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.

X-ray absorption near the edge structure and x-ray photoelectron spectroscopy studies on pyrite prepared by thermally sulfurizing iron films

This paper reports how pyrite films were prepared by thermal sulfurization of magnetron sputtered iron films and characterized by X-ray absorption near edge structure spectra and X-ray photoelectron spectroscopy on a 4B9B beam line at the Beijing Synchrotron Radiation Facility. The band gap of the pyrite agrees well with the optical band gap obtained by a spectrophotometer. The octahedral symmetry of pyrite leads to the splitting of the d orbit into t2g and eg levels. The high spin and low spin states were analysed through the difference of electron exchange interaction and the orbital crystal field. Only when the crystal field splitting is higher than 1.5 eV, the two weak peaks above the white lines can appear, and this was approved by experiments in the present work.

X-ray Photoelectron Spectroscopy Studies of Ti_(x)Al_(1-x)N Thin Films Prepared by RF Reactive Magnetron Sputtering

TixAl1-xN films have been prepared by RF reactive magnetron sputtering. X-ray diffraction results showed that TixAl1-xN thin films in this study were hexagonal wurtzite structure with the Ti content up to 0.18. X-ray photoelectron spectrocopy studies provided that the Nls core-electron spectrum of TixAl1-xN thin film brodend with increasing Ti content, and the difference of the chemical shifts for Ti2p3/2 line between TiN and TixAl1-xN th77pj in film was 0.7 eV.

Study on NiO/Fe interface with X-ray photoelectron spectroscopy

Different monolayers （ML） of Fe atoms were deposited on NiO （001） substrates or NiO underlayers using molecular beam epitaxy （MBE）, pulse laser deposition （PLD）, and magnetron sputtering （MS）. The magnetic properties and microstructure of the films were studied. The apparent magnetic dead layer （MDL） is found to exist at the NiO/Fe interfaces of the MBE sample （about 2 ML MDL）, the PLD sample （about 3 ML MDL）, and the MS sample （about 4 ML MDL）. X-ray photoelectron spectroscopy indicates the presence of ionic Fe （Fe2＋ or Fe3＋） and metallic Ni at the NiO/Fe interfaces, which may be due to the chemical reactions between Fe and NiO layers. This also leads to the formation of MDL. The thickness of the MDL and the reaction products are related with the deposition energy of the atoms on the substrates. The interfacial reactions are effectively suppressed by inserting a thin Pt layer at the NiO/Fe interface.

Landscape of s-triazine molecule on Si(100) by a theoretical x-ray photoelectron spectroscopy and x-ray absorption near-edge structure spectra study

The chemisorbed structure for an aromatic molecule on a silicon surface plays an important part in promoting the development of organic semiconductor material science. The carbon K-shell x-ray photoelectron spectroscopy（XPS） and the x-ray absorption near-edge structure（XANES） spectra of the interfacial structure of an s-triazine molecule adsorbed on Si（100） surface have been performed by the first principles, and the landscape of the s-triazine molecule on Si（100） surface has been described in detail. Both the XPS and XANES spectra have shown their dependence on different structures for the pristine s-triazine molecule and its several possible adsorbed configurations. By comparison with the XPS spectra, the XANES spectra display the strongest structural dependency of all of the studied systems and thus could be well applied to identify the chemisorbed s-triazine derivatives. The exploration of spectral components originated from non-equivalent carbons in disparate local environments has also been implemented for both the XPS and XANES spectra of s-triazine adsorbed configurations.

Pressure-dependent band-bending in ZnO:A near-ambient-pressure X-ray photoelectron spectroscopy study

ZnO-based catalysts have been intensively studied because of their extraordinary performance in lower olefin synthesis,methanol synthesis and water-gas shift reactions.However,how ZnO catalyzes these reactions are still not well understood.Herein,we investigate the activations of CO_(2),O_(2)and CO on single crystalline ZnO polar surfaces at room temperature,through in-situ near-ambient-pressure X-ray photoelectron spectroscopy(NAP-XPS).It is revealed that O_(2)and CO_(2)can undergo chemisorption on ZnO polar surfaces at elevated pressures.On the ZnO(0001)surface,molecular CO_(2)(O_(2))can chemically interact with the top layer Zn atoms,leading to the formation of CO_(2)^(δ-)(O_(2)^(δ-))or partially dissociative atomic oxygen(O-)and hence the electron depletion layer in ZnO.Therefore,an apparent upward band-bending in ZnO(0001)is observed under the CO_(2)and O_(2)exposure.On the ZnO(0001)surface,the molecular chemisorbed CO_(2)(O_(2))mainly bond to the surface oxygen vacancies,which also results in an upward bandbending in ZnO(0001).In contrast,no band-bending is observed for both ZnO polar surfaces upon CO exposure.The electron-acceptor nature of the surface bounded molecules/atoms is responsible for the reversible binding energy shift of Zn 2 p_(3/2)and O 1 s in ZnO.Our findings can shed light on the fundamental understandings of CO_(2)and O_(2)activation on ZnO surfaces,especially the role of ZnO in heterogeneous catalytic reactions.

Band alignment of p-type oxide/ε-Ga2O3 heterojunctions investigated by x-ray photoelectron spectroscopy

Theε-Ga2O3 p-n heterojunctions(HJ)have been demonstrated using typical p-type oxide semiconductors(NiO or SnO).Theε-Ga2O3 thin film was heteroepitaxial grown by metal organic chemical vapor deposition(MOCVD)with three-step growth method.The polycrystalline SnO and NiO thin films were deposited on theε-Ga2O3 thin film by electron-beam evaporation and thermal oxidation,respectively.The valence band offsets(VBO)were determined by x-ray photoelectron spectroscopy(XPS)to be 2.17 eV at SnO/ε-Ga2O3 and 1.7 eV at NiO/ε-Ga2O3.Considering the bandgaps determined by ultraviolet-visible spectroscopy,the conduction band offsets(CBO)of 0.11 eV at SnO/ε-Ga2O3 and 0.44 eV at NiO/ε-Ga2O3 were obtained.The type-Ⅱband diagrams have been drawn for both p-n HJs.The results are useful to understand the electronic structures at theε-Ga2O3 p-n HJ interface,and design optoelectronic devices based onε-Ga2O3 with novel functionality and improved performance.

Study of NdCl_3-FeCl_3-Graphite Intercalation Compounds by X-Ray Photoelectron Spectroscopy

NdCl 3 FeCl 3 graphite intercalation compounds were synthesized by molten salt exchange method. The state of the intercalates and the relative contents of Nd, Fe, Cl, C in the product were determined by X ray photoelectron spectroscopy(XPS). From the XPS data, it is concluded that the binding energy of Fe2p electrons is about 711 20～710 3 eV, the binding energy of Nd3d electrons is about 983 08～983 20 eV, and Fe in the product has two valence states (Fe 3+ and Fe 2+ ).

Energy band alignment at Cu2O/ZnO heterojunctions characterized by in situ x-ray photoelectron spectroscopy

With the increasing interest in Cu2O-based devices for photovoltaic applications,the energy band alignment at the Cu2O/ZnO heterojunction has received more and more attention.In this work,a high-quality Cu2O/ZnO heterojunction is fabricated on a c-Al2 O3 substrate by laser-molecular beam epitaxy,and the energy band alignment is determined by x-ray photoelectron spectroscopy.The valence band of ZnO is found to be 1.97 eV below that of Cu2O.A type-II band alignment exists at the Cu2O/ZnO heterojunction with a resulting conduction band offset of 0.77 eV,which is especially favorable for enhancing the efficiency of Cu2O/ZnO solar cells.

X-Ray Photoelectron Spectroscopy and Raman Spectroscopy Studies on Thin Carbon Nitride Films Deposited by Reactive RF Magnetron Sputtering

Thin carbon nitride (CNx) films were synthesized on silicon substrates by reactive RF magnetron sputtering of a graphite target in mixed N2/Ar discharges and the N2 gas fraction in the discharge gas, F N, varied from 0.5 to 1.0. The atomic bonding configuration and chemical composition in the CNx films were examined using X-ray photoelectron spectroscopy (XPS) and the degree of structural disorder was studied using Raman spectroscopy. An increase in the nitrogen content in the film from 19 to 26 at% was observed at FN = 0.8 and found to influence the film properties;normality tests suggested that the data obtained at FN = 0.8 are not experimental errors. The interpretation of XPS spectra might not be always straightforward and hence the detailed and quantitative comparison of the XPS data with the information acquired by Raman spectroscopy enabled us to interpret the decomposed peaks in the N 1s and C 1s XPS spectra. Two N 1s XPS peaks at 398.3 and 399.8 eV (peaks N1 and N2, respectively) were assigned to a sum of pyridine-like nitrogen and -C≡N bond, and to a sum of pyrrole-like nitrogen and threefold nitrogen, respectively. Further, the peaks N1 and N2 were found to correlate with C 1s XPS peaks at 288.2 and 286.3 eV, respectively;the peak at 288.2 eV might include a contribution of sp3 carbon.

Theoretical characterization of the adsorption configuration of pyrrole on Si(100)surface by x-ray spectroscopy

The possible configurations of pyrrole absorbed on a Si(100)surface have been investigated by x-ray photoelectron spectroscopy(XPS)and near-edge x-ray absorption fine structure(NEXAFS)spectra.The C-1s XPS and NEXAFS spectra of these adsorption configurations have been calculated by using the density functional theory(DFT)method and fullcore hole(FCH)approximation to investigate the relationship between the adsorption configurations and the spectra.The result shows that the XPS and NEXAFS spectra are structurally dependent on the configurations of pyrrole absorbed on the Si(100)surface.Compared with the XPS,the NEXAFS spectra are relatively sensitive to the adsorption configurations and can accurately identify them.The NEXAFS decomposition spectra produced by non-equivalent carbon atoms have also been calculated and show that the spectral features vary with the diverse types of carbon atoms and their structural environments.

In situ infrared, Raman and X-ray spectroscopy for the mechanistic understanding of hydrogen evolution reaction

Hydrogen production by water reduction reactions has received considerable attention because hydrogen is considered a clean-energy carrier,key for a sustainable energy future.Computational methods have been widely used to study the reaction mechanism of the hydrogen evolution reaction(HER),but the calculation results need to be supported by experimental results and direct evidence to confirm the mechanistic insights.In this review,we discuss the fundamental principles of the in situ spectroscopic strategy and a theoretical model for a mechanistic understanding of the HER.In addition,we investigate recent studies by in situ Fourier transform infrared(FTIR),Raman spectroscopy,and X-ray absorption spectroscopy(XAS) and cover new findings that occur at the catalyst-electrolyte interface during HER.These spectroscopic strategies provide practical ways to elucidate catalyst phase,reaction intermediate,catalyst-electrolyte interface,intermediate binding energy,metal valency state,and coordination environment during HER.

Interfacial properties of 2D WS_(2)on SiO_(2)substrate from X-ray photoelectron spectroscopy and firstprinciples calculations

Two-dimensional(2D)WS_(2)films were deposited on SiO_(2)wafers,and the related interfacial properties were investigated by high-resolution X-ray photoelectron spectroscopy(XPS)and first-principles calculations.Using the direct(indirect)method,the valence band offset(VBO)at monolayer WS_(2)/SiO_(2)interface was found to be 3.97 eV(3.86 eV),and the conduction band offset(CBO)was 2.70 eV(2.81 eV).Furthermore,the VBO(CBO)at bulk WS_(2)/SiO_(2)interface is found to be about 0.48 eV(0.33 eV)larger due to the interlayer orbital coupling and splitting of valence and conduction band edges.Therefore,the WS_(2)/SiO_(2)heterostructure has a Type I energy-band alignment.The band offsets obtained experimentally and theoretically are consistent except the narrower theoretical bandgap of SiO_(2).The theoretical calculations further reveal a binding energy of 75 meV per S atom and the totally separated partial density of states,indicating a weak interaction and negligible Fermi level pinning effect between WS_(2)monolayer and SiO_(2)surface.Our combined experimental and theoretical results provide proof of the sufficient VBOs and CBOs and weak interaction in 2D WS_(2)/SiO_(2)heterostructures.

Adsorption of fluoride on clay minerals and their mechanisms using X-ray photoelectron spectroscopy

This research investigates the adsorptionmechanisms of fluoride(F)on four clay minerals(kaolinite,montmorillonite,chlorite,and illite)underdifferent F^(-)concentrations and reaction times by probingtheir fluoride superficial layer binding energies and elementcompositions using X-ray photoelectron spectroscopy(XPS).At high F^(-)concentrations(C_(0)=5-1000 mg·L^(-1)),the amount of F^(-)adsorbed(Q_(F)),amount of hydroxidereleased by clay minerals,solution F^(-)concentration,andthe pH increase with increasing C_(0).The increases areremarkable at C_(0)>50 mg·L^(-1).The QF increases significantlyby continuously modifying the pH level.At C_(0)<5-100 mg·L^(-1),clay minerals adsorb H+to protonatealuminum-bound surface-active hydroxyl sites in thesuperficial layers and induce F^(-)binding.As the C_(0)increases,F^(-),along with other cations,is adsorbed toform a quasi-cryolite structure.At C_(0)>100 mg·L^(-1),newminerals precipitate and the product depends on the criticalAl^(3+)concentration.At[Al^(3+)]>10^(-11.94)mol·L^(-1),cryoliteforms,while at[Al^(3+)]<10^(-11.94)mol·L^(-1),AlF_(3) is formed.At low C_(0)(0.3-1.5 mg·L^(-1)),proton transfer occurs,andthe F^(-)adsorption capabilities of the clay minerals increasewith time.

Investigation of the sodium storage mechanism of iron fluoride hydrate cathodes using X-ray absorption spectroscopy and mossbauer spectroscopy

Elucidation of a reaction mechanism is the most critical aspect for designing electrodes for highperformance secondary batteries.Herein,we investigate the sodium insertion/extraction into an iron fluoride hydrate(FeF_(3)·0.5H_(2)O)electrode for sodium-ion batteries(SIBs).The electrode material is prepared by employing an ionic liquid 1-butyl-3-methylimidazolium-tetrafluoroborate,which serves as a reaction medium and precursor for F^(-)ions.The crystal structure of FeF_(3)·0.5H_(2)O is observed as pyrochlore type with large open 3-D tunnels and a unit cell volume of 1129A^(3).The morphology of FeF_(3)·0.5H_(2)O is spherical shape with a mesoporous structure.The microstructure analysis reveals primary particle size of around 10 nm.The FeF_(3)·0.5H_(2)O cathode exhibits stable discharge capacities of 158,210,and 284 mA h g^(-1) in three different potential ranges of 1.5-4.5,1.2-4.5,and 1.0-4.5 V,respectively at 0.05 C rate.The specific capacities remained stable in over 50 cycles in all three potential ranges,while the rate capability was best in the potential range of 1.5-4.5 V.The electrochemical sodium storage mechanism is studied using X-ray absorption spectroscopy,indicating higher conversion at a more discharged state.Ex-situ M?ssbauer spectroscopy strengthens the results for reversible reduction/oxidation of Fe.These results will be favorable to establish high-performance cathode materials with selective voltage window for SIBs.

Energy-dispersive X-ray Spectroscopy for the Quantitative Analysis of Pyrite Thin Specimens

To explore ways to improve the accuracy of quantitative analysis of samples in the micrometer to nanometer range of magnitudes,we adopted analytical transmission electron microscopy(AEM/EDS)for qualitative and quantitative analysis of pyrite materials.Additionally,the k factor of pyrite is calculated experimentally.To develop an appropriate non-standard quantitative analysis model for pyrite materials,the experimentally calculated k factor is compared with that estimated from the non-standard quantitative analytical model of the instrument software.The experimental findings demonstrate that the EDS attached to a TEM can be employed for precise quantitative analysis of micro-and nanoscale regions of pyrite materials.Furthermore,it serves as a reference for improving the results of the EDS quantitative analysis of other sulfides.

Exploring battery material failure mechanisms through synchrotron X-ray characterization techniques

Rechargeable battery cycling performance and related safety have been persistent concerns.It is crucial to decipher the capacity fading induced by electrode material failure via a range of techniques.Among these,synchrotron-based X-ray techniques with high flux and brightness play a key role in understanding degradation mechanisms.In this comprehensive review,we summarize recent advancements in degra-dation modes and mechanisms that were revealed by synchrotron X-ray methodologies.Subsequently,an overview of X-ray absorption spectroscopy and X-ray scattering techniques is introduced for charac-terizing failure phenomena at local coordination atomic environment and long-range order crystal struc-ture scale,respectively.At last,we envision the future of exploring material failure mechanism.

Core-level spectroscopy of the photodissociation process of BrCN molecule

Fewest-switches surfacing hopping(FSSH) simulations have been performed with the high-level multi-reference electronic structure method to explore the coupled electronic and nuclear dynamics upon photoexcitation of cyanogen bromide(BrCN). The potential energy surfaces(PES) of BrCN are charted as functions of the Jacobi coordinates(R, θ). An indepth examination of the FSSH trajectories reveals the temporal dynamics of the molecule and the population changes of the lowest twelve states during BrCN's photodissociation process, which presents a rich tapestry of dynamical information.Furthermore, the carbon K-edge x-ray absorption spectroscopy(XAS) is calculated with multi-reference inner-shell spectral simulations. The rotation of the CN fragment and the elongation of the C–Br bond are found to be the reason for the peak shifting in the XAS. Our findings offer a nuanced interpretation for inner-shell probe investigations of BrCN, setting the stage for a deeper understanding of the photodissociation process of cyanogen halides molecules.