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.

XPS Studies on Electroless As-Deposited and Annealed Ni-P Films

Electroless deposition has been used to deposit Ni-P films on glass slides using the reducing agent sodium hypophosphite. This has been done with a purpose to use Ni-P films as back contact for silicon carbide radiation detectors. By keeping deposition time, temperature, pH and concentration of the precursor solution constant, the film deposition has been done. XPS studies were done to analyze the composition and stoichiometry of Ni-P thin films.

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.

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.

XPS表面分析技术在生物医用金属材料研究中的应用

利用先进表征技术对生物医用金属材料的表面性质进行分析,并揭示其表界面与机体的相互作用机理至关重要。X射线光电子能谱(X-ray photoelectron spectroscopy,XPS)作为一种强有力的表面分析技术,可以高灵敏度、高分辨率地对材料表面元素种类和价态进行定性、半定量分析,并能结合离子束溅射、角分辨深度剖析获得材料表面层的纵深分布信息,已被广泛应用于生物医用金属材料研究。基于此,首先介绍了XPS的原理和特点;其次,根据生物医用金属材料的分类和研究领域,重点探讨了XPS表面分析技术在医用不锈钢、医用钴基合金、医用钛及其合金、医用镁合金的设计制造、表面改性及表界面表征等方面的应用;再次,通过总结上述工作的优势与不足,进一步阐明了XPS表面分析技术在小面积、化学成像、角分辨、原位测试、价带谱、同步辐射激发源等多种功能方面的应用潜力;最后,对XPS技术助力新型生物医用金属材料的开发和应用提出了展望和建议。

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.

XPS Study of Electroless Deposited Sb2Se3 Thin Films for Solar Cell Absorber Material

As a thin film solar cell absorber material, antimony selenide (Sb2Se3) has become a potential candidate recently because of its unique optical and electrical properties and easy fabrication method. X-ray photoelectron spectroscopy (XPS) was used to determine the stoichiometry and composition of electroless Sb2Se3 thin films using depth profile studies. The surface layers were analyzed nearly stoichiometric. But the abundant amount of antimony makes the inner layer electrically more conductive.

Depth Profile Study of Electroless Deposited Sb2S3 Thin Films Using XPS for Photovoltaic Applications

Sb2S3 has gained tremendous research recently for thin film solar cell absorber material because of their easy synthesis, unique electrical and optical properties. The stoichiometry and composition of electroless Sb2S3 thin films were analyzed using XPS depth profile studies. The surface layers were found nearly stoichiometric. On the other hand, the inner layer was rich in antimony composition making it more conductive electrically.

Investigation of Sprayed Lu2O3 Thin Films Using XPS

Spray pyrolysis method was used to deposit Lutetium Oxide (Lu2O3) thin films using lutetium (III) chloride as source material and water as oxidizer. Annealing was carried out in argon atmosphere at 450°C for 60 minutes of the films. To investigate the composition and stoichiometry of sprayed as-deposited and annealed Lu2O3 thin films, depth profile studies using X-ray photoelectron spectroscopy (XPS) was done. Nearly stoichiometric was observed for both annealed and as-deposited films in inner and surface layers.

XPS Depth Profile Study of Sprayed Ga2O3 Thin Films

Ga2O3 thin films were fabricated by spray pyrolysis method using gallium acetylacetonate as source material and water as oxidizer. The films were annealed at 450°C for 60 minutes in argon atmosphere. X-ray photoelectron spectroscopy (XPS) depth profile studies were carried out to analyze the stoichiometry and composition of sprayed as-deposited and annealed Ga2O3 thin films. Surface layers and the inner layers of as-deposited and annealed films were found nearly stoichiometric.

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.

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.

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.

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.

Structure Analysis of Needle-like Copper Tantalum Trisulfide Crystals by XPS and Raman Spectroscopy

High-quality needle-like CuTaS3 single crystals have been synthesized through a chemical vapor transport（CVT） process.Crystallographic data show the special double chains of edge-sharing TaS6 octahedra.The detailed XPS analysis of CuTaS3 was undertaken and the valence states can be described by Cu＋Ta5＋3S2-.In addition,CuTaS3 crystals were characterized with Raman spectroscopy.

MoO_3电致变色薄膜的XPS研究

Molybdenum oxide films were fabricated successfully by spin coating from Li＋- doped peroxo- polymolybdate solution via sol- gel technique.Their electrochemical and electrochromic properties were investigated by cyclic voltammetry and in- situ UV transmittance measurements.The results showed that the films possessed excellent electrochemical stability and reversibility.The electrochromic mechanism of the MoO3 was discussed by using results obtained from X- ray photoelectron spectroscopy (XPS).The results showed that the most part of the Mo6＋ in MoO3 film was reduced to Mo5＋ and Mo4＋ ions during the Li＋ intercalation process,Mo4＋ was oxidized to Mo5＋ and part of Mo5＋ was oxidized to Mo6＋ again during the Li＋ deintercalation process.So it was considered that Mo4＋ ions existed in the colored MoO3 films.

碳化钼催化剂的XPS研究

用程序升温碳化法在ＣＨ４／Ｈ２气流中，由前驱体ＭｏＯ２／Ｃ出发，制备了活性炭担载的高分散Ｍｏ２Ｃ／Ｃ催化剂，并用ＸＰＳ和ＸＲＤ等方法考察了制备温度、钼含量、钝化处理和氢还原活化对催化剂表面状态的影响，６８０℃碳化制得的具有高甲烷活性的Ｍｏ２Ｃ／Ｃ催化剂表面钼中，以Ｍｏ４＋组分为主。Ｃ１ｓ单峰位于２８４．５ｅＶ，未发现反映Ｃ－Ｍｏ键合的低结合能的Ｃ１ｓ峰。６００℃氢还原后，表面的Ｏ／Ｍｏ原子比仍在０．４～０．５之间。结合其他常规测试结果，对表面活性中心进行了初步的推测。

用XPS研究钢筋钝化膜和C1^-对钝化膜的影响

采用光电子能谱(XPS)研究钢筋钝化膜的组成与结构,以及氯离子对钝化膜的影响。结果表明,在本实验条件下钢筋钝化膜为双层结构,外层以γ-FeOOH为主,内层主要为FeO;氯离子对胶的破坏过程可能是先在钝化膜表面吸附,然后穿透到膜中,在铁/氧化物界面即膜的内层形成FeCl_2,而使钝化膜局部溶解;复合缓蚀剂的加入使钢筋钝化膜表面γ-FeOOH的含量增大,膜中夹杂一定深度的有机铵盐,硅酸盐只在表面沉积。

不同表面状态镀锡钢板铬酸盐钝化膜中铬元素的XPS分析

用X射线光电子能谱(X-ray photoelectron spectroscopy,XPS)分析的方法,对铬酸盐钝化镀锡钢板的正常表面及缺陷点处铬元素的含量、价态以及由铬元素组成的化合物进行了研究。用超声波的方法对铬酸盐钝化镀锡钢板进行处理后,研究了超声波处理对缺陷处的铬元素的含量、价态的影响。结果表明,钝化膜中主要含有Cr,O,Sn元素。镀锡铬酸盐钝化膜中正常表面的铬元素主要是以Cr(OH)3,Cr单质以及Cr2O3的形态存在。在对镀锡板表面进行阴极电解钝化的过程中,Cr(Ⅵ)发生了转化,价态降低。在缺陷处,除了有Cr(OH)3和Cr2O3以外,还有微量的Cr(Ⅵ)存在。在缺陷处铬元素的含量低于正常表面,在超声波清洗处理后,缺陷处铬元素的含量明显低于不经超声波清洗的含量。施加的超声波因产生强烈的洗脱作用,使吸附在缺陷处的微量的Cr(Ⅵ)消失。