First-principles study of absolute XPS binding energy with PAW planewave pseudopotential method: application to tungsten disulfides

2021 ◽  
Author(s):  
Katsunori Tagami ◽  
Jun NARA ◽  
Takahisa Ohno ◽  
Mamoru Usami
Keyword(s):  
Binding Energy ◽  
Photoelectron Spectroscopy ◽  
Theoretical Method ◽  
Metallic Phase ◽  
Binding Energies ◽  
Basis Set ◽  
Core Hole ◽  
X Ray ◽  
The Core ◽  
Projector Augmented Wave

Abstract We propose an efficient theoretical method to take into account the core-hole spin density in the projector augmented wave (PAW) method, combined with spin un-polarized pseudopotentials and the planewave basis set. We apply this method to the calculation of absolute core level X-ray photoelectron spectroscopy (XPS) binding energies of WS2 and its related materials, and find the following points. First, inclusion of core-hole spin in the core-exited state is essential for accurate description of the binding energies, especially for light elements. Second, the calculated absolute binding energies show excellent agreement with experimental results. Finally, when oxygen atoms are incorporated in the basal plane of WS2 in the metallic phase, the O 1s binding energy is expected to appear at lower energy than the corresponding value in the semiconducting phase.

scholarly journals Core-Level Photoemission From Stoichiometric GaN(0001)-1×1

2005 ◽  
Vol 10 ◽  
Author(s):  
S.M. Widstrand ◽  
K.O. Magnusson ◽  
L.S.O. Johansson ◽  
E. Moons ◽  
M. Gurnett ◽  
...  
Keyword(s):  
Binding Energy ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Core Level ◽  
Complex Structures ◽  
Dangling Bond ◽  
X Ray ◽  
The Core ◽  
Slight Excess ◽  
Bulk Gan

We report on a high-resolution x-ray photoelectron spectroscopy (HRXPS) study using synchrotron radiation, for the identification of the core level binding energies of Ga 3d and N 1s, from a stoichiometric Ga-polar GaN(0001)-1×1 sample.Three surface shifted components were found on the stoichiometric surface for the Ga 3d feature. The first surface shifted component has a higher binding energy of 0.85 eV, and is interpreted as surface Ga with one of the N bonds replaced by an empty dangling bond. This structure is belonging to the stoichiometric clean and ordered Ga-polar GaN(0001)-1×1 surface. The second, with a binding energy relative the bulk of −0.76 eV, is interpreted as Ga with one of the bonds to a Ga atom, which indicates a slight excess of Ga on the surface. The third surface shifted component is shifted by 2.01 eV and is related to gallium oxide in different configurations.The N 1s feature is complex with five surface shifted components relative the bulk were found. Two components with binding energy shifts of −0.54 eV and 0.47 eV are interpreted as surface shifted core levels from the stoichiometric, clean Ga-polar GaN(0001)-1×1 surface.We also analysed the Ga 3d spectrum after deposition of 1.5 ML of Ga on a stoichiometric surface. The surface shift for the Ga 3d5/2 component from the Ga overlayer is −1.74 eV relative the bulk GaN.The C 1s and O 1s core levels from remaining surface contamination have also been line shaped analysed and show complex structures.

An X-Ray Photoelectron Spectroscopic Study of the Free Surface Segregation of Impurities in Platinum and Palladium

1987 ◽  
Vol 41 (3) ◽  
pp. 516-522
Author(s):  
Alan J. Paul ◽  
Peter M. A. Sherwood
Keyword(s):  
Free Surface ◽  
Spectroscopic Study ◽  
Photoelectron Spectroscopy ◽  
Surface Segregation ◽  
Pure Metal ◽  
Binding Energies ◽  
X Ray ◽  
The Core ◽  
Segregation Of Impurities ◽  
Elemental Form

X-ray photoelectron spectroscopy has been used to observe the free surface segregation of impurities in samples of platinum and palladium. Heating in vacuo to 600°C promoted the surface segregation of silver, gold, and carbon in platinum and the surface segregation of silver and sulfur in palladium. All species segregated in their elemental form. The core level binding energies of the silver and gold segregants were lower than those measured for the corresponding pure metal states.

ELECTRONIC STRUCTURE OF AgCd2GaS4

2007 ◽  
Vol 14 (03) ◽  
pp. 403-409 ◽  
Author(s):  
V. V. ATUCHIN ◽  
V. G. KESLER ◽  
O. V. PARASYUK
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Comparative Analysis ◽  
Binding Energy ◽  
Chemical Shift ◽  
Chemical Bonding ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
X Ray ◽  
Core Level Binding Energy

The electronic structure of AgCd 2 GaS 4 crystal has been studied with X-ray photoelectron spectroscopy (XPS). Chemical bonding effects have been observed by comparative analysis of binding energies of element core levels and crystal structure of AgCd 2 GaS 4 and several ternary sulfides. It has been shown for Ga-bearing sulfides that the increase of mean chemical bond length between gallium and sulfur ions is directly related to the decrease of chemical shift of cation core level binding energy.

Impurities in SiO2: Atomic States of Phosphorus and Arsenic

1986 ◽  
Vol 82 ◽  
Author(s):  
H. E. Rhodes ◽  
G. Apai
Keyword(s):  
Binding Energy ◽  
Silicon Dioxide ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Core Level ◽  
X Ray ◽  
Impurity Atoms ◽  
Atomic States ◽  
Energy Signal ◽  
State 1

ABSTRACTWe have studied the atomic states of arsenic (As) and phosphorus (P) in SiO2 using X-ray photoelectron spectroscopy (XPS). Silicon dioxide implanted with As or P shows multiple XPS core level peaks corresponding to the impurity atoms located in two distinct atomic sites. The binding energies of the two arsenic 3d core levels occur at 45.8 and 42.3 eV and the two phosphorus 2p core levels occur at 134.7 and 130.3 eV. When the implanted oxides are annealed in an oxygen ambient between 900°C and 950°C, only the highbinding- energy peaks of P and As are observed. This identifies the highbinding- energy core level peaks as being associated with the impurity (P or As) on silicon sites. Annealing in nitrogen at 950° C results in an increase in the low-binding-energy signal. The low-binding-energy peaks are associated with the impurity (P or As) bonded to silicon neighbors. The relative amounts of dopants in silicon and oxygen sites depend on ambient purity and processing details. Reference to previous work shows that the presence of As or P on silicon sites in SiO2 corresponds to a fast diffusing state whereas As or P on oxygen sites corresponds to a slow diffusing state [1].

An X-ray photoelectron spectroscopic study of the interaction of oxygen and nitric oxide with aluminium

1978 ◽  
Vol 363 (1714) ◽  
pp. 403-424 ◽  
Keyword(s):  
Nitric Oxide ◽  
Binding Energy ◽  
Photoelectron Spectroscopy ◽  
Complete Removal ◽  
Oxide Thickness ◽  
Oxygen Adsorption ◽  
Binding Energies ◽  
Deconvolution Analysis ◽  
X Ray ◽  
Lower Binding Energy

The interaction of oxygen and nitric oxide with clean aluminium surfaces has been investigated by X-ray photoelectron spectroscopy. Studies have been in the main confined to the temperature range 80–290 K and pressure range 10 -6 –10 -2 Pa. The Al(2p) level is shown to exhibit a shifted component at a binding energy of ~ 74.5 eV after oxygen interaction at 80 K. A curve-fitting and deconvolution analysis of the shifted peak indicates that it is made up of two components, one at a binding energy of 74.0 eV and the other at 75.3 eV. The lower binding energy component (designated α ) develops preferentially at 80 K while the higher binding energy one ( β ), assigned to Al 2 O 3 , is dominant at 290 K. We suggest that α is an incorporated oxygen structure which is a precursor to the formation of Al 2 O 3 . The initial sticking probability of oxygen at 80 K is 0.07 while at 290 K it is 0.02. The plasmon-loss features associated with the Al(2s) peak are shown to be sensitive to oxygen adsorption and therefore useful in confirming the surface monolayer. At 290 K and an oxygen pressure of 10 4 Pa the oxide thickness is estimated to be about 0.9 nm. When NO was adsorbed at 80 K three distinct N(1s) peaks were observed at binding energies of about 397, 403 and 407 eV. We assign the 397 eV peak to N δ- ads arising from dissociation of the molecule and the two higher binding energy peaks to N δ- ads and N 2 O ads . The N(1s) peak characteristic of NO δ- ads is close to the lower binding energy peak of the two N(1s) peaks associated with N 2 O ads while the O(1s) of NO δ- ads overlaps with the O(1s) peak of the surface oxide at a binding energy of about 532 eV. Mass spectroscopic analysis of the gas phase indicated that on warming to 85 K, the adlayer formed at 80 K, N 2 O was desorbed, confirming our assignment of the core-level spectra. The NO δ- and N 2 O species are not observed at 290 K while at 80 K exposure of the adlayer to water vapour results in the complete removal of weakly adsorbed N 2 O. By monitoring the intensities of the Al(2p), N(1s) and O(1s) peaks, estimates were made of the absolute and relative concentrations of the various species and various molecular processes delineated.

ELECTRONIC PROPERTIES OF BARIUM ULTRATHIN LAYERS ON THE Ni(110) SURFACE

2005 ◽  
Vol 12 (05n06) ◽  
pp. 721-725 ◽  
Author(s):  
M. KAMARATOS ◽  
D. VLACHOS ◽  
S. D. FOULIAS
Keyword(s):  
Binding Energy ◽  
Photoelectron Spectroscopy ◽  
Metallic Phase ◽  
Initial State ◽  
X Ray ◽  
Ultrathin Layers ◽  
Spatially Extended ◽  
Core Electrons ◽  
State Changes ◽  
Low Coverage

In this paper, we study the adsorption of Ba on the Ni (110) surface at room temperature. The investigation takes place mainly by soft X-ray photoelectron spectroscopy measurements. At low coverage (<0.5 ML ), the Ba adatoms are in a partially ionic state, whereas at higher coverage, the barium overlayer becomes metallic. The nonmetal to metal transition is characterized by a new Ba 4d doublet appearing at higher binding energy. This more bound Ba 4d core state is attributed to initial state changes of the electrostatic potential at the atomic core region, due to changes in the hybridization of the Ba atoms from Ba 5d with Ni 3d, to Ba 5d, 6s and 6p states in the metallic phase. The latter states are more spatially extended than the Ba 5d ones, overlapping with the Ni 3d orbitals in the nonmetal and therefore lead to a reduced potential at the core electrons. A strong effect on the Ba 4d binding energy shifts, due to the surface dipole induced by the adsorbate itself, was observed.

ESCA and solid-state NMR studies of allophane

Clay Minerals ◽  
1995 ◽  
Vol 30 (3) ◽  
pp. 201-209 ◽  
Author(s):  
N. He ◽  
T. L. Barr ◽  
J. Klinowski
Keyword(s):  
Solid State ◽  
Surface Chemistry ◽  
Photoelectron Spectroscopy ◽  
Solid State Nmr ◽  
Bulk Material ◽  
Binding Energies ◽  
Nmr Studies ◽  
Near Surface ◽  
X Ray ◽  
The Core

AbstractThe surface/near-surface chemistry of allophane has been studied by X-ray photoelectron spectroscopy (ESCA) and the bulk material by 27A1 and 29Si solid-state NMR and other techniques. The surface/near-surface Si/Al ratio of allophane is c.1.0, similar to that for kaolinite, zeolite Na-A and sodalite. The core level binding energies for kaolinite and allophane are almost identical, but quite different from those for zeolite Na-A and sodalite, both framework aluminosilicates. The nature and size of these differences is consistent with the differences between the chemistry of sheet and framework silicates. The small variations in the Si(2p) spectra for kaolinite and allophane are discussed in terms of bonding of the tetrahedral units in the two materials.

A study of the core electron binding energies of ozone by x-ray photoelectron spectroscopy and the Xα scattered wave method

1977 ◽  
Vol 49 (2) ◽  
pp. 213-217 ◽  
Author(s):  
M.Salim Banna ◽  
David C. Frost ◽  
Charles A. McDowell ◽  
Louis Noodleman ◽  
Barry Wallbank
Keyword(s):  
Photoelectron Spectroscopy ◽  
Scattered Wave ◽  
Binding Energies ◽  
Wave Method ◽  
Core Electron ◽  
X Ray ◽  
The Core ◽  
Electron Binding Energies ◽  
Electron Binding

X-ray photoelectron spectroscopy of Cu–In–Se–N and Cu–In–Se thin films

1992 ◽  
Vol 7 (8) ◽  
pp. 1984-1986 ◽  
Author(s):  
Shigemi Kohiki ◽  
Mikihiko Nishitani ◽  
Takayuki Negami ◽  
Takahiro Wada
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Core Electron ◽  
X Ray ◽  
The Core ◽  
Bonding Interaction ◽  
Electron Binding Energies ◽  
Electron Binding

The Cu, In, and Se core-level electron binding energies of the p-type Cu–In–Se–N thin film were larger than those of the n-type Cu–In–Se thin film. The positive shift of the core-electron binding energies for the Cu–In–Se–N film is consistent with that expected from the conduction types of the films. Holes were positioned in the Cu–Se antibonding orbitals of the Cu–In–Se–N film. The analysis using the Auger parameter revealed that the Cu–Se bonding interaction is stronger for the Cu–In–Se–N film than for the Cu–In–Se film.

Oxidation of Al–Au intermetallics and its consequences studied by x-ray photoelectron spectroscopy

2008 ◽  
Vol 23 (5) ◽  
pp. 1371-1382 ◽  
Author(s):  
T. Sritharan ◽  
Y.B. Li ◽  
C. Xu ◽  
S. Zhang
Keyword(s):  
Binding Energy ◽  
Exposure Time ◽  
Photoelectron Spectroscopy ◽  
Peak Shift ◽  
Binding Energies ◽  
Chemical State ◽  
Oxide Layers ◽  
X Ray ◽  
Increasing Trend ◽  
Energy Emissions

Three common Al–Au intermetallics, Al2Au, AlAu2, and AlAu4, were oxidized in the air and characterized using x-ray photoelectron spectroscopy in terms of the elemental chemical state. It was found that there is an increasing trend of oxidation in these intermetallics as the Au content increases. AlAu4 shows the greatest tendency to oxidize with two extra peaks appearing on the Au 4f spectra after long exposure time in air. The surface of AlAu2, although fully oxidized, reveals only one Au 4f peak shift as depth increases. Al2Au was the least oxidizing compound, and the oxide is thin. The binding energies of Al 2p and Au 4f peaks were measured and reported. The Au atoms trapped in the oxide layers exhibit higher binding energy emissions compared to those of elemental Au.

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