The Ag M5N45N45 Auger photoelectron coincidence spectra of disordered Ag0.5Pd0.5 alloy

An effect of disorder broadening (DB) on the Ag M₅N₄₅N₄₅ Auger spectra in the random substituted Ag_0.5Pd_0.5 has been investigated by Auger photoelectron coincidence spectroscopy (APECS). Data were collected for the Ag M₅N₄₅N₄₅ Auger line coincident with the Ag 3d_5/2 photoelectron line (and its higher and lower binding energy sides). It is shown that the broadening of the Ag M₅N₄₅N₄₅ line is directly associated with the presence of disorder broadening of the Ag 3d_5/2 photoelectron line. The APECS experiment is used to demonstrate the broadening in a novel way.     

CRYSTALLINE CARBON NITRIDE THIN FILMS DEPOSITED BY MICROWAVE PLASMA CHEMICAL VAPOR DEPOSITION

The crystalline carbon nitride thin films have been prepared on Si (100) substrates using microwave plasma chemical vapor deposition technique. The experimental X-ray diffraction pattern of the films prepared contain all the strong peaks of α-C₃N₄ and β-C₃N₄, but most of the peaks are overlapped.The films are composed of α-C₃N₄ and β-C₃N₄. The N/C atomic ratio is close to the stoichiometric value 1.33. X-ray photoelectron spectroscopic analysis indicated that the binding energies of C 1s and N 1s are 286.43eV and 399.08 eV respectively. The shifts are attributed to the polarization of C-N bond. Both observed Raman and Fourier transform infrared spectra were compared with the theoretical calculations. The results support the existence of C-N covalent bond in α- and β-C₃N₄ mixture.     

Study of the chemical bonding of titanium with silicon and oxygen by AES and SEELS

Auger electron Spectroscopy (AES) and slow electron energy loss Spectroscopy (SEELS) have been employed to study the electronic structure of Ti, TiSi₂ and TiO₂. The changes in the Auger and loss spectra when Ti chemically binds with silicon to form TiSi₂ and with oxygen to form TiO₂ have been understood as manifestations of changes in electronic participation. AES spectra show distinct changes in line shapes of transitions involving the Ti valence electrons. The SEELS spectra provide information regarding shallow core levels, valence band and the collective excitation energies of the volume and surface plasmons. By monitoring the changes in the Auger peak at 387 eV and the 3p→ 3d quasiatomic transition (at about 45 eV), the role of d-orbital occupancies are studied in Ti and its compounds. The SEELS studies in the 0-80 eV range have enabled the authors to observe the behaviour of the 3p → 3d quasiatomic transition in Ti, which persists after oxidation but almost disappears during TiSi₂ formation. The values of the plasmon losses are related to the collective behaviour of conduction electrons.     

Effects of relativity and “atomic structure” in the KLL Auger spectrum of Sr generated in the EC-decay of Y

The KLL Auger electron spectrum of ⁸⁸Sr generated in the EC-decay of ⁸⁸Y has been analyzed at the instrumental resolution of 11 eV using a combined electrostatic spectrometer. Energies and relative intensities of the all nine transitions were determined and compared with theoretical predictions. Our value of 12067.3(12) eV measured for the absolute energy of the dominant KL₂L₃(¹D₂) transition was found to be higher by 7.4 eV (i.e., more than 3σ) than that one obtained in a measurement with external excitation. The discrepancy indicates substantial influence of the “atomic structure effect” on absolute transition energies in our experiment. Very good agreement of the measured 0.14(3) and predicted 0.12 values for the KL₁L₂(³P₀/¹P₁) Auger transition intensity ratio clearly proved the predicted strong influence of the relativistic effects on the KL₁L₂(³P₀) transition rate even at Z = 38.     

First-principles calculations of nitrogen-doped antimony triselenide: A prospective material for solar cells and infrared optoelectronic devices

This study is focused on calculation of the electronic structure and optical properties of non-metal doped Sb2Se3 using the first-principles method. One and two N atoms are introduced to Sb and Se sites in a Sb₂Se₃ crystal. When one and two N atoms are introduced into the Sb₂Se₃ lattice at Sb sites, the electronic structure shows that the doping significantly modifies the bandgap of Sb₂Se₃ from 1.11 eV to 0.787 and 0.685 eV, respectively. When N atoms are introduced to Se sites, the material shows a metallic behavior. The static dielectric constants ε1(0) for Sb₁₆Se₂₄, Sb₁₅N₁Se₂₄, Sb₁₄N₂Se₂₄, Sb₁₆Se₂₃N₁, and Sb₁₆Se₂₂N₂ are 14.84, 15.54, 15.02, 18.9, and 39.29, respectively. The calculated values of the refractive index n(0) for Sb₁₆Se₂₄, Sb₁₅N₁Se₂₄, Sb₁₄N₂Se₂₄, Sb₁₆Se₂₃N₁, and Sb₁₆Se₂₂N₂ are 3.83, 3.92, 3.86, 4.33, and 6.21, respectively. The optical absorbance and optical conductivity curves of the crystal for N-doping at Sb sites show a significant redshift towards the short-wave infrared spectral region as compared to N-doping at Se sites. The modulation of the static refractive index and static dielectric constant is mainly dependent on the doping level. The optical properties and bandgap narrowing effect suggest that the N-doped Sb₂Se₃is a promising new semiconductor and can be a replacement for GaSb due to its very similar bandgap and low cost.     

O KVV Auger emission versus resonant photoemission at the O K edge of high-Tc superconductors

Photoelectron spectroscopy results on single crystals of the superconductors Bi₂Sr₂CaCu₂O₈,Bi₂Sr₂CuO₆, Ba_0.6K_0.4BiO₃ and the semiconductor Ba_0.9K_0.1BiO₃ are reported for the photon energy region around the O K absorption threshold. The development of the O-KVV Auger structure has been carefully monitored as a function of photon energy. A non-monotonic behavior displaying a feature at a constant binding energy of about 14 eV was found for Bi₂Sr₂CaCu₂O₈ and Bi₂Sr₂CuO₆ in a narrow photon energy region of 1 eV at the main edge of the O K absorption spectrum around 530 eV. The corresponding enhancement, connected with the autoionization of O 2p states, is absent in Ba_1−xK_xBiO ₃ in contrast to Bi₂Sr₂CaCu₂O₈ and Bi₂Sr₂CuO₆. The resonant enhancement is more pronounced for Bi₂Sr₂CuO₆ as compared to Bi₂Sr₂CaCu₂O₈, which can be explained by a lower charge carrier concentration in the former case, leading to a more localized nature of intermediate O 2p states. The model parameters Cu d–d and O p–p Coulomb interactions and the charge transfer energy Δ are estimated from the experiments.     

CuI晶体及其缺陷态电子结构的模拟

利用相对论密度泛函理论和嵌入分子团簇方法,模拟计算了具有闪锌矿结构的γ态CuI晶体及其缺陷态的电子结构。结果显示晶体的本征能级结构:价带顶主要由I5p和Cu3d轨道杂化组成,导带底由Cu4s轨道组成,禁带宽度为3.1eV,该结果与实验相符。在不同缺陷态的计算中,四面体间隙铜缺陷相对其他间隙缺陷更易于在晶体中形成,其中Cu3d→4s跃迁能量为3.2eV,推测与CuI晶体发光密切相关。     

Raman scattering and optical absorption in S2N2 and partially polymerized S2N2 films

Raman scattering and optical absorption measurements between 0.5 and 5.0 eV on crystalline films of S₂N₂ and partly polymerized S₂N₂ have been made for the first time. The Raman active molecular and librational phonons have been observed and assigned. The Raman spectra of partly polymerized S₂N₂ show the appearance of weak scattering at 635 cm⁻¹ and appreciable broadening of the librational phonon peaks. Optical absorption maxima occur at 4.0 and 4.7 eV in pure S₂N₂ at 14 K, while absorptions at 0.86, 1.1 and 4 eV evolve with increasing polymerization.     

Zirconium nitrides deposited by dual ion beam sputtering: physical properties and growth modelling

Zirconium nitrides reveal interesting optical and electrical properties which highly depend on the nitrogen stoichiometry. Indeed, the material exhibits a transition from the stable metallic ZrN (optical index for bulk at 633 nm: N=0.5−i3.2) to the metastable semi-transparent insulating Zr₃N₄ (N=3.2−i0.4). This work deals with the elaboration of homogeneous ZrN-like and Zr₃N₄-like coatings. These have been prepared using reactive Dual Ion Beam Sputtering (DIBS) using a Zr target and N₂ or N₂+Ar reactive gas. The influence of different elaboration parameters (ion energy, gas composition of the reactive beam and substrate temperature) on the nitrides composition and on their optical and electrical properties was particularly studied. A model was proposed to explain the influence of energy and temperature on the nitrogen composition. The nitrogen stoichiometry was shown to be controlled by a competitive mechanism between implantation of excess nitrogen amount in the subsurface and their elimination by exodiffusion. The first phenomenon is mainly controlled by the ion energy whereas the second one is enhanced by a high temperature and a high irradiation defects density. Therefore, the Zr₃N₄-like nitrides were obtained with low temperature and high energy (200 eV) conditions whereas high temperature and low energy led to ZrN-like materials.     

Comparative study of electrical properties of Au/n-Si (MS) and Au/Si3N4/n-Si (MIS) Schottky diodes

In this paper, the electrical parameters of Au/n-Si (MS) and Au/Si₃N₄/n-Si (MIS) Schottky diodes are obtained from the forward bias current-voltage (I-V) and capacitance-voltage (C-V) measurements at room temperature. Experimental results show that the rectifying ratios of MS and MIS diode at ± 5 V are found to be 1.25×10³ and 1.27×10⁴, respectively. The main electrical parameters of MS and MIS diode, such as the zero-bias barrier height (Φ _Bo) and ideality factor (n) are calculated to be 0.51 eV (I-V), 0.53 eV (C-V), and 4.43, and 0.65 eV (I-V), 0.70 eV (C-V), and 3.44, respectively. Also, the energy density distribution profile of the interface states (N_ss) is obtained from the forward bias I-V. In addition, the values of series resistance (R_s) for the two diodes are calculated from Cheung's method and Ohm's law.     

Mechanical,elastic, anisotropy,and electronic properties of monoclinic phase of m-Si_xGe_(3-x)N_4

The structural,mechanical,elastic anisotropic,and electronic properties of the monoclinic phase of m-Si_3N_4,mSi_2GeN_4,m-SiGe_2N_4,and m-Ge_3N_4are systematically investigated in this work.The calculated results of lattice parameters,elastic constants and elastic moduli of m-Si_3N_4and m-Ge_3N_4are in good agreement with previous theoretical results.Using the Voigt–Reuss–Hill method,elastic properties such as bulk modulus B and shear modulus G are investigated.The calculated ratio of B/G and Poisson’s ratio v show that only m-SiGe_2N_4should belong to a ductile material in nature.In addition,m-SiGe_2N_4possesses the largest anisotropic shear modulus,Young’s modulus,Poisson’s ratio,and percentage of elastic anisotropies for bulk modulus ABand shear modulus AG,and universal anisotropic index AUamong m-Si_xGe_(3-x)N_4(x=0,1,2,3.)The results of electronic band gap reveal that m-Si_3N_4,m-Si_2GeN_4,m-SiGe_2N_4,and m-Ge_3N_4 are all direct and wide band gap semiconducting materials.     

Alkali-metal(Li,Na, and K)-adsorbed MoSi2N4 monolayer: an investigation of its outstanding electronic,optical, and photocatalytic properties

Single-layer MoSi₂N₄,a high-quality two-dimensional material,has recently been fabricated by chemical vapor deposition.Motivated by this latest experimental work,herein,we apply first principles calculations to investigate the electronic,optical,and photocatalytic properties of alkali-metal(Li,Na,and K)-adsorbed MoSi₂N₄ monolayer.The electronic structure analysis shows that pristine MoSi₂N₄ monolayer exhibits an indirect bandgap(E_g=1.89 eV).By contrast,the bandgaps of one Li-,Na-,and K-adsorbed MoSi₂N₄ monolayer are 1.73 eV,1.61 eV,and 1.75 eV,respectively.Moreover,the work function of MoSi₂N₄ monolayer(4.80 eV)is significantly reduced after the adsorption of alkali metal atoms.The work functions of one Li-,Na-,and K-adsorbed MoSi₂N₄ monolayer are 1.50 eV,1.43 eV,and 2.03 eV,respectively.Then,optical investigations indicate that alkali metal adsorption processes substantially increase the visible light absorption range and coefficient of MoSi₂N₄ monolayer.Furthermore,based on redox potential variations after alkali metals are adsorbed,Li-and Na-adsorbed MoSi₂N₄ monolayers are more suitable for the water splitting photocatalytic process,and the Li-adsorbed case shows the highest potential application for CO₂ reduction.In conclusion,alkali-metal-adsorbed MoSi₂N₄ monolayer exhibits promising applications as novel optoelectronic devices and photocatalytic materials due to its unique physical and chemical properties.     

Core-level Auger spectroscopy of the 4d metals

We report some of the results of extensive experimental and theoretical studies by our group of the high energy Auger spectra of the 4d metals and some of their alloys. We consider, separately, three aspects of these spectra: comparison of experiment with atomic theoretical calculations; the relationship between the Auger kinetic energies and the screening mechanisms in these metals; and the unique properties of satellites associated with these spectra, especially with the L_1,2,3M_4,5M_4,5 spectra. Comparison with atomic theory yields some discrepancies that should be taken into account in the formulation of the theories. Consideration of the Auger kinetic energies yields insight into screening mechanisms and suggests methods for extracting electronic structure changes in alloys from XPS and XAES shifts. Systematic studies of the satellites permit their identification as arising from shake-up processes without contributions from of Coster–Kronig processes, in contrast to studies of 3d metals, such as Cu. Synchrotron studies allow the observation of the transition from the adiabatic approximation regime to that of the sudden approximation.     

Why are the band-like states suppressed in the M3–M4,5M4,5 super Coster–Kronig electron spectrum of Cu metal compared to those in the L3–M4,5M4,5 Auger electron spectrum?

The relative spectral intensity of the band-like two M_4,5-hole state to the atomic-like localized one is much suppressed in the coincidence M₃–M_4,5M_4,5 super Coster–Kronig (sCK) electron spectrum of Cu metal compared to the one in the coincidence L₃–M_4,5M_4,5 Auger electron spectroscopy (AES) spectrum. The M₃-hole lifetime width of Cu metal is calculated by an ab initio atomic many-body theory (the extended relaxed core random phase approximation with exchange). The calculated M₃-hole lifetime width of Cu metal agrees well with the experimental one. The M₃–M_4,5M_4,5 sCK decay width of Cu metal decreases much with delocalization of the two M_4,5 holes in the sCK final state, whereas the Auger decay width is fairly independent of localization and delocalization of the two M_4,5 holes in the Auger final state. Thus, the relative spectral intensity of the band-like state is much suppressed in the coincidence M₃–M_4,5M_4,5 sCK-electron spectrum of Cu metal compared to the one in the coincidence L₃–M_4,5M_4,5 AES spectrum.     

High-resolution KLM Auger spectra of Ni metal excited by X-rays

KLM Auger spectra of Ni metal were measured with high energy resolution and high statistical accuracy using monochromatic synchrotron radiation. The spectra were corrected for the background from inelastically scattered electrons using partial intensity analysis where the electron trajectories were calculated by Monte Carlo simulation. Following background correction, the corrected spectra were fitted to model peaks taking into account intrinsic excitations. The measured transition energy of the most intense KL₂M₃ (¹D₂) Auger line is 7388.1 eV (0.4). The obtained relative intensities and energies of the Auger diagram lines are compared to published calculations as well as to experimental data for other 3d transition metals. In addition, the presence of Ni 3s, 3p photoelectron peaks in the spectra excited internally by Ni K X-rays is shown.     

The tensor force in nuclear saturation

One-term separable potentials in the ³S-³D channel are constructed which fit the following low-energy nucleon-nucleon data: the triplet effective range and scattering length, deuteron binding energy and quadrupole moment. They also yield ³D₁ phase shifts which have the correct sign. These potentials differ, however, in the amount of deuteron D-state probability, P_D, which they predict, where P_D ranges from 1 % to 9 %. Binding energy calculations of infinite nuclear matter and ⁴He are performed in order to test the effect of the tensor force on nuclear saturation properties. It is found that the larger the D-state probability, the smaller the energy per particle and saturation density. Detailed comparisons with local potentials in nuclear matter are also presented.

In nuclear matter no single-particle potential in intermediate states is used; in ⁴He, , where f is varied such that the absolute value of the diagram with a single potential insertion in a particle line is minimized. It is found in ⁴He that f= 0.75 and that this result is almost independent of both the potential employed and of ω. Furthermore, for 0 f 1.5, the total energy is independent of f.     

Stereodynamics study of the H′（^2S） ＋ NH（X^3∑-） 〉 N（4S） ＋ H2 reaction

The stereodynamics and reaction mechanism of the H′（^2S） ＋ NH （X^3∑^-） → N（^4S） ＋ H2 reaction are thoroughly studied at collision energies in the 0.1 eV-1.0 eV range using the quasiclassical trajectory （QCT） on the ground 4A″ potential energy surface （PES）. The distributions of vector correlations between products and reagents P（φr）, P（φr） and P（φr,φr） are presented and discussed. The results indicate that product rotational angular momentum j′ is not only aligned, but also oriented along the direction perpendicular to the scattering plane; further, the product H2 presents different rotational polarization behaviors for different collision energies. Furthermore, four polarization-dependent differential cross sections （PDDCSs） of the product He are also calculated at different collision energies. The reaction mechanism is analyzed based on the stereodynamics properties. It is found that the abstraction mechanism is appropriate for the title reaction.     

Auger-vacancy satellites in the decay of 82Pb (RaD)

The L-Auger spectrum of ²¹⁰Bi from RaD (²¹⁰Pb) has been studied with a resolution of 0.18% and a very thin source but with some sacrifice in statistics. A total of 65 lines or line groups have been wholly or partially identified. The L₃-MM lines, most of which result from filling L₃ vacancies created by the L₁-L₃M_{4, 5} Coster-Kronig process, are displaced an average of −36±5 eV with respect to the energies expected from the L_{1, 2}-MM spectra. This effect is the Auger analogue of the phenomenon of X-ray satellites. The L₃-M₄M₅ and L₃-M₅M₅ displacements agree within experimental error with predictions from the displacements of the strongest L₁ and L₂ X-ray satellites. We suggest the term Auger-vacancy satellites for these displaced Auger lines to distinguish them from the weak lines of the K-LL spectrum for which we suggest the term Auger Intermediate-Coupling Satellites. The ratio (L₁-M₄M₅ Auger Line)/L₁-vacancies = R = 32.5±3.5, which may have importance in determining L₁ capture as distinct from L-capture, was also measured for the first time. The end-point of the low-energy beta spectrum of ²¹⁰Pb was found to be 17.0±0.5 keV.     

Electron screening effect in the reactions He(d, p)He and d(He, p)He

The cross section of the reactions ³He(d, p)⁴He and d(³He, p)⁴He has been measured at the center-of-mass energies E=5 to 60 keV and 10 to 40 keV, respectively. The experiments were performed to determine the magnitude of the electron screening effect leading to the respective electron-screening potential energy U_e=219±7 and 109±9 eV, which are both significantly higher than the respective values from atomic physics models, U_e=120 and 65 eV.     

First-principles Study on the Magnetic,Half-metal and Thermoelectric Transport Properties of Inorganic-Organic Hybrid Compounds [C4N2H12][Fe4Ⅲ(HPO3)2(C2O4)3]

The electronic structure, magnetic and half-metal properties of inorganic-organic hybrid compound [C₄N₂H₁₂][Fe₄^Ⅲ(HPO₃)₂(C₂O₄)₃] are investigated by using the full-potential linearized augmented plane wave (FPLAPW) method within density-functional theory (DFT) calculations. The density of states (DOS), the total energy of the cell and the spontaneous magnetic moment of [C₄N₂H₁₂][Fe₄^Ⅱ(HPO₃)₂(C₂O₄)₃] are calculated. The calculation results reveal that the low-temperature phase of [C₄N₂H₁₂][Fe₄^Ⅲ(HPO₃)₂(C₂O₄)₃] exhibits a stable ferromagnetic (FM) ground state, and we find that this organic compound is a half-metal in FM state. In addition, we have calculated antiferromagnetically coupled interactions, revealing the existence of antiferromagnetic (AFM), which is in agreement with the experiment. We have also found that [C₄N₂H₁₂][Fe₄^Ⅲ(HPO₃)₂(C₂O₄)₃] is a semiconductor in the AFM state with a band gap of about 0.40 eV. Subsequently, the transport properties for potential thermoelectric applications have been studied in detail based on the Boltzmann transport theory.