Two dimensional GeO2/MoSi2N4 van der Waals heterostructures with robust type-II band alignment

Constructing two-dimensional (2D) van der Waals heterostructures (vdWHs) can expand the electronic and optoelectronic applications of 2D semiconductors. However, the work on the 2D vdWHs with robust band alignment is still scarce. Here, we employ a global structure search approach to construct the vdWHs with monolayer MoSi₂N₄ and wide-bandgap GeO₂. The studies show that the GeO₂/MoSi₂N₄ vdWHs have the characteristics of direct structures with the band gap of 0.946 eV and type-II band alignment with GeO₂ and MoSi₂N₄ layers as the conduction band minimum (CBM) and valence band maximum (VBM), respectively. Also, the direct-to-indirect band gap transition can be achieved by applying biaxial strain. In particular, the 2D GeO₂/MoSi₂N₄ vdWHs show a robust type-II band alignment under the effects of biaxial strain, interlayer distance and external electric field. The results provide a route to realize the robust type-II band alignment vdWHs, which is helpful for the implementation of optoelectronic nanodevices with stable characteristics.     

The Ag M5N45N45 Auger photoelectron coincidence spectra of disordered Ag0.5Pd0.5 alloy

An effect of disorder broadening (DB) on the Ag M₅N₄₅N₄₅ Auger spectra in the random substituted Ag_0.5Pd_0.5 has been investigated by Auger photoelectron coincidence spectroscopy (APECS). Data were collected for the Ag M₅N₄₅N₄₅ Auger line coincident with the Ag 3d_5/2 photoelectron line (and its higher and lower binding energy sides). It is shown that the broadening of the Ag M₅N₄₅N₄₅ line is directly associated with the presence of disorder broadening of the Ag 3d_5/2 photoelectron line. The APECS experiment is used to demonstrate the broadening in a novel way.     

Rydberg原子nS1/2→(n+1)S1/2双光子激发EIT-AT光谱

主要研究了热原子蒸气池中铯Rydberg原子nS_1/2→(n+1)S_1/2微波耦合的双光子光谱.铯原子基态(6S_1/2)、第一激发态(6P_3/2)、Rydberg态(69S_1/2)形成阶梯型三能级系统,弱探测光作用于基态到激发态6S_1/2→6P_3/2的跃迁,强耦合光则作用于6P_3/2→69S_1/2的Rydberg跃迁形成电磁感应透明(EIT)效应,实现对Rydberg原子的光学探测.频率fMW=11.735 GHz的微波场耦合69S_1/2→70S_1/2的Rydberg跃迁,形成微波双光子光谱.利用EIT-AT分裂光谱研究微波电场强度对双光子光谱的影响.研究表明:在强微波场作用时,EIT-AT分裂与微波场功率成正比,而弱微波场时的EIT-AT分裂与微波场功率成非线性依赖关系,理论计算与实验测量结果相一致.本文的研究对微波电场的精密测量具有一定的指导意义.     

第一性原理研究O和S掺杂的石墨相氮化碳(g-C_3N_4)_6量子点电子结构和光吸收性质

利用密度泛函和含时密度泛函理论研究了氧(O)和硫(S)原子掺杂的石墨相氮化碳(g-C_3N_4)_6量子点的几何、电子结构和紫外-可见光吸收性质.结果表明:掺杂后(g-C_3N_4)_6量子点杂质原子周围的C-N键长发生了一定的改变,最高电子占据分子轨道-最低电子未占据分子轨道(HOMO-LUMO)能隙显著减小.形成能的计算表明O原子取代掺杂的(g-C_3N_4)_6量子点体系更稳定,且O原子更易取代N3位点,而S原子更易取代N8位点.模拟的紫外-可见电子吸收光谱表明,O和S原子的掺杂改善了(g-C_3N_4)_6量子点的光吸收,使其吸收范围覆盖了整个可见光区域,甚至扩展到了红外区.而且适当的杂质浓度使(g-C_3N_4)_6量子点光吸收在强度和范围上都得到明显改善.通过O和S掺杂的比较,发现二者在可见光区对(g-C_3N_4)_6量子点的光吸收有相似的影响,然而在长波长区域二者的影响有明显差异.总体而言,O掺杂要优于S掺杂对(g-C_3N_4)_6量子点光吸收的影响.     

The interaction of Cu and S2 with aluminum and alumina surfaces: a comparative study

The bonding interactions between Cu and Al are much stronger than those between Cu and Al₂O₃. Cu atoms supported on alumina show a narrow 3d band with a centroid shifted 0.35 eV with respect to that of the 3d band in bulk metallic Cu. In contrast, Cu atoms deposited on aluminum exhibit shifts of 1.3–1.6 eV in the centroid of the 3d band. Similar differences are observed when comparing the behavior of Ag and Pt overlayers on alumina and aluminum. The d band shifts on the oxide substrate are in the order of 0.3–0.4 eV, whereas on the metal substrate they vary from 0.8 to 2.0 eV. These trends are explained in terms of a simple model that takes into account changes in the energy of the Al(3s, 3p) bands when going from metallic aluminum to alumina. The sticking coefficient of S₂ on alumina surfaces is at least one order of magnitude smaller than on aluminum, a difference that also reflects variations in the position of the Al(3s,3p) bands. Submonolayer coverages of Cu do not produce significant changes in the electronic properties of Al₂O₃. In contrast, the deposition of small amounts of sulfur (0.1 ML) induces a substantial reduction (0.4–0.5 eV) in the binding energies of the O KVV, O 1s and Al 2p features of alumina. This is consistent with a transfer of electrons from alumina into the S atoms that produces a transformation similar to a change from n-type to p-type semiconductors. The reactivity of Cu/Al₂O₃ surfaces toward sulfur is much larger than that of pure Al₂O₃ surfaces. Cu clusters supported on alumina react with S₂ to form CuS_x compounds that decompose at temperatures between 850 and 1100 K.     

Growth and magnetism of Ni nanoparticles in Ni/Al2O3/Si or Si3N4 multilayers

We report on the fabrication of Ni/Al₂O₃/Si and textured Ni/Al₂O₃/Si₃N₄ multilayers containing Ni nanoparticles that exhibit significantly improved results. The secondary phases arising from thermal reaction between Ni and Si can be remarkably suppressed with increasing layers of Al₂O₃ and deposition of Ni/Al₂O₃ multilayers on Si₃N₄ substrates. Atomic force microscopy shows the formation of large as well as nanoclusters of Ni when grown on Si, whereas textured Ni nanoparticles are formed on Si₃N₄ substrates. The magnetization measurements on Ni/Al₂O₃/Si containing a single buffer layer of Al₂O₃ shows higher coercivity field with magnetic nanowire-like behavior, whereas with several Al₂O₃ alternate layers almost a superparamagnetic-like behavior is observed. However, significantly improved magnetic hysteresis was observed in textured Ni/Al₂O₃/Si₃N₄ multilayers due to preferred alignment of Ni nanocrystallites.     

高分辨电子显微镜研究α-Si3N4晶格缺陷

对于用MgO和LiF作为添加剂以热压法制备的α-Si₃N₄进行高分辨电子显微镜观察时,发现结构缺陷。观察到在三晶粒晶界处有分相现象,这表明晶界玻璃相化学成分不均匀。在晶粒中,由晶格变形和(100)晶面位移所引起应力区域时有发现。在有些区域晶格变形是如此严重,以致晶胞的六方对称性都失掉了。晶格的形变可借助于(100)晶面间距与正常值6.771?的偏离加以衡量。用高分辨电子显微镜,我们发现α-Si₃N₄存在辐射损伤,这可能 关键词：     

紫外波段SiO2/Si3N4介质膜分布式布拉格反射镜的制备与研究

采用光学传递矩阵方法设计了紫外波段SiO₂/Si₃N₄介质膜分布式布拉格反射镜, 并利用等离子体增强化学气相沉积技术在蓝宝石(0001)衬底上制备了SiO₂/Si₃N₄介质膜分布式布拉格反射镜. 光反射测试表明, 样品反射谱的峰值波长仅与理论模拟谱线相差10 nm, 并随着反射镜周期数的增加而蓝移. 由于SiO₂与Si₃N₄具有相对较大的折射率比, 因而制备的周期数为13的样品反射谱的峰值反射率就已大于99%. 样品反射谱的中心波长为333 nm, 谱峰的半高宽为58 nm. 样品截面的扫描电子显微镜和表面的原子力显微镜测量结果表明, 样品反射谱的中心波长蓝移是由子层的层厚和界面粗糙度的变化引起的. X射线反射谱表明,子层界面过渡层对于反射率的影响较小, 并且SiO₂膜的质量比Si₃N₄差, 也是造成反射率低于理论值的原因之一.     

SrNb2O6-NaNbO3-LiNbO3赝三元系相图的研究

本文用X射线衍射、热处理及差热分析等方法测定了SrNb₂O₆-NaNbO₃-LiNbO₃赝三元系的室温截面及相应的SrNb₂O₆-NaNbO₃,SrNb₂O₆-LiNbO₃和NaNbO₃-LiNbO₃等三个赝二元系相图;粗略地研究了Sr_0.42Na_0.16NbO₃-LiNbO₃系的纵截面;含5mol％LiNbO₃及10mol％LiNbO₃的SrNb₂O₆-NaNbO₃的纵截面。确定了室温Sr₂Na(NbO₃)₅(以下略为S₂N)相为四方钨青铜结构。其点阵常数为a=12.36?,c=3.906?.LiNbO₃在S₂N相内的溶解度可达～10mol％,当LiNbO₃含量超过5mol％时,S₂N相畸变为S₂N′相。S₂N′相为正交晶系。实验确定室温S₂N(S₂N′)相系亚稳相。在900-1100℃长时间退火即分解为SrNb₂O₆和以NaNbO₃为基的固溶体的混合物。 关键词：     

Photoelectron spectroscopy measurements of the valence band structures of polymerized thin films of C60 and La0.1C60

The electronic valence band structures of polymerized thin films of C₆₀ and La_0.1C₆₀ have been studied by using ultra-violet photoelectron spectroscopy. Additionally, the films have been characterized by using Raman spectroscopy, X-ray photoelectron spectroscopy, and X-ray diffraction. The valence band of the C₆₀ film shows major peaks at binding energies of 2.6, 7.2, 10.3, and 12.6 eV. In the case of the doped film, we observe (i) an additional peak with a binding energy of 13.7 eV, (ii) evidence for redistribution of the density of electronic states due to hybridization between the 5d orbitals of La and the C₆₀ cage, and (iii) significantly higher density of the electronic states near the Fermi energy. The valence band spectra of the doped film are in good agreement with recent results of the density functional theory that support strong hybridization between the d-valence orbitals of La and the C₆₀ cage.     

Vibrational modes in ZnAl2S4 and CdIn2S4 crystals

Infrared reflectivity spectra and Raman scattering of the ZnAl₂S₄ and CdIn₂S₄ crystals have been investigated. Reflectivity spectra contours were calculated and phonon parameters and dielectric constants were determined. Effective charges for the Zn, Cd, In and S ions of these materials were determined.     

正磷酸盐晶体Ba3(PO4)2和Sr3(PO4)2高温拉曼光谱研究

测量了碱土金属正磷酸盐Ba₃(PO₄)₂和Sr₃(PO₄)₂常温及高温拉曼光谱, 对拉曼振动模式进行指认, 并分析了晶体拉曼振动光谱及晶体结构在高温下的变化. 在温度升高的过程中, 拉曼振动频率向低频移动且振动峰宽度展宽, 晶体中的P-O平均键长随温度升高而变长, 但O-P-O的键角并未发生变化. 晶体在900 ℃以下无结构相变发生. 关键词： 3(PO₄)₂和Sr₃(PO₄)₂')" href="#">Ba₃(PO₄)₂和Sr₃(PO₄)₂ 高温拉曼光谱 振动模式 高温结构     

钙钛矿(C6H5CH2NH3)2PbBr4拉曼光谱研究

运用激光拉曼光谱实验和密度泛函理论计算研究了450～1 700 cm-1光谱范围内有机-无机杂化钙钛矿材料(C₆H₅CH₂NH₃)₂PbBr₄的振动模式特性。对比实验所得拉曼光谱和理论计算所得拉曼光谱,发现密度泛函理论计算可以很好的模拟(C₆H₅CH₂NH₃)₂PbBr₄有机部分的分子振动模式。同时通过比较分析密度泛函理论计算和参考文献,对450～1 700 cm-1光谱范围内的拉曼峰的分子振动模式进行了初步的归属,并发现该光谱范围内的拉曼峰主要是由(C₆H₅CH₂NH₃)₂PbBr₄分子中有机部分振动所产生的。     

Computational study on the half-metallicity in transition metal–oxide-incorporated 2D g-C3N4 nanosheets

In this study, based on the first-principles calculations, we systematically investigated the electronic and magnetic properties of the transition metal–oxide-incorporated 2D g-C₃N₄ nanosheet (labeled C₃N₄– TM–O, TM= Sc–Mn). The results suggest that the TM–O binds to g-C₃N₄ nanosheets strongly for all systems. We found that the 2D C₃N₄–TM–O framework is ferromagnetic for TM= Sc, Ti, V, Cr, while it is antiferromagnetic for TM= Mn. All the ferromagnetic systems exhibit the half-metallic property. Furthermore, Monte Carlo simulations based on the Heisenberg model suggest that the Curie temperatures (T_c) of the C₃N₄–TM–O (TM= Sc, Ti, V, Cr) framework are 169 K, 68 K, 203 K, and 190 K, respectively. Based on Bader charge analysis, we found that the origin of the half-metallicity at Fermi energy can be partially attributed to the transfer of electrons from TM atoms to the g-C₃N₄ nanosheet. In addition, we found that not only electrons but also holes can induce half-metallicity for 2D g-C₃N₄ nanosheets, which may help to understand the origin of half-metallicity for graphitic carbon nitride.     

InGaAs/Si3N4 interface obtained in ultrahigh vacuum multipolar plasma: In-situ control by ellipsometry and electrical characterization

A multipolar plasma passivation scheme controlled by in-situ ellipsometry has been developed to produce a high electrical quality InGaAs/Si₃N₄ interface. We have demonstrated the possibility to remove all native oxides at the InGaAs surface by heating the sample at 240°C, then using the action of a multipolar H₂ plasma at 185°C, without optical degradation of the surface. The passivation by a native nitride layer is then performed using a N₂ plasma, and Si₃N₄ is deposited. The treatment induces a reduction of the density of interface states N_ss(E), and also a change of the nature of these interface states as shown by a reduction in the capture cross section σ_n(E).     

铯原子7S1/2态磁偶极超精细常数的测量

在室温下的原子气室中, 基于铯原子6S_1/2-6P_3/2-7S_1/2(852.3 nm+1469.9 nm) 阶梯型能级系统, 利用电光调制器的主频和±1级边带分别产生的三套双共振吸收光谱, 当驱动电光调制器的信号源频率严格等于7S_1/2态超精细分裂的能级间隔时, 三套谱线中的一些超精细跃迁谱线重叠且线宽最窄, 利用这一现象很好地避免了激光器频率扫描时非线性效应的影响, 测量出了7S_1/2 态超精细分裂能级间隔: 2183.72 MHz±0.23 MHz, 并计算出该态的磁偶极超精细常数: A_hfs= 545.93 m MHz±0.06 MHz, 与文献中报道的测量结果一致.     

Electrochemical and structural properties of HT-LiCoO2 and LT-LiCoO2 prepared by the citrate sol-gel method

LT-LiCoO₂ has a slightly modified structure but significantly different electrochemical properties compared to LiCoO₂ prepared at high temperature. In this study, the structure and electrochemical properties of LT-LiCoO₂ have been evaluated using Raman spectroscopy, X-ray absorption spectroscopy (XANES and EXAFS), and electrochemical methods. According to the structural analysis, LT-LiCoO₂ has an intermediate structure between a layered and a spinel structure. The first discharge capacity of LT-LiCoO₂ is 80 mAh/g (100 μA/cm²).     

NH4H2PO4和ND4D2PO4晶体微结构的拉曼光谱研究

本文利用偏振拉曼光谱和第一性原理, 对磷酸二氢铵(NH₄H₂PO₄, ADP)和不同氘含量磷酸二氢铵DADP晶体的晶格振动模式进行了研究. 实验测得了不同几何配置、200–4000 cm^-1范围的偏振拉曼光谱, 分析在不同氘含量条件下921 cm^-1和3000 cm^-1附近拉曼峰的变化. 在ADP晶体中, 基于基本结构单元NH₄⁺ 和H₂PO₄^-基团的振动模, 用第一性原理进行了数值模拟, 进一步明确拉曼峰与晶体中原子振动的对应关系; 通过洛伦兹拟合不同氘含量DADP晶体的拉曼光谱中2000–2600 cm^-1处各峰的变化讨论了DADP 晶体的氘化过程, 结果表明氘化顺序是先NH₄⁺ 基团后H₂PO₄^-基团, 研究结果为今后此类材料的生长和性能优化奠定了基础.     

Alkali-metal(Li,Na, and K)-adsorbed MoSi2N4 monolayer: an investigation of its outstanding electronic,optical, and photocatalytic properties

Single-layer MoSi₂N₄,a high-quality two-dimensional material,has recently been fabricated by chemical vapor deposition.Motivated by this latest experimental work,herein,we apply first principles calculations to investigate the electronic,optical,and photocatalytic properties of alkali-metal(Li,Na,and K)-adsorbed MoSi₂N₄ monolayer.The electronic structure analysis shows that pristine MoSi₂N₄ monolayer exhibits an indirect bandgap(E_g=1.89 eV).By contrast,the bandgaps of one Li-,Na-,and K-adsorbed MoSi₂N₄ monolayer are 1.73 eV,1.61 eV,and 1.75 eV,respectively.Moreover,the work function of MoSi₂N₄ monolayer(4.80 eV)is significantly reduced after the adsorption of alkali metal atoms.The work functions of one Li-,Na-,and K-adsorbed MoSi₂N₄ monolayer are 1.50 eV,1.43 eV,and 2.03 eV,respectively.Then,optical investigations indicate that alkali metal adsorption processes substantially increase the visible light absorption range and coefficient of MoSi₂N₄ monolayer.Furthermore,based on redox potential variations after alkali metals are adsorbed,Li-and Na-adsorbed MoSi₂N₄ monolayers are more suitable for the water splitting photocatalytic process,and the Li-adsorbed case shows the highest potential application for CO₂ reduction.In conclusion,alkali-metal-adsorbed MoSi₂N₄ monolayer exhibits promising applications as novel optoelectronic devices and photocatalytic materials due to its unique physical and chemical properties.     

Picosecond parametric Raman laser based on KGd(WO4)2 crystal

Simultaneous frequency up and down conversion using a biharmonically pumped parametric Raman laser (PRL) based on a KGd(WO₄)₂ (KGW) crystal has been demonstrated experimentally. Collimated beams have been generated for both the 1st anti-Stokes (1AS) at 511 nm and 2nd Stokes (2S) at 579 nm by four-wave parametric Raman interaction. To excite PRL biharmonically, we pumped the KGW crystal with 20 ps pulses at the fundamental 530 nm and its 1st Stokes component at 555 nm. The 1st Stokes pump beam was generated using stimulated Raman scattering in a separate KGW Raman oscillator. The energy conversion efficiencies reached experimentally were 10% for the 2S and 4% for the 1AS.