Ar adsorptions on Al （111） and Ir （111） surfaces： a first-principles study

We investigate the adsorptions of Ar on Al (111) and Ir (111) surfaces at the four high symmetry sites,i.e.,top,bridge,fcc-and hcp-hollow sites at the coverage of 0.25 monolayer (ML) using the density functional theory within the generalized gradient approximation of Perdew,Burke and Ernzerhof functions.The geometric structures,the binding energies,the electronic properties of argon atoms adsorbed on Al (111) and Ir (111) surfaces,the difference in electron density between on the Al (111) surface and on the Ir (111) surface and the total density of states are calculated.Our studies indicate that the most stable adsorption site of Ar on the Al (111) surface is found to be the fcc-hollow site for the (2 × 2) structure.The corresponding binding energy of an argon atom at this site is 0.538 eV/Ar atom at a coverage of 0.25 ML.For the Ar adsorption on Ir (111) surface at the same coverage,the most favourable site is the hcp-hollow site,with a corresponding binding energy of 0.493 eV.The total density of states (TDOS) is analysed for Ar adsorption on Al (111) surface and it is concluded that the adsorption behaviour is dominated by the interaction between 3s,3p orbits of Ar atom and the 3p orbit of the base Al metal and the formation of sp hybrid orbital.For Ar adsorption on Ir (111) surface,the conclusion is that the main interaction in the process of Ar adsorption on Ir (111) surface comes from the 3s and 3p orbits of argon atom and 5d orbit of Ir atom.     

INTERFACE FORMATION OF Ge/ZnSe(100) AND Ge/ZnS(111) HETEROJUNCTIONS STUDIED BY SYNCHROTRON RADIATION PHOTOEMISSION

The microscopic evolution of interface formation between Ge and Ⅱ-Ⅵ compounds such as ZnSe and ZnS single crystals has been studied by synchrotron radiation photoemission spectroscopy and low energy electron diffraction. Core level intensity measurements from the substrate as well as from the overlayer show a nearly ideal two-dimensional growth mode for the deposition of Ge on ZnSe(100) surface. How-ever, there is a certain deviation from the ideal two-dimensional mode in the case of Ge/ZnS(111) due to the diffusion of substrate atoms into Ge overlayer. Surface semi-tire core level spectra indicate that the reaction of Ge with S atoms at Ge/ZnS(111) interfaces is much stronger than that of Ge with Se atoms at Ge/ZnSe(100) interfaces.     

A shortcut for determining growth mode

Thin and thick films of iron phthalocyanine （FePc） molecules are deposited on a Ag （110） surface. The nature of the FePc growth and the interaction with the substrate have been studied by X-ray photoelectron spectroscopy （XPS）. All of the core level spectra exhibit rigid shifts towards lower binding energies following the deposition of the organic films, each by a different magnitude. A greater change and a larger shift in the Fe2p level as compared to Cls core level reveals that the adsorbate interacts with the substrate mainly via the Fe atom, located at the center of the molecule. An increase/decrease in the intensity of C1 s/Ag3d level is found to be exponentially linked to the overlayer molecular coverage. Finally, the so- called growth/decay curve indicates that FePc thin films initially develop following the FM growth mode and then transform to SK mode, resulting in 3D island aggregation.     

Structural and electronic properties of atomic oxygen adsorption on Cu(111) surface:A first-principles investigation

By using the first-principles calculations,we have systematically investigated the adsorption of atomic oxygen on Cu(111) surface for a wide range of coverages Θ(from 0.11 to 1.00 ML) and adsorption sites.We found that the fcc-hollow site is the most stable site for oxygen adsorption.The adsorption energy decreases with increasing oxygen coverage due to the increasing repulsive interaction in the overlayer O adatoms.Except for coverage of 1.00 ML,the oxygen-induced lateral relaxations and bucklings are found in the outermost three Cu layers,and the hillock-like as well as ridge-like bucklings are also found for Θ=0.25 ML and Θ=0.75 ML as well as Θ=0.50 ML,respectively.With an increasing oxygen coverage,the work function increases and the surface dipole moment decreases.Electron transfer from the first layer Cu atoms to O adatoms indicates the O-Cu bond having some degree of ionic character,while the hybridization between O 2p and Cu 3d orbitals implies that it also has some degree of covalence character.Moreover,with the increasing oxygen coverage,more Cu 3d and O 2p states are empty thus weakening the binding of O/Cu(111) system,but increase in the PDOS at the Fermi level.This implies an enhancement in the metallic character of the O/Cu(111) system.     

Calculation of the surface energy of fcc metals with modified embedded-atom method

The surface energies for 38 surfaces of fcc metals Cu, Ag, Au, Ni, Pd, Pt, A1, Pb, Rh and Ir have been calculated by using the modified embedded-atom method. The results show that, for Cu, Ag, Ni, A1, Pb and Ir, the average values of the surface energies are very close to the polycrystalline experimental data. For all fcc metals, as predicted, the close-packed (111) surface has the lowest surface energy. The surface energies for the other surfaces increase linearly with increasing angle between the surfaces (hkl) and (111). This can be used to estimate the relative values of the surface energy.     

Mn overlayers on PbTe（111）： Substitutional adsorption and interface formation

The formation of the Mn/Pb Te（111） interface is investigated by photoemission spectrum. The core level behavior of Mn 2p is consistent with Mn substitutional adsorption during the initial Mn deposition, forming a（√3 ×√3）R30？-Pb0.67Mn0.33 Te phase of the second layer. Further deposition of Mn can cause metallic Mn islands to cover the substitutional substrate. Ultraviolet photoemission measurements show that the Fermi level is shifted into the conduction band, indicating Ohmic contact formation at the Mn/Pb Te（111） interface. The valence band maximum associated with the Pb0.67Mn0.33 Te layer is located at 1.27 e V below the Fermi level, and a schematic electronic structure of the Mn/Pb Te（111）interface is given. The work function of the substituted substrate with Pb-covered Mn islands is determined to be 4.16 e V,in comparison with 4.35 e V for the Pb-covered substituted substrate and 3.95 e V for the pristine Pb Te（111） surface.     

SURFACE PLASMON OF Ag CLUSTERS ON ALUMINA FILMS

The deposition of silver on an ordered alumina film prepared on Re(0001) surface has been studied by Auger electron spectroscopy (AES), low energy electron diffraction (LEED) and high resolution electron energy loss spectroscopy (HREELS). The results show that Ag grows initially as clusters at 90K and 300K. A red shift of the Ag surface plasmon as a function of decreasing coverage is observed, which is related to the cluster size effect. A surface plasmon characteristic of metallic Ag appears at coverages higher than 2.8 monolayer equivalent.     

First principles calculations of relationship between the Cu surface states and relaxations

In this paper the relationship between the surface relaxations and the electron density distributions of surface states of Cu(100), Cu(110), and Cu(111) surfaces is obtained by first-principles calculations. The calculations indicate that relaxations mainly occur in the layers at which the surface states electrons are localized, and the magnitudes of the multilayer relaxations correspond to the difference of electron density of surface states between adjacent layers. The larger the interlayer relaxation is, the larger the difference of electron density of surface states between two layers is.     

Photoelectric characteristics of silicon P–N junction with nanopillar texture:Analysis of X-ray photoelectron spectroscopy

Silicon nanopillars are fabricated by inductively coupled plasma(ICP) dry etching with the cesium chloride(CsCl)islands as masks originally from self-assembly. Wafers with nanopillar texture or planar surface are subjected to phosphorus(P) diffusion by liquid dopant source(POCl3) at 870℃ to form P–N junctions with a depth of 300 nm. The X-ray photoelectron spectroscopy(XPS) is used to measure the Si 2p core levels of P–N junction wafer with nanopillar texture and planar surface. With a visible light excitation, the P–N junction produces a new electric potential for photoelectric characteristic, which causes the Si 2p core level to have a energy shift compared with the spectrum without the visible light.The energy shift of the Si 2p core level is-0.27 eV for the planar P–N junction and-0.18 eV for the nanopillar one. The difference in Si 2p energy shift is due to more space lattice defects and chemical bond breaks for nanopillar compared with the planar one.     

Screening influence on the Stark effect of impurity states in strained wurtzite GaN/AlxGa1-xN heterojunctions under pressure

The screening effect of the random-phase-approximation on the states of shallow donor impurities in free strained wurtzite GaN/Al x Ga 1 x N heterojunctions under hydrostatic pressure and an external electric field is investigated by using a variational method and a simplified coherent potential approximation.The variations of Stark energy shift with electric field,impurity position,Al component and areal electron density are discussed.Our results show that the screening dramatically reduces both the blue and red shifts as well as the binding energies of impurity states.For a given impurity position,the change in binding energy is more sensitive to the increase in hydrostatic pressure in the presence of the screening effect than that in the absence of the screening effect.The weakening of the blue and red shifts,induced by the screening effect,strengthens gradually with the increase of electric field.Furthermore,the screening effect weakens the mixture crystal effect,thereby influencing the Stark effect.The screening effect strengthens the influence of energy band bending on binding energy due to the areal electron density.     

Temperature-dependent photoluminescence on organic-inorganic metal halide perovskite CH_3NH_3PbI_(3-x)Cl_x prepared on ZnO/FTO substrates using a two-step method

Temperature-dependent photoluminescence characteristics of organic-inorganic halide perovskite CH_3NH_3Pb I_(3-x)Cl_x films prepared using a two-step method on ZnO/FTO substrates were investigated. Surface morphology and absorption characteristics of the films were also studied. Scanning electron microscopy revealed large crystals and substrate coverage. The orthorhombic-to-tetragonal phase transition temperature was~140 K. The films' exciton binding energy was 77.6 ± 10.9 meV and the energy of optical phonons was 38.8 ± 2.5 meV. These results suggest that perovskite CH_3NH_3Pb I_(3-x)Cl_x films have excellent optoelectronic characteristics which further suggests their potential usage in perovskitebased optoelectronic devices.     

Effect of substrate temperature on microstructure and optical properties of single-phased Ag20 film deposited by using radio-frequency reactive magnetron sputtering method

Using a radio-frequency reactive magnetron sputtering technique, a series of the single-phased Ag20 films are deposited in a mixture of oxygen and argon gas with a flow ratio of 2：3 by changing substrate temperature （Ts）. Effects of the Ts on the microstructure and optical properties of the films are investigated by using X-ray diffractometry, scanning electron microscopy and spectrophotometry. The single-phased Ag20 films deposited at values of Ts below 200℃ are （111） preferentially oriented, which may be due to the smallest free energy of the （111） crystalline face. The film crystallization becomes poor as the value of Ts increases from 100℃ to 225℃. In particular, the Ag20 film deposited at Ts=225℃ loses the （111） preferential orientation. Correspondingly, the film surface morphology obviously evolves from a uniform and compact surface structure to a loose and gullied surface structure. With the increase of Ts value, the transmissivity and the reflectivity of the films in the transparent region are gradually reduced, while the absorptivity gradually increases, which may be attributed to an evolution of the crystalline structure and the surface morphology of the films.     

ELECTRONIC STRUCTURE STUDIES OF THE C60 FILM CONDENSED ON 2H-MoS2(0001) SURFACE

The electronic structure and vibrational spectrum of the C₆₀ film condensed on a 2H- MoS₂(0001) surface have been investigated by X-ray photoelectron spectroscopy (XPS), ul-traviolet photoelectron spectroscopy (UPS), Auger electron spectroscopy (AES) and infrared high-resolution electron-energy-loss spectroscopy (HREELS). AES analysis showed that at low energy side of the main transition, C₆₀ contains a total of three peaks just like that of graphite. However, the energy position of the KLL main Auger transition of C₆₀ looks like that of diamond, indicating that the hybridization of the carbon atoms in C₆₀ is not strictly in sp²- bonded state but that the curvature of the molecular surface introduces some sp²pz- bonded character into the molecular orbitals. XPS showed that the C 1s binding energy in C₆₀ was 285.0eV, and its main line was very symmetric and offered no indication of more than a single carbon species. In UPS measurement the valence band spectrum of C₆₀ within 10eV below the Fermi level (E_F) shows a very distinct five-band structure that character-izes the electronic structure of the C₆₀ molecule. HREEL results showed that the spectrum obtained from the C₆₀ film has very rich vibrational structure. At least, four distinct main loss peaks can be identified below 200 meV. The most intense loss was recorded at 66 meV, and relatively less intense losses were recorded at 95, 164 and 197meV at a primary energy of electron beam E_P = 2.0eV. The other energy-loss peaks at 46, 136, 157 and 186meV in HREEL spectrum are rather weak. These results have been compared to infrared spectrum data of the crystalline solid C₆₀ taken from recent literatures.     

Preparation and Microstructure of Tantalum Nitride Thin Film by Cathodic Arc Deposition

Tantalum nitride （TAN） thin films are achieved on Si（111） and SS317L substrates by cathodic vacuum arc technique, which is rarely reported in the literature. The crystal structure, composition and surface morphology of the films are characterized by x-ray diffraction （XRD）, x-ray photoelectron spectroscopy （XPS）, auger electron spectroscopy, and atomic force microscopy, respectively. The influence of substrate negative bias on crystal structure, composition, surface morphology of the TaN films is systematically studied. At the substrate bias of 0 V and -50 V, the amorphous TaN film is obtained. As the bias increases to -100 V, cubic TaN phase can be found. Stoichiometric TaN with hexagonal lattice preferred （300） orientation is prepared at a bias of -200 V. Combine the XRD and XPS results, the binding energy value of 23.6eV of Ta 4f（7/2） is contributed to hexagonal TaN. Compared to other techniques, TaN thin films fabricated by cathodic vacuum arc at various substrate biases show different microstructures.     

Methane adsorption on graphite（0001） films： A first-principles study

Using first-principles methods, we have systematically investigated the electronic density of states, work function, and adsorption energy of the methane molecule adsorbed on graphite(0001) films. The surface energy and the interlayer relaxation of the clean graphite(0001) as a function of the thickness of the film were also studied. The results show that the interlayer relaxation is small due to the weak interaction between the neighboring layers. The one-fold top site is found most favourable on substrate for methane with the adsorption energy of 133 meV. For the adsorption with different adsorption heights above the graphite film with four layers, the methane is found to prefer to appear at about 3.21 A above the graphite. We also noted that the adsorption energy does not dependent much on the thickness of the graphite films. The work function is enhanced slightly by adsorption of methane due to the slight charge transfer from the graphite surface to the methane molecule.     

Detection of Fe 3d electronic states in the valence band and magnetic properties of Fe-doped ZnO film

Fe-doped ZnO film has been grown by laser molecular beam epitaxy(L-MBE) and structurally characterized by X-ray diffraction(XRD) and scanning electron microscopy(SEM),all of which reveal the high quality of the film.No secondary phase was detected.Resonant photoemission spectroscopy(RPES) with photon energies around the Fe 2p-3d absorption edge is performed to detect the electronic structure in the valence band.A strong resonant effect at a photon energy of 710 eV is observed.Fe3+ is the only valence state of Fe ions in the film and the Fe 3d electronic states are concentrated at binding energies of about 3.8 eV and 7 eV～8 eV.There are no electronic states related to Fe near the Fermi level.Magnetic measurements reveal a typical superparamagnetic property at room temperature.The absence of electronic states related to Fe near the Fermi level and the high quality of the film,with few defects,provide little support to ferromagnetism.     

Effect of substrate temperature on microstructure and optical properties of single-phased Ag2O film deposited by using radio-frequency reactive magnetron sputtering method

Using a radio-frequency reactive magnetron sputtering technique,a series of the single-phased Ag2O films are deposited in a mixture of oxygen and argon gas with a flow ratio of 2:3 by changing substrate temperature(T s).Effects of the T s on the microstructure and optical properties of the films are investigated by using X-ray diffractometry,scanning electron microscopy and spectrophotometry.The single-phased Ag2O films deposited at values of T s below 200℃ are(111) preferentially oriented,which may be due to the smallest free energy of the(111) crystalline face.The film crystallization becomes poor as the value of T s increases from 100℃ to 225℃.In particular,the Ag2O film deposited at T s = 225℃ loses the 111 preferential orientation.Correspondingly,the film surface morphology obviously evolves from a uniform and compact surface structure to a loose and gullied surface structure.With the increase of T s value,the transmissivity and the reflectivity of the films in the transparent region are gradually reduced,while the absorptivity gradually increases,which may be attributed to an evolution of the crystalline structure and the surface morphology of the films.     

Thickness-dependent excitonic properties of atomically thin 2H-MoTe_2

Two-dimensional(2D)2H-MoTe_2 is a promising semiconductor because of its small bandgap,strong absorption,and low thermal conductivity.In this paper,we systematically study the optical and excitonic properties of atomically thin 2H-MoTe_2(1–5 layers).Due to the fact that the optical contrast and Raman spectra of 2H-MoTe_2 with different thicknesses exhibit distinctly different behaviors,we establish a quantitative method by using optical images and Raman spectra to directly identify the layers of 2H-MoTe_2 thin films.Besides,excitonic states and binding energy in monolayer/bilayer 2H-MoTe_2 are measured by temperature-dependent photoluminescence(PL)spectroscopy.At temperature T=3.3 K,we can observe an exciton emission at～1.19 eV and trion emission at～1.16 eV for monolayer 2H-MoTe_2.While at room temperature,the exciton emission and trion emission both disappear for their small binding energy.We determine the exciton binding energy to be 185 meV(179 meV),trion binding energy to be 20 meV(18 me V)for the monolayer(bilayer)2H-MoTe_2.The thoroughly studies of the excitonic states in atomically thin 2H-MoTe_2 will provide guidance for future practical applications.     

Electronic structure of single-crystalline graphene grown on Cu/Ni(111) alloy film

Graphene with a Dirac cone-like electronic structure has been extensively studied because of its novel transport properties and potential application for future electronic devices. For epitaxially grown graphene, the process conditions and the microstructures are strongly dependent on various substrate materials with different lattice constants and interface energies. Utilizing angle-resolved photoemission spectroscopy, here we report an investigation of the electronic structure of single-crystalline graphene grown on Cu/Ni(111) alloy film by chemical vapor deposition. With a relatively low growth temperature, graphene on Cu/Ni(111) exhibits a Dirac cone-like dispersion comparable to that of graphene grown on Cu(111). The linear dispersions forming Dirac cone are as wide as 2 e V, with the Fermi velocity of approximately 1.1×10~6 m/s. Dirac cone opens a gap of approximately 152 meV at the binding energy of approximately 304 meV. Our findings would promote the study of engineering of graphene on different substrate materials.     

Electronic and Shallow Impurity States in Semiconductor Heterostructures Under an Applied Electric Field

With the use of variational method to solve the effective mass equation, we have studied the electronic and shallow impurity states in semiconductor heterostructures under an applied electric field. The electron energy levels are calculated exactly and the impurity binding energies are calculated with the variational approach. It is found that the behaviors of electronic and shallow impurity states in heterostructures under an applied electric field are analogous to that of quantum wells. Our results show that with the increasing strength of electric field, the electron confinement energies increase, and the impurity binding energy increases also when the impurity is on the surface, while the impurity binding energy increases at first, to a peak value, then decreases to a value which is related to the impurity position when the impurity is away from the surface. In the absence of electric field, the result tends to the Levine‘s ground state energy (-1/4 effective Rydberg) when the impurity is on the surface, and the ground impurity binding energy tends to that in the bulk when the impurity is far away from the surface. The dependence of the impurity binding energy on the impurity position for different electric field is also discussed.