内耗技术在金属晶体原子缺陷方面的应用研究

通过内耗技术在金属晶体原子缺陷方面的应用研究,阐述了因晶体中原子缺陷的存在而导致温度谱上产生内耗峰.Snoek峰和Zener峰是两个典型的由原子缺陷引起的弛豫峰,晶体中原子缺陷含量和结构的不同会引起内耗峰的特征不同,从而可利用内耗峰的特征和参数来探测原子缺陷的结构甚至含量.

铁铝金属间化合物中的原子缺陷

综述了铁铝金属间化合物中的原子缺陷的形成、特征及其存在对合金有序无序性能、空位硬化性能和阻尼性能的影响.

ZnO薄膜中与Zn原子缺陷相关的发光特性研究

ZnO薄膜中可见光的发射与缺陷有关,为了研究ZnO薄膜中与Zn原子缺陷相关的发光特性,将不同Zn缓冲层厚度的ZnO薄膜沉积在Si衬底上,且所有样品在400℃下真空中退火1 h,采用X射线衍射谱(XRD)、吸收谱和光致发光谱(PL)表征了样品的晶体结构和光学特性。结果表明,随着Zn缓冲层溅射时间的增加,ZnO薄膜中的紫光峰向长波段发生了红移,且所有的发光峰强度逐渐增加;缓冲层和真空中退火都使得样品中有过量的Zn原子缺陷出现,薄膜中所有的发光峰与Zn原子缺陷相关。

ZnO压敏陶瓷中的原子缺陷和界面电子态研究

分析指出耗尽层内施主浓度Nd、界面受主态密度Ns和界面能级深度Es是影响ZnO压敏陶瓷电性能的重要参数 .Nd与体内原子缺陷有关 ,室温下主要取决于电离的浅能级本征和非本征施主Zn·i,Zn¨i和Al·Zn,Ns和Es与界面原子缺陷密度和性质有关 .本征界面缺陷V′Zn和V″Zn对界面受主态形成起基本作用 ;偏析于晶界的大离子半径的Bi和Ba以及界面上的化学吸附氧O-和O2 -对提高Ns和Es起关键作用 ;易变价过渡元素Mn ,Co和Ni对进一步提高受主态密度起重要作用 ;Sb通过生偏锑酸钡相在稳定势垒方面起较大作用 ,对提高态密度也有一定帮助 .

氧原子补偿缺陷对Ni_(3)S_(2)(101)晶面析氧反应性能的影响

为深入了解催化剂中晶体缺陷对析氧反应(oxygen evolution reaction,OER)催化性能的影响,运用第一性原理研究S空位对Ni_(3)S_(2)(101)晶面的影响,并通过O原子补偿空位提高催化剂的催化活性.计算结果表明:空位的引入有利于OER过程中含氧中间体的吸附,但却严重阻碍了其解吸附,导致催化活性降低;当O原子通过替位掺杂对S空位进行补偿时,可有效改善催化剂活性位点的解吸附能力,使缺陷体系的催化活性得到大幅提高.本文所得结果为设计高效的Ni_(3)S_(2)基二维电催化剂提供了参考.

二维材料可在室温下保存量子信息

据报道,英国剑桥大学卡文迪许实验室科学家首次发现,层状二维材料六方氮化硼(hBN)中的“单原子缺陷”可以将量子信息在室温下保留几微秒。相关论文发表在《自然·材料》杂志上。这一发现意义重大,因为能够在环境条件(室温)下拥有量子性质的材料十分罕见,此次发现还凸显了二维材料在推进量子技术方面的潜力。在hBN中,单一的“原子缺陷”在环境条件下表现出自旋相干,并且这些自旋可以用光来控制。自旋相干性指的是一种电子自旋,能够随时间推移保留量子信息。此次研究结果显示,如果将特定的量子态信息传输到电子自旋上,这些信息就会被存储约1/1000000 s,这使该系统成为一个非常有前途的量子应用平台。

Charge-balanced codoping enables exceeding doping limit and ultralow thermal conductivity

Materials with low thermal conductivity are applied extensively in energy management,and breaking the amorphous limits of thermal conductivity to solids has attracted widespread attention from scientists.Doping is a common strategy for achieving low thermal conductivity that can offer abundant scattering centers in which heavier dopants always result in lower phonon group velocities and lower thermal conductivities.However,the amount of equivalent heavyatom single dopant available is limited.Unfortunately,nonequivalent heavy dopants have finite solubility because of charge imbalance.Here,we propose a charge balance strategy for SnS by substituting Sn2+with Ag^(+)and heavy Bi^(3+),improving the doping limit of Ag from 2%to 3%.Ag and Bi codoping increases the point defect concentration and introduces abundant boundaries simultaneously,scattering the phonons at both the atomic scale and nanoscale.The thermal conductivity of Ag0.03Bi0.03Sn0.94S decreased to 0.535 W·m^(−1)·K^(−1)at room temperature and 0.388 W·m^(−1)·K^(−1)at 275°C,which is below the amorphous limit of 0.450 W·m^(−1)·K^(−1)for SnS.This strategy offers a simple way to enhance the doping limit and achieve ultralow thermal conductivity in solids below the amorphous limit without precise structural modification.

Amorphous Ru nanoclusters onto Co‐doped 1D carbon nanocages enables efficient hydrogen evolution catalysis

The development of high-performance electrocatalysts for hydrogen evolution reaction(HER)is of great significance for green,sustainable,and renewable energy conversion.Herein,we report the synthesis of amorphous Ru clusters on Co-doped defect-rich hollow carbon nanocage(a-Ru@Co-DHC)as an efficient electrocatalyst for HER in the basic media.Due to the advantages such as high surface area,rich edge defect,atomic Co doping and amorphous Ru clusters,the as-made a-Ru@Co-DHC displays an efficient HER performance with a near-zero onset overpotential,a low Tafel slope(62 mV dec^(−1)),a low overpotential of 40 mV at 10 mA cm^(−2) and high stability,outperforming the commercial Ru nanocrystal/C,commercial Pt/C,and other reported Ru-based catalysts.This work provides a new insight into designing new metal doped carbon nanocages catalysts supported by amorphous nanoclusters for achieving the enhanced electrocatalysis.

Quantum-mechanical study of effect of lattice defects on surface properties and copper activation of sphalerite surface

The electronic properties of sphalerite(110)surface bearing Fe,Mn and Cd impurities were calculated using density-functional theory,and the effects of impurities on the copper activation of sphalerite were investigated.Calculated results indicate that both Fe and Mn impurities narrow the band gap of sphalerite surface and lead to the Fermi level shifting to conduction band.Impurity levels composed of Fe 3d and Mn 3d orbital appearing in band gap are beneficial to electrons transfer from the valence band to the conduction band and promote the surface conductivity and the electrochemical activity.The results show that Fe and Mn impurities cannot be replaced by Cu atom,which reduces the exchange sites(Zn)for Cu atom,hence Fe-and Mn-bearing sphalerites are hard to be activated by copper.Cd impurity has little effect on electronic structure of sphalerite surface;however,Cd atom is easily replaced by Cu atom,and this is the reason why the Cd-bearing sphalerite can be easily floated.

Energy Radiation of the Active Galactic Nuclei

In the Hellings Nordtvedt theory, we obtain some expressions of energy radiation and mass defect effect for a kind of the active galactic nuclei, which is meaningful to calculating the energy radiation in the procession of forming this kind of celestial bodies. This calculation can give some interpretation for energy source of the jet from the active galactic nuclei.

Pinpointing single metal atom anchoring sites in carbon for oxygen reduction: Doping sites or defects?

Enabling the conversion of chemical energy of fuels directly into electricity without combustion,fuel cells are arousing great interest in both academia and industry.A typical case is the proton exchange membrane fuel cell(PEMFC),already commercialized by automobile giants.For mass popularization,however,three major criteria must be balanced:performance,durability and cost.The electrocatalysts used in both the anode and cathode are the kernel of PEMFCs,being essential for efficient operation.First in the firing‐line is the oxygen reduction reaction(ORR)at the cathode,which is normally very sluggish:over six orders of magnitude slower than the anode hydrogen oxidation reaction(HOR)[1].Thus,considerable efforts have been made to improve the cathode ORR.Identifying the main active sites is key to the design of optimum materials for enhanced ORR.Considering the complex balance of preparation,performance and cost,the active sites of metal‐nitrogen‐carbon(M‐N‐C)catalysts are particularly promising.Coupled with the single metal atom(SMA)catalysts[2–5],two excellent M‐N‐C catalysts were recently reported[6,7].New insights were thereby gained into the delicate architecture of carbon‐based SMA catalysts for ORR.

Position Dependent Spontaneous Emission Spectra of a Λ-Type Atomic System Embedded in a Defective Photonic Crystal

We investigate the position dependent spontaneous emission spectra of a A-type three-level atom with one transition coupled to the free vacuum reservoir and the other one coupled to a double-band photonic band gap reservoir with a defect mode in the band gap. It is shown that, for the atom at the defect location, we have a two-peak spectrum with a wide dark line due to the strong coupling between the atom and the defect mode. While, when the atom is far from the defect location （or in the absence of the defect mode）, the spectrum has three peaks with two dark lines due to the coupling between the atom and the photonic band gap reservoir with the largest density of states near the band edges. On the other hand, we have a four-peak spectrum for the atom at the space in between. Moreover, the average spontaneous emission spectra of the atoms uniformly embedded in high dielectric or low dielectric regions are described. It is shown that the atoms embedded in high （low） dielectric regions far from the defect location, effectively couple to the modes of the lower （upper） photonic band. However, the atoms embedded in high dielectric or low dielectric regions at the defect location, are coupled mainly to the defect modes. While, the atoms uniformly embedded in high （low） dielectric regions with a normal distance from the defect location, are coupled to both of defect and lower （upper） photonic band modes.

Atomistic simulation of dynamical and defect properties of multiferroic hexagonal YMnO_3

Atomistic simulation has been performed to investigate the dynamical and defect properties of multiferroic hexagonal YMnO3 with newly developed interaction potentials. Dynamical calculation reveals that phonon vibrations of hexagonal YMnO3 are quite different from those of orthorhombic YMnO3. Defect calculation finds that O Frenkel is the most probable intrinsic disorder, and Mn antisite defect is favorable to exist, especially for Mn ions entering the Y2 sites. It is also found that holes prefer to localize at O2sites rather than at Mn3+ sites, while the electron can be localized at the Mn3+ site. The disproportionation of Mn3+ ions is unlikely to occur in hexagonal YMnO3.

Atomistic simulation of interactions of fracture with defect clusters in delta-Pu

The Pu-He pair potential fitted by ab initio data, and the Pu-Pu and He-He modified embedded atom method (MEAM) poten-tials have been implemented to perform multi-scale simulations for the interactions of fracture with the self-interstitial atom(SIA), He interstitial atom and He-vacancy clusters. The simulation results indicate that Pu atoms around the fracture agglom-erate into an elliptic self-interstitial loop. Interstitial He atoms evolve into separate interstitial atoms, small He atom clustersand some substitutional He atoms. The He-vacancy cluster forms a spheric structure with a 1:1 He-to-vacancy ratio. Finally,the existence of self-interstitial atoms will lead to the local change of Pu lattice and an increasing disorder, and the wholesimulation cell shows a melting state at about 10.0 ps.

Glassy magnetic ground state in layered compound MnSb_(2)Te_(4)

As a sister compound of MnBi_(2)Te_(4),the highquality MnSb_(2)Te_(4) single crystals are grown via solid-state reaction where prolonged annealing and narrow temperature window play critical roles on account of its thermal metastability.Single-crystal X-ray diffraction(SCXRD)analysis on MnSb_(2)Te_(4) illustrates a crystal model that is isostructural to MnBi_(2)Te_(4),consisting of Te-Sb-Te-Mn-Te-Sb-Te septuple layers(SLs)stacking in an ABC sequence.However,MnSb_(2)Te_(4) reveals a more pronounced cation intermixing in comparison with MnBi_(2)Te_(4),comprising 28.9(7)%Sb antisite defects on the Mn(3a)site and 19.3(6)%Mn antisite defects on the Sb(6c)site,which may give rise to novel magnetic properties in emerging layered MnBi_(2)Te_(4)-family materials.Unlike the antiferromagnetic(AFM)nature in MnBi_(2)Te_(4),MnSb_(2)Te_(4) exhibits a glassy magnetic ground state below 24 K and can be easily tuned to a ferromagnetic state under a weak applied magnetic field.Its magnetic hysteresis,anisotropy,and relaxation process are investigated in detail via static and dynamic magnetization measurements.Moreover,anomalous Hall effect as a p-type conductor is demonstrated with transport measurements.This work grants MnSb_(2)Te_(4) a possible access to the future exploration of exotic quantum physics by removing the odd/even layer number restraint in realizing quantum transport phenomena in intrinsic AFM MnBi_(2)Te_(4)-family materials,as a result of the crossover between its magnetism and potential topology arising from the Sb-Te layer.

Highly defective graphene： A key prototype of two- dimensional Anderson insulators

Electronic structure and transport properties of highly defective two-dimensional （2D） sp2 graphene are investigated theoretically. Classical molecular dynamics are used to generate large graphene planes containing a considerable amount of defects. Then, a tight-binding Hamiltonian validated by ab initio calculations is constructed in order to compute quantum transport within a real-space order-N Kubo-Greenwood approach. In contrast to pristine graphene, the highly defective sp2 carbon sheets exhibit a high density of states at the charge neutrality point raising challenging questions concerning the electronic transport of associated charge carriers. The analysis of the electronic wavepacket dynamics actually reveals extremely strong multiple scattering effects giving rise to mean free paths as low as 1 nm and localization phenomena. Consequently, highly defective graphene is envisioned as a remarkable prototype of 2D Anderson insulating materials.

Blue LED growth from 2 inch to 8 inch

Growth of blue InGaN based LED structures on sapphire wafers from 2 inch to 8 inch in diameter was investigated using the Veeco K465 MOCVD platform. Our results indicate that the same pressure,rotation rate and hydride flows can be used for all wafer sizes. AFM and X-ray studies reveal that all wafer sizes have comparable high-quality crystallinity and defect levels for GaN and InGaN/GaN MQW growth. Although the larger diameter wafers exhibit larger wafer bow due to lattice and thermal mismatch,with proper wafer pocket design,good wavelength and thickness uniformity can be obtained for all wafer sizes.

Threshold voltage modulation in monolayer MoS_(2) field-effect transistors via selective gallium ion beam irradiation

Electronic regulation of two-dimensional(2 D)transition metal dichalcogenides(TMDCs)is a crucial step towards next-generation optoelectronics and electronics.Here,we demonstrate controllable and selective-area defect engineering in 2D molybdenum disulfide(MoS_(2))using a focused ion beam with a low-energy gallium ion(Ga^(+))source.We find that the surface defects of MoS_(2)can be tuned by the precise control of ion energy and dose.Furthermore,the fieldeffect transistors based on the monolayer MoS_(2)show a significant threshold voltage modulation over 70 V after Ga+irradiation.First-principles calculations reveal that the Ga impurities in the monolayer MoS_(2)introduce a defect state near the Fermi level,leading to a shallow acceptor level of 0.25 eV above the valence band maximum.This defect engineering strategy enables direct writing of complex pattern at the atomic length scale in a controlled and facile manner,tailoring the electronic properties of 2D TMDCs for novel devices.