Theoretical study on InxGa1−xN/GaN quantum dots solar cell

In this work, the structure of In_xGa_1−xN/GaN quantum dots solar cell is investigated by solving the Schrödinger equation in light of the Kronig-Penney model. Compared to p-n homojunction and heterojunction solar cells, the In_xGa_1−xN/GaN quantum dots intermediate band solar cell manifests much larger power conversion efficiency. Furthermore, the power conversion efficiency of quantum dot intermediate band solar cell strongly depends on the size, interdot distance and gallium content of the quantum dot arrays. Particularly, power conversion efficiency is preferable with the location of intermediate band in the middle of the potential well.     

Data analysis method to achieve sub‐10 pm spatial resolution using extended X‐ray absorption fine‐structure spectroscopy

Obtaining sub‐10 pm spatial resolution by extended X‐ray absorption fine structure (EXAFS) spectroscopy is required in many important fields of research, such as lattice distortion studies in colossal magnetic resistance materials, high‐temperature superconductivity materials etc. However, based on the existing EXAFS data analysis methods, EXAFS has a spatial resolution limit of π/2Δk which is larger than 0.1 Å. In this paper a new data analysis method which can easily achieve sub‐10 pm resolution is introduced. Theoretically, the resolution limit of the method is three times better than that normally available. The method is examined by numerical simulation and experimental data. As a demonstration, the LaFe_1–xCr_xO₃ system (x = 0, 1/3, 2/3) is studied and the structural information of FeO₆ octahedral distortion as a function of Cr doping is resolved directly from EXAFS, where a resolution better than 0.074 Å is achieved.     

Separated AlxIn1−xN quantum dots grown by plasma-reactive co-sputtering

Separated Al_xIn_1−xN quantum dots (QDs) embedded in amorphous AlN films have been produced by radio-frequency co-sputtering technique on silicon (1 1 1) and quartz glass substrates. The mean size and density of Al_xIn_1−xN QDs can be conveniently monitored by deposition parameters. Transparent electron microscope, and X-ray diffraction were used to detect the structure of the Al_xIn_1−xN QDs system; field-emission scanning-electron microscope was adopted to measure the surface morphology and anticipate the size of the QDs; X-ray photoelectronic spectroscopy was used to measure the stoichiometric ratios of the QDs.     

GaAs/AlxGa1-xAs球形量子点中的电子结构

详细讨论了GaAs/Al_xGa_1-xAs球形量子点内的单电子束缚能级随量子点半径、Al组分以及外电场的变化规律,并计算了考虑量子点内外电子有效质量不同后对电子能级的修正. 另外,用解析和平面波展开两种方法对球形量子点内的电子能级进行了计算,并对计算结果做了比较,发现它们符合的很好. 结论和方法为量子点的研究和应用提供了有益的信息和指导. 关键词： 球形量子点 解析方法 平面波展开方法 有效质量     

Ternary effects on the optical interface phonons in onion-like GaN/AlxGa1 − xN quantum dots

The interface optical phonons and its ternary effects in onion-like quantum dots are studied by using dielectric continuum model and the modified random-element isodisplacement model. The dispersion relations, the electron–phonon interactions and ternary effects on the interface optical phonons are calculated in the GaN/Al_xGa_1 − xN onion-like quantum dots. The results show that aluminium concentration has important influence on the interface optical phonons and electron–phonon interactions in GaN/Al_xGa_1 − xN onion-like quantum dots. The frequencies of interface optical phonons and electron–phonon coupling strengths change linearly with increase of aluminium concentration in high frequency range, and do not change linearly with increasing aluminium concentration in low frequency range.     

Extended X‐ray absorption fine structure and multiple‐scattering simulation of nickel dithiolene complexes Ni[S2C2(CF3)2]2n (n = −2, −1, 0) and an olefin adduct Ni[S2C2(CF3)2]2(1‐hexene)

A series of Ni dithiolene complexes Ni[S₂C₂(CF₃)]₂ⁿ (n = ?2, ?1, 0) ( 1 , 2 , 3 ) and a 1‐hexene adduct Ni[S₂C₂(CF₃)₂]₂(C₆H₁₂) ( 4 ) have been examined by Ni K‐edge X‐ray absorption near‐edge structure (XANES) and extended X‐ray absorption fine‐structure (EXAFS) spectroscopies. Ni XANES for 1 – 3 reveals clear pre‐edge features and approximately +0.7 eV shift in the Ni K‐edge position for `one‐electron' oxidation. EXAFS simulation shows that the Ni—S bond distances for 1 , 2 and 3 (2.11–2.16 Å) are within the typical values for square planar complexes and decrease by ～0.022 Å for each `one‐electron' oxidation. The changes in Ni K‐edge energy positions and Ni—S distances are consistent with the `non‐innocent' character of the dithiolene ligand. The Ni—C interactions at ～3.0 Å are analyzed and the multiple‐scattering parameters are also determined, leading to a better simulation for the overall EXAFS spectra. The 1‐hexene adduct 4 presents no pre‐edge feature, and its Ni K‐edge position shifts by ?0.8 eV in comparison with its starting dithiolene complex 3 . Consistently, EXAFS also showed that the Ni—S distances in 4 elongate by ～0.046 Å in comparison with 3 . The evidence confirms that the neutral complex is `reduced' upon addition of olefin, presumably by olefin donating the π‐electron density to the LUMO of 3 as suggested by UV/visible spectroscopy in the literature.     

Local structure around In atoms in coherently grown m‐plane InGaN film

The local structure around In atoms in an m‐plane In_0.06Ga_0.94N film coherently grown on a freestanding m‐plane GaN substrate was investigated by polarization‐dependent X‐ray absorption fine‐structure. A step‐by‐step fitting procedure was proposed for the m‐plane wurtzite structure. The interatomic distance for the first nearest neighbour In—N atomic pairs was almost isotropic. For the second nearest In—Ga pairs, the interatomic distances along the m‐ and a‐axes were longer and shorter, respectively, than that in strain‐free virtual crystals as expected for the m‐plane compressive strain. In contrast, the In—Ga interatomic distance in the c‐direction was elongated in spite of the compressive strain, which was explained in terms of the anisotropic atomic structure on the m‐plane. The local strain in the m‐plane film was more relaxed than that in coherently grown c‐plane single quantum wells. A few In atoms were atomically localized in all directions, and thus localized excitonic emission is expected as in the case of c‐plane InGaN.     

Charge redistribution and a shortening of the Fe—As bond at the quantum critical point of SmO1–xFxFeAs

Many researchers have pointed out that there is a quantum critical point (QCP) in the F‐doped SmOFeAs system. In this paper, the electronic structure and local structure of the superconductive FeAs layer in SmO_1–xF_xFeAs as a function of the F‐doping concentration have been investigated using Fe and As K‐edge X‐ray absorption spectroscopy. Experiments performed on the X‐ray absorption near‐edge structure showed that in the vicinity of the QCP the intensity of the pre‐edge feature at the Fe‐edge decreases continuously, while there is a striking rise of the shoulder‐peak at the As edge, suggesting the occurrence of charge redistribution near the QCP. Further analysis on the As K‐edge extended X‐ray absorption fine structure demonstrated that the charge redistribution originates mostly from a shortening of the Fe—As bond at the QCP. An evident relationship between the mysterious QCP and the fundamental Fe—As bond was established, providing new insights on the interplay between QCP, charge dynamics and the local structural Fe—As bond in Fe‐based superconductors.     

A transmission electron microscopy study of composition in Si1− x Ge x /Si (001) quantum dots

A finite-element programme has been developed to model strain relaxation in the case of epitaxial Si_{1? x} Ge _x /Si coherent quantum dots either with or without compositional inhomogeneities. The resulting elastic displacement fields are used to calculate the intensity of dynamical plan view TEM images of such quantum dots. Various types of linear or parabolic compositional inhomogeneities are studied. TEM images of quantum dots with such inhomogeneities are calculated as well as those of quantum dots with a homogeneous composition. They are then compared with experimental images. It is shown how the analysis of the main features of these experimental images (black/white lobes and moiré-like fringes) enables us to determine the conditions in which it is possible to distinguish quantum dots with a homogeneous composition from those with compositional inhomogeneity.     

Surface EXAFS via differential electron yield

Surface‐sensitive analysis via extended X‐ray absorption fine‐structure (EXAFS) spectroscopy is demonstrated using a thickness‐defined SiO₂ (12.4 nm)/Si sample. The proposed method exploits the differential electron yield (DEY) method wherein Auger electrons escaping from a sample surface are detected by an electron analyzer. The DEY method removes local intensity changes in the EXAFS spectra caused by photoelectrons crossing the Auger peak during X‐ray energy sweeps, enabling EXAFS analysis through Fourier transformation of wide‐energy‐range spectral oscillations. The Si K‐edge DEY X‐ray absorption near‐edge structure (XANES) spectrum appears to comprise high amounts of SiO₂ and low Si content, suggesting an analysis depth, as expressed using the inelastic mean free path of electrons in general electron spectroscopy, of approximately 4.2 nm. The first nearest neighbor (Si—O) distance derived from the Fourier transform of the Si K‐edge DEY‐EXAFS oscillation is 1.63 Å. This value is within the reported values of bulk SiO₂, showing that DEY can be used to detect a surface layer of 12.4 nm thickness with an analysis depth of approximately 4.2 nm and enable `surface EXAFS' analysis using Fourier transformation.     

Titanium local structure in tektite probed by X‐ray absorption fine structure spectroscopy

The local structure of titanium in tektites from six strewn fields was studied by Ti K‐edge X‐ray absorption near edge structure (XANES) and extended X‐ray absorption fine structure (EXAFS) in order to provide quantitative data on Ti—O distance and Ti coordination number. The titanium in tektites possessed different coordination environment types. XANES spectra patterns revealed resemblance to high‐temperature TiO₂–SiO₂ glass and TiO₂ anatase. All samples showed that the valence of Ti is 4+. Based on the Ti—O distances, coordination numbers and radial distribution function determined by EXAFS analyses, the tektites were classified into three types: type I, Ti occupies a four‐coordinated tetrahedral site with Ti—O distances of 1.84–1.79 Å; type II, Ti occupies a five‐coordinated trigonal bipyramidal or tetragonal pyramidal site with Ti—O distances of 1.92–1.89 Å; type III, Ti occupies a six‐coordinated octahedral site with Ti—O distances of 2.00–1.96 Å. Although Ti occupies the TiO₆ octahedral site in most titanium minerals under ambient conditions, some tektites have four‐ and five‐coordinated Ti. This study indicated that the local structure of Ti might change in impact events and the following stages.     

Effect of In and Al interdiffusion on electron states and light absorption in InxGa1? x As/AlyGa1? y As quantum dots

A new method of theoretical investigation of the interdiffusion effect on electron states in quantum dots is proposed. The main point of the method is the replacement of the “veritable” confining potential formed due to the diffusion by a model potential, for which the Schr?dinger equation solutions and the energy spectrum are known. In the framework of the proposed method we calculate the positions of edges of the conduction and heavy hole bands and the absorption coefficient of interband transitions depending on the diffusion length in spherical In_xGa_1−x As/Al_yGa_1−y As quantum dots, using the Wood-Saxon potential as a model one. Original Russian Text ? V.N. Mughnetsyan, A.A. Kirakosyan, 2007, published in Izvestiya NAN Armenii, Fizika, 2007, Vol. 42, No. 2, pp. 83–91.     

Analysis of oxygen shell splitting in hydrothermally grown single crystal ThO2(200)

Single crystals of ThO₂ have been synthesized using hydrothermal growth and studied using the X‐ray absorption fine structure (XAFS) technique. The extended X‐ray absorption fine structure (EXAFS) has been extracted from the XAFS and analyzed using a novel, computational Latin hypercube sampling method. The methodology not only confirms the expected space group and crystal structure, it also identifies the origin of a previously reported split O shell. Since EXAFS is a local order analysis technique, the O shell splitting is identified as an O atom occupying an interstitial site. This result is significant for examining O^2– transport in a ThO₂ matrix and corroborating research indicating partial Th 5f occupancy that is similar to hyper‐stoichiometric UO_2+x compounds. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

THz spectroscopy of diluted magnetic semiconductors and semiconductor quantum structures in ultrahigh magnetic fields

Magneto-absorption spectra in ferromagnetic semiconductor In_1−xMn_xAs films and self-organized PbSe/PbEuTe quantum dot superlattices have been studied in the terahertz range at very high magnetic fields up to 500 T. Both heavy hole (HH) and light hole (LH) cyclotron resonance (CR) have been observed in bulk In_1−xMn_xAs thin films with different Mn concentrations. The detailed Landau level calculation in terms of the effective mass approximation well explained the CR peak positions, line shapes and the dependence of the circular polarization of the incident light on the CR spectra. In InMnAs/GaSb heterostructures that have higher ferromagnetic transition temperature (T_c) than the bulk samples, the observed HH and LH cyclotron masses are larger than that in the bulk thin films. We found that the CR peak position and its line shape suddenly change in the vicinity of the ferromagnetic transition temperature, suggesting the change in the electronic structure due to the ferromagnetic transition. Electron CR in PbSe/PbEuTe quantum dots has been observed and it was found that the effective mass of the electrons is considerably modified by the quantum confinement potential and the lattice strain around the dots. A large wavelength dependence of the absorption intensity was observed due to the interference effect of the radiation inside the sample.     

Solid‐phase epitaxy of InOx Ny alloys via thermal oxidation of InN films on yttria‐stabilized zirconia

The characteristics of InO_x N_y alloy films prepared via thermal oxidation of InN epitaxial films with In‐ or N‐polarities grown on nearly lattice‐matched, yttria‐stabilized zirconia (YSZ) substrates are investigated. The InN films were oxidized to InO_x N_y with a gradual change in O/N composition by annealing in air. Structural analysis revealed that the temperature for phase transition from wurtzite structure depends on the polarity of InN, and N‐polar InO_x N_y films can retain their wurtzite structure even at higher temperatures compared with the case of In‐polar films. Furthermore, changes in the valence band structure and optical characteristics of the InO_x N_y alloys take place via thermal oxidation. These results indicate that InO_x N_y grown via thermal oxidation of N‐polar InN on YSZ can be considered as an alloy semiconductor for optoelectronic devices. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

高性能透射式GaAs光电阴极量子效率拟合与结构研究

为了探索高性能透射式GaAs光电阴极的特征结构,对光电阴极量子效率公式进行了光谱反射率与短波截止限的修正,并利用修正后的公式对ITT透射式GaAs光电阴极量子效率(≈43%)曲线进行了拟合,得到拟合相对误差小于5%时的结构参数为:窗口层Ga_1-xAl_xAs的厚度介于0.3-0.5 μm,Al组分x值为0.7,发射层GaAs的厚度介于1.1-1.4 μm.另外,根据拟合结果讨论了均匀掺杂透射式GaAs光电阴极的优化结构参数,如果光电阴极具有0.4 μm厚的Ga_1-xAl_xAs(x=0.7)窗口层和1.1-1.5 μm厚的GaAs发射层,则积分灵敏度可以达到2350 μA/lm以上. 关键词： 透射式GaAs光电阴极 量子效率 积分灵敏度 光学性能     

Influence of the built-in electric field on luminescent properties in self-formed single InxGa1−xN/GaN quantum dots

Based on the framework of effective-mass approximation and variational approach, luminescent properties are investigated theoretically in self-formed wurtzite In_xGa_1−xN/GaN quantum dots (QDs), considering the three-dimensional confinement of electron and hole pair and the strong built-in electric field effects due to the piezoelectricity and spontaneous polarization. The exciton binding energy, the emission wavelength and the oscillator strength as functions of the different structural parameters (the height L and the radius R) are calculated with and without the built-in electric field in detail. The results elucidate that the strong built-in electric field has a significant influence on luminescent properties of In_xGa_1−xN/GaN QDs.     

Electronic properties of multi-quantum dot structures in Cd 1-xZn xS alloy semiconductors

In this paper, we present a theoretical study of the quantized electronic states in Cd_1-xZn_xS quantum dots. The shape of the confining potential, the subband energies and their eigen envelope wave functions are calculated by solving a one-dimensional Schr?dinger equation. Electrons and holes are assumed to be confined in dots having a flattened cylindrical geometry with a finite barrier height at the boundary. Optical absorption measurements are used to fit the bandgap edge of the Cd_1-xZn_xS nanocrystals. An analysis of the electron band parameters has been made as a function of Zn composition. Two main features were revealed: (i) a multiplicity in Cd_1-xZn_xS quantum dots with different crystalline sizes has been found to fit accurately experimental data in the composition range 0 ≤x ≤0.2; (ii) the fit did not, however, show a multiplicity for x higher than 0.4. On the other hand, we have calculated the energy level structure of coupled Cd_1-xZn_xS semiconductor quantum dots using the tight-binding approximation. As is found the Zn composition x = 0.4 is expected to be the most favorable to give rise a superlattice behavior for the Cd_1-xZn_xS quantum dots studied.     

有效质量差异和电场对GaN/AlxGa1-xN球形量子点电子结构的影响

用平面波展开法对GaN/Al_xGa_1-xN球形量子点中类氢杂质态能级随量子点半径、Al组分以及结合能随Al组分的变化规律进行了详细讨论.计算了量子点内外有效质量差异对杂质态能级和结合能的修正,结果表明对于Al组分较高的GaN/Al_xGa_1-xN球形量子点,电子有效质量差异对杂质能级和结合能的修正不能忽略.考虑电子有效质量差异后,进一步具体计算了杂质结合能随量子点半 关键词： 球形量子点 平面波展开法 有效质量     

Quantum critical point in SmO1−xFxFeAs and oxygen vacancy induced by high fluorine dopant

The local lattice and electronic structure of the high‐T_c superconductor SmO_1–xF_xFeAs as a function of F‐doping have been investigated by Sm L₃‐edge X‐ray absorption near‐edge structure and multiple‐scattering calculations. Experiments performed at the L₃‐edge show that the white line (WL) is very sensitive to F‐doping. In the under‐doped region (x≤ 0.12) the WL intensity increases with doping and then it suddenly starts decreasing at x = 0.15. Meanwhile, the trend of the WL linewidth versus F‐doping levels is just contrary to that of the intensity. The phenomenon is almost coincident with the quantum critical point occurring in SmO_1–xF_xFeAs at x? 0.14. In the under‐doped region the increase of the intensity is related to the localization of Sm‐5d states, while theoretical calculations show that both the decreasing intensity and the consequent broadening of linewidth at high F‐doping are associated with the content and distribution of oxygen vacancies.