Direct visualization of structural defects in 2D semiconductors

Direct visualization of the structural defects in two-dimensional (2D) semiconductors at a large scale plays a significant role in understanding their electrical/optical/magnetic properties, but is challenging. Although traditional atomic resolution imaging techniques, such as transmission electron microscopy and scanning tunneling microscopy, can directly image the structural defects, they provide only local-scale information and require complex setups. Here, we develop a simple, non-invasive wet etching method to directly visualize the structural defects in 2D semiconductors at a large scale, including both point defects and grain boundaries. Utilizing this method, we extract successfully the defects density in several different types of monolayer molybdenum disulfide samples, providing key insights into the device functions. Furthermore, the etching method we developed is anisotropic and tunable, opening up opportunities to obtain exotic edge states on demand.     

GaInP/GaAs/Ge三结太阳电池不同能量质子辐照损伤模拟

以GaInP/GaAs/Ge三结太阳电池为研究对象,开展了能量为0.7, 1, 3, 5, 10 MeV的质子辐照损伤模拟研究,建立了三结太阳电池结构模型和不同能量质子辐照模型,获得了不同质子辐照条件下的I-V曲线,光谱响应曲线,结合已有实验结果验证了本文模拟结果,分析了三结太阳电池短路电流、开路电压、最大功率、光谱响应随质子能量的变化规律,利用不同辐照条件下三结太阳电池最大输出功率退化结果,拟合得到了三结太阳电池最大输出功率随位移损伤剂量的退化曲线.研究结果表明,质子辐照会在三结太阳电池中引入位移损伤缺陷,使得少数载流子扩散长度退化幅度随质子能量的减小而增大,从而导致三结太阳电池相关电学参数的退化随质子能量的减小而增大.相同辐照条件下,中电池光谱响应退化幅度远大于顶电池光谱响应退化幅度,中电池抗辐照性能较差,同时中电池长波范围内光谱响应的退化幅度比短波范围更大,表明中电池相关电学参数的退化主要来源于基区损伤.     

Interface and defects engineering for multilayer laser coatings

High-reflective multilayer laser coatings are widely used in advanced optical systems from high power laser facilities to high precision metrology systems. However, the real interface quality and defects will significantly affect absorption/scattering losses and laser induced damage thresholds of multilayer coatings. With the recent advances in the control of coating design and deposition processes, these coating properties can be significantly improved when properly engineered the interface and defects. This paper reviews the recent progress in the physics of laser damage, optical losses and environmental stability involved in multilayer reflective coatings for high power nanosecond near-infrared lasers. We first provide an overview of the layer growth mechanisms, ways to control the microstructures and reduce layer roughness, as well as the nature of defects which are critical to the optical loss and laser induced damage. Then an overview of interface engineering based on the design of coating structure and the regulation of deposition materials reveals their ability to improve the laser induced damage threshold, reduce the backscattering, and realize the desirable properties of environmental stability and exceptional multifunctionality. Moreover, we describe the recent progress in the laser damage and scattering mechanism of nodule defects and give the approaches to suppress the defect-induced damage and scattering of the multilayer laser coatings. Finally, the present challenges and limitations of high-performance multilayer laser coatings are highlighted, along with the comments on likely trends in future.     

Electro-assisted Molecular Assembly Giving Atomic-Scale Catalytic Active-Site Detection

The artificially accurate design of nonmetal electrocatalysts’ active site has been a huge challenge because no pure active species with the specific structure could be strictly controlled by traditional synthetic methods. Species with a multiconfiguration in the catalyst hinder identification of the active site and the subsequent comprehension of the reaction mechanism. We have developed a novel electro-assisted molecular assembly strategy to obtain a pure pentagon ring on perfect graphene avoiding other reconstructed structures. More importantly, the active atom was confirmed by the subtle passivation process as the topmost carbon atom. Recognition of the carbon-defect electrocatalysis reaction mechanism was first downsized to the single-atom scale from the experimental perspective. It is expected that this innovative electro-assisted molecular assembly strategy could be extensively applied in the active structure-controlled synthesis of nonmetal electrocatalysts and verification of the exact active atom.     

紫外熔石英元件高精度低缺陷控形控性制造技术研究进展

传统的紫外熔石英元件加工方法本身会引入各类制造缺陷,需要后期加工来消除前期加工带来的缺陷,限制了熔石英元件的加工质量和加工效率。针对这些问题,课题组提出了采用磁流变、离子束、保形光顺和流体动压抛光等可控柔体加工技术提升熔石英元件的加工效果,并开展了相关研究。主要介绍了课题组在关键技术上取得的重要进展,包括亚纳米精度表面控形制造技术、纳米精度本征表面控性生成方法、熔石英元件高精度低缺陷组合工艺与设备等一系列关键技术。通过探讨关键技术及其发展现状,为未来紫外熔石英元件高精度低缺陷制造技术的发展提供参考。     

Phase field modeling precipitation of β-phase and mechanical properties change in Zr–Nb alloys under neutron irradiation

ABSTRACT

We study microstructure transformation in Zr–Nb system under neutron irradiation and its mechanical properties change under mechanical loads in a form of shear deformation by using phase field methodology. The developed phase field approach takes into account defects dynamics based on reaction rate theory and elastic contribution to study mechanical properties change. A numerical modeling is provided in three stages: sample preparation, irradiation of the prepared sample and mechanical loading of the irradiated sample. A precipitation of β-Niobium particles of the size of several nanometers is discussed. Results of phase field modeling indicate that β-Niobium particles grow slowly during irradiation due to point defects rearrangement. Statistical analysis of dynamics of radiation-induced microstructure transformations is provided. Simulation results of shear deformation of pre-irradiated and post-irradiated alloys are discussed. Maps of local distribution of strain and stress and strain–stress curves are obtained. Results are verified with experimental data.     

Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach

Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.     

初始微观结构缺陷和断裂的温度依赖及相关性

纳米线(NW)结构内的微观结构缺陷对NW的机械性能存在一定的影响。NW断裂位置的预测关系着纳米器件应用的寿命,进而引起了人们的广泛关注。在本工作中,基于统计分析,分别研究了单晶铜纳米线(Cu NW)拉伸过程中出现的断裂位置以及在应力屈服点处产生的初始微观结构缺陷(初始缺陷)的位置对温度的依赖性,进一步探究了两者之间的联系。利用分子动力学(MD)模拟了单晶Cu NW在20~300 K的温度范围内的拉伸状态,共包含6个体系,各温度体系包含300个独立的样本。基于机器学习,采用density-based spatial clustering of applications with noise (DBSCAN)算法,将hexagonal close-packed (hcp)原子划分为各个初始缺陷以进一步确定其位置。统计结果显示,当温度低于50 K时,初始缺陷的位置集中在NW的两端。随着模拟温度的上升,MD模拟结果展现了单晶Cu NW的拉伸过程中的杨氏模量、平均屈服应力、平均势能等机械性能对温度的依赖性。温度的升高进一步促使了更多初始缺陷的产生,并使得初始缺陷的位置由统计分布的两端向中间平均化。与初始缺陷相比,各温度下的断裂位置集中在两端。统计结果表明,模拟的温度范围对NW的断裂位置无明显影响,但对初始缺陷的产生具有明显影响。当温度低于100 K时,初始缺陷的位置分布与断裂位置分布呈现了一致性。由于两者具有不同的温度依赖,其差异随着温度的上升逐渐显现。对不同温度下的微观结构形变行为观察发现,断裂失效明显受到NW两端的表面效应和阻挡效应的影响。最终的断裂位置受塑性形变中后期的影响,与应力屈服区产生的初始缺陷无直接联系。     

Frenkel‐Defect‐Mediated Chemical Ordering Transition in a Li–Mn–Ni Spinel Oxide

Using spinel‐type Li(Mn_1.5Ni_0.5)O₄ with two different cations, Mn and Ni, in the oxygen octahedra as a model system, we show that a cation ordering transition takes place through the formation of Frenkel‐type point defects. A series of experimental results based on atomic‐scale observations and in situ powder diffractions along with ab initio calculations consistently support such defect‐mediated transition behavior. In addition to providing a precise suggestion of the intermediate transient states and the resulting kinetic pathway during the transition between two phases, our findings emphasize the significant role of point defects in ordering transformation of complex oxides.