygen terminated one. The binding is stronger for Pd than Au and for both adsorbates is distinctly stronger at the oxygen than at the iron terminated surface. On the iron terminated surface the adsorption binding energy per adatom increases both with Au and Pd coverage, whereas for the oxygen terminated one the opposite trend is observed.     

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.     

Studies of 6H–SiC devices

Silicon carbide (SiC) is recently receiving increased attention due to its unique electrical and thermal properties. It has been regarded as the most appropriate semiconductor material for high power, high frequency, high temperature, and radiation hard microelectronic devices. The fabrication processes and characterization of basic device on 6H–SiC were systematically studied. The main works are summarized as follows:The homoepitaxial growth on the commercially available single-crystal 6H–SiC wafers was performed in a modified gas source molecular beam epitaxy system. The mesa structured p⁺n junction diodes on the material were fabricated and characterized. The diodes showed a high breakdown voltage of 800 V at room temperature. They operated with good rectification characteristics from room temperature to 673 K.Using thermal evaporation, Ti/6H–SiC Schottky barrier diodes were fabricated. They showed good rectification characteristics from room temperature to 473 K. Using neon implantation to form the edge termination, the breakdown voltage was improved to be 800 V.n-Type 6H–SiC MOS capacitors were fabricated and characterized. Under the same growing conditions, the quality of poly-silicon gate capacitors was better than Al. In addition, SiC MOS capacitors had good tolerance to γ rays.