Structural feature and electronic property of an (8, 0) carbon--silicon carbide nanotube heterojunction

A supercell of a nanotube heterojunction formed by an (8, 0) carbon nanotube (CNT) and an (8, 0) silicon carbide nanotube (SiCNT) is established, in which 96 C atoms and 32 Si atoms are included. The geometry optimization and the electronic property of the heterojunction are implemented through the first-principles calculation based on the density functional theory (DFT). The results indicate that the structural rearrangement takes place mainly on the interface and the energy gap of the heterojunction is 0.31eV, which is narrower than those of the isolated CNT and the isolated SiCNT. By using the average bond energy method, the valence band offset and the conduction band offset are obtained as 0.71 and --0.03eV, respectively.     

Experimental determination of valence band offset at PbTe/Ge(1 0 0) interface by synchrotron radiation photoelectron spectroscopy

The band offset at the interface of PbTe/Ge (1 0 0) heterojunction was studied by the synchrotron radiation photoelectron spectroscopy. A valence band offset of ΔE_V = 0.07 ± 0.05 eV, and a conduction band offset of ΔE_C = 0.27 ± 0.05 eV are concluded. The experimental determination of the band offset for the PbTe/Ge interface should be beneficial for the heterojunction to be applied in new optoelectronic and electronic devices.     

多通道相位图像的改进型自适应重建算法

自适应重建(Adaptive Reconstruction,AR)算法被广泛应用于磁共振图像的多通道合并问题上.AR算法不需要直接采集各个线圈的灵敏度信息,而是通过通道间信号及噪声相关矩阵,估算出各个通道的灵敏度,从而保证了合并的幅值图像具有较高的信噪比(Signal-to-Noise Ratio,SNR).然而,由于AR算法没有针对相位图像的合并问题进行优化,导致重建出的相位图像具有不确定性.另外,受各通道之间相位偏移及低信噪比相位图像的影响,重建结果可能包含伪影.该文提出了一种改进型AR算法,估算并移除了各通道之间的相位偏移,同时对多通道数据的相位进行质量评估及通道重排,用以进行后续自适应重建.仿体及在体实验表明,该方法可以有效提升AR算法稳定性、消除重建图像中存在的伪影,同时保持合并后幅值图像及相位图像的高信噪比.     

平均键能模型的物理基础及该模型的应用

平均键能模型是一种建立在数值基础上的用来确定半导体异质界面能带偏移的模型方法。本文首先对这一模型方法的物理基础进行了理论分析,并给予其完整的物理解释。通过与TB“pinned”模型、介电隙能级(DME)模型以及电中性点(CNP)模型的比较,揭示了各模型之间的相互关系,并分析了平均键能模型的优点及其局限性。在此基础上,本文应用这一模型方法对二十七种异质界面的价带偏移值进行了全面的计算,并对结果进行了广泛的分析和比较。结果表明:(1)阳离子浅d轨道是影响价带偏移理论值的一个重要因素;(2)界面偶极子势是决定异质界面价带偏移值的一个关键要素;(3)在与实验的比较上,平均键能模型的准确性优于几种其它的模型方法;(4)平均键能模型不适用于不具有sp³杂化特性的材料系统。     

Energy band alignment of SnO2/SrTiO3 epitaxial heterojunction studied by X‐ray photoelectron spectroscopy

(200) SnO₂//(111) SrTiO₃ (STO) epitaxial heterojunctions were fabricated using the laser molecular epitaxy technique. Sharp junction interface was confirmed by the high‐resolution transmission electron microscopy. The valence band offset and conduction band offset of the SnO₂/STO heterojunction were determined to be 0.85 ± 0.20 and 0.45 ± 0.20 eV using XPS, respectively. It is found that a type‐II band alignment forms at the SnO₂/STO interface. Copyright © 2015 John Wiley & Sons, Ltd.     

Coupled ultrathin InAs layers in GaAs as a tool for the determination of band offsets

We have determined the band offsets at the highly strained InAs/GaAs heterointerface by photoluminescence excitation (PLE) measurements of the symmetric and antisymmetric states in two coupled ultrathin InAs layers embedded in a GaAs matrix. The conduction band offset ΔE_ccould be separated from the valence band offsets, since in a 32 monolayer (ML) barrier sample, the splitting between the heavy-hole exciton transitions is solely determined by ΔE_c. Knowing ΔE_c, the heavy-hole (hh) and light-hole (lh) band offsets ΔE_hhand ΔE_lhcould subsequently be determined from the coupling-induced shift and splitting in samples with a 16, 8 and 4 ML barrier. We find a conduction band offset of 535 meV, a conduction band offset ratio ofQ_c= 0.58 and a strain induced splitting between the hh and lh subbands of 160 meV.     

Semiempirical tight-binding modelling of III-N-based heterostructures

In this work, we present a second nearest neighbour sp³s^* semi-empirical tight-binding theory to calculate the electronic band structure of heterostructures based on group III-N binary semiconductors and their ternaries. The model Hamiltonian includes the second nearest neighbour (2nn) interactions, the spin–orbit splitting and the nonlinear variations of the atomic energy levels and the bond length with ternary mole fraction. Using this sp³s^* tight-binding approach, we investigated the electronic band structure of Al_1−xGa_xN/GaN and In_1−xGa_xN/GaN heterostructures as a function of composition and interface strain for the entire composition range (0≤x≤1). There is an excellent agreement between the model predictions and experiment for the principal bandgaps at Γ, L and X symmetry points of the Brillouin zone for AlN, GaN and InN binaries and Al_1−xGa_xN and In_1−xGa_xN ternaries. The model predicts that the composition effects on the valence band offsets is linear, but on the conduction band offsets is nonlinear and large when the interface strain and deformation potential is large.     

Synchrotron radiation photoemission studies of the pentacene—Ag/Si(1 1 1) √3 × √3 interface

The interaction of monolayer coverages of pentacene with the √3 × √3 silver terminated Si(1 1 1) surface has been studies by high resolution core level and valence band photoemission spectroscopies. Core level Si 2p spectra reveal that there is only a very weak interaction between the pentacene and the underlying silicon, however, there is evidence of Fermi level movement. Valence band spectra acquired with both s and p polarised light indicate that for the surface coverages investigated, the molecular layers are oriented parallel to the plane of the surface. These results are in agreement with recent scanning tunneling microscopy (STM) studies which indicated that the pentacene molecules form highly ordered layers with the plane of the molecule parallel to the surface. Changes in the workfunction and Fermi level movements have been used to determine the energy level alignment at the interface. A 0.35 eV interface dipole forms between the pentacene and the silver terminated Si(1 1 1) surface within a two monolayer deposition. Photoemission measurements of the energy level alignment at the interface reveal that there is almost no barrier to charge injection from the conduction band of the semiconductor to the lowest unoccupied molecular orbital (LUMO) of the pentacene molecule.     

L3中心径迹室顶点位置分辨的改进

运用两种方法对L3中心任迹漂移室的顶点位置分辨进行了改进,一种是利用高能量分辨的电子和高动量分辨的μ子测量,限定轻子径迹的曲率半径,对径迹进行重新拟合;另一种是对中心径迹室每半边单元的径迹零位置位移进行校正.结合两种改进方法将轻子的顶点位置分辨由原来的137μm提高到60μm.     

Interfacial properties of 2D WS2 on SiO2 substrate from X-ray photoelectron spectroscopy and first-principles calculations

Two-dimensional (2D) WS₂ films were deposited on SiO₂ 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 WS₂/SiO₂ 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 WS₂/SiO₂ 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 WS₂/SiO₂ heterostructure has a Type I energy-band alignment. The band offsets obtained experimentally and theoretically are consistent except the narrower theoretical bandgap of SiO₂. 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 WS₂ monolayer and SiO₂ surface. Our combined experimental and theoretical results provide proof of the sufficient VBOs and CBOs and weak interaction in 2D WS₂/SiO₂ heterostructures.