Computational Investigation on the Surface Electronic Density, Morphology and Detonation Property of 1,1-Diamino-2,2-dinitroethylene (FOX-7) Crystal

The present study constructed and optimized FOX-7 crystal using a novel technique including grand canonical monte carlo （GCMC）, density functional theory （DFT） and molecular dynamics （MD） methods. Therein, the crystal density, atomic and electronic actions were considered. The results showed that the 1.96 g.cm-3 FOX-7 crystal has the highest stability and detonation properties, such as the total crystal energy, surface electronic density, friction sensitivity, detonation pressure, and so on. These results are close to the experimental data.

Single-event response of the SiGe HBT in TCAD simulations and laser microbeam experiment

In this paper the single-event responses of the silicon germanium heterojunction bipolar transistors(SiGe HBTs) are investigated by TCAD simulations and laser microbeam experiment. A three-dimensional(3D) simulation model is established, the single event effect(SEE) simulation is further carried out on the basis of Si Ge HBT devices, and then, together with the laser microbeam test, the charge collection behaviors are analyzed, including the single event transient(SET) induced transient terminal currents, and the sensitive area of SEE charge collection. The simulations and experimental results are discussed in detail and it is demonstrated that the nature of the current transient is controlled by the behaviors of the collector–substrate(C/S) junction and charge collection by sensitive electrodes, thereby giving out the sensitive area and electrode of SiGe HBT in SEE.

Laser-Induced Single Event Transients in Local Oxidation of Silicon and Deep Trench Isolation Silicon-Germanium Heterojunction Bipolar Transistors

We present a study on the single event transient （SET） induced by a pulsed laser in different silicon-germanium （SiGe） heterojunction bipolar transistors （HBTs） with the structure of local oxidation of silicon （LOCOS） and deep trench isolation （DTI）. The experimental results are discussed in detail and it is demonstrated that a SiGe HBT with the structure of LOCOS is more sensitive than the DTI SiGe HBT in the SET. Because of the limitation of the DTI structure, the charge collection of diffusion in the DTI SiGe HBT is less than that of the LOCOS SiGe HBT. The SET sensitive area of the LOCOS SiGe HBT is located in the eollector-substrate （C/S） junction, while the sensitive area of the DTI SiGe HBT is located near to the collector electrodes.

Room-Temperature Annealing of 1 MeV Electron Irradiated Lattice Matched In0.53Ga0.47As/InP Multiple Quantum Wells

Long-term room-temperature annealing effects of InGaAs/InP quantum wells with different wells （namely triple wells and five wells embedded） and bulk InCaAs are investigated after high energy electron irradiation. It is observed that the photoluminescence （PL） intensity of bulk InGaAs materials is enhanced after low dose electron irradiation and the PL intensity for all the three samples is degraded dramatically when the electron dose is relatively high. With respect to the room-temperature annealing, we find that the PL intensity for both samples recovers relatively fast at the initial stage. The PL performance of multiple quantum-well samples shows better recovery after irradiation compared with the results of bulk InGaAs materials. Meanwhile, the recovery speed factors of multiple quantum-well samples are relatively faster than those of the bulk InGaAs materials as well. We infer that the recovery difference between the quantum-well materials and bulk materials originates from the fact that the radiation induced defects are confined in the quantum wells as a consequence of the free energy barrier between the In0.53Ga0.47 As wells and InP barrier layers.

Zincophilic Ti_(3)C_(2)Cl_(2)MXene and anti-corrosive Cu NPs for synergistically regulated deposition of dendrite-free Zn metal anode

Dendrites growth,chemical corrosion,and hydrogen evolution reaction(HER)on zinc anodes are the main barriers for the development of aqueous zinc-ion batteries(AZIBs).Constructing interfacial protec-tive layer is an effective way to alleviate the side reactions on the anodes.Herein,Cu/Ti_(3)C_(2)Cl_(2)MXene(CMX)with high zincophilic and hydrophobic property is prepared by the lewis molten salts etching method,and the CMX interface protection layer is constructed by a simple spin coating.The CMX coat-ing layer can provide abundant nucleation sites and uniformize the charge distribution through the zin-cophilic Ti_(3)C_(2)Cl_(2)MXene matrix,leading to homogenous Zn deposition.In addition,the hydrophobic coat-ing contained anti-corrosive Cu nanoparticles can prevent the Zn anode from the electrolyte,beneficial for suppressing the chemical corrosion and HER.Therefore,the stable and reversible Zn plating/stripping is achieved for the Zn anode coated by the CMX,which exhibits the lifespan of over 1400 h at 0.5 mA cm^(−2),and even can steadily run for 700 h with 65 mV at 10 mA cm^(−2).Furthermore,CMX@Zn shows a high coulombic efficiency of over 100%for 3800 cycles,which indicates that the CMX@Zn electrode has excellent stability and reversibility of Zn stripping/plating.The full batteries assembled with ZnCoMnO/C(ZCM)cathodes also exhibits higher capacity(450.6 mAh g^(−1)at 0.1 A g^(−1))and cycle stability(capacity retention of 70%after 1500 cycles).This work enhanced the lifespan of AZIBs and broaden the research of multifunctional coating layer to other secondary batteries based on metal anodes.

Synthesis, characterization, and theoretical analysis of three new nonlinear optical materials K7MRE2B15O30（M= Ca and Ba, RE= La and Bi）

Three new complex borate compounds K7CaBi2B15O30, K7CaLa2B15 O30 and K7BaBi2B15O30 have been synthesized by the high-temperature solution method.K7CaLa2B15O30and K7CaBi2B15O30crystallize in the chiral trigonal space group R32, while K7BaBi2B15O30 crystallizes in the noncentrosymmetric orthorhombic polar space group Pca21. All of the title compounds have similar three-dimensional crystal structures, which are composed of isolated B5 O10 groups and LaO6 or BiO6 octahedra, and K^+, Ca^2+, and Ba^2+ cations fill into the cavities to keep charge balance. Based on our research, in the system of K7 MIIRE2 B15O30(MII= Ca, Sr,Ba, Zn, Cd, Pb, K/RE0.5;RE = Sc, Y, La, Gd, Lu, Bi),K7BaBi2B15O30 is unique and crystallizes in a different space group, which enriches the structural chemistry of borate.Detailed structural analyses indicate that the structural variation is due to the difference in size and coordination number of the alkaline-earth metal cations. Besides, UV-Vis-NIR spectroscopy analysis and the second-harmonic generation(SHG) measurement on the powder samples show that K7CaBi2B15O30 exhibits a UV cutoff edge(about 282 nm) and a moderate SHG response(about 0.6 × KDP). In addition,thermal analysis and infrared spectroscopy were also presented. To better understand the structure-property relationships of the title compounds, the first-principles calculations have been performed.

MOF-derived Se doped MnS/Ti_(3)C_(2)T_(x) as cathode and Zn-Ti_(3)C_(2)T_(x) membrane as anode for rocking-chair zinc-ion battery

Mn-based zinc ion battery has the advantages of low cost and high performance,which makes it the promising energy storage system.However,the poor conductivity and the agglomeration in the synthesis process of manganese-based materials restrict the performance of batteries.Herein,the Se-doped MnS/Ti_(3)C_(2)T_(x)(Se-MnS/Ti_(3)C_(2)T_(x))composite material derived from Mn-based metal-organic framework is reported.Electrochemical tests show that Se-doped could generate S defects and enhance the electrochemical activity of MnS.At the same time,the introduction of Ti_(3)C_(2)T_(x) substrate is conducive to exposing more sulfur defects and improving the utilization rate of defects.In the mechanism study,it is found that Se-MnS/Ti_(3)C_(2)T_(x) is transformed into S/Se co-doped Mn3O_(4) at the first charge,which innovatively elucidated the behavior of S/Se during activation.In the electrochemical performance test,the specific capacity can reach 74.7 mAh·g^(-1) at 5.0 A·g^(-1).In addition,the Zn-Ti_(3)C_(2)T_(x) membrane electrode is prepared by vacuum filtration as the zinc-poor anode,which is assembled into the rocking chair full battery to avoid dendrite growth and exhibit excellent rate performance.The addition of Zn2+weakens the electrostatic repulsion between the interlayers of MXene,and the formation of the folded morphology aids the penetration of the electrolyte.At 1.0 A·g^(-1),the capacity can reach 50.6 mAh·g^(-1).This work is helpful to promote the research and development of the reaction mechanism of manganese based rocking chair batteries.

Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates

As a promising candidate,the fluorooxoborate has enkindled new explorations of nonlinear optical materials to meet the deep-ultraviolet criteria.However,big challenges and open questions still remain facing this exciting new field,especially the birefringence and dispersion of refractive index which are fundamental parameters for determining the phasematching second harmonic generation wavelength.Here we designed possible anionic groups in fluorooxoborates,and analyzed the optical anisotropy to check its influence on birefringence,which was proved further by the response electronic distribution anisotropy approximation.The functional modules modulating birefringence in fluorooxoborates were explored systematically.We developed an approach for evaluating the behavior of the refractive index dispersions and found that the fluorooxoborates had small refractive index dispersions owing to the introduction of fluorooxoborate modules.Our results demonstrate that fluorooxoborates can be utilized to realize short phase-matching wavelength markedly and offer a path toward novel performance-driven materials design.

Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d^0 transition metal oxyfluorides

Exploration of new infrared(IR) nonlinear optical(NLO) materials is still in urgency owing to the indispensable roles in optoelectronic devices, resource exploration, and long-distance laser communication. The formidable challenge is to balance the contradiction between wide band gaps and large second harmonic generation(SHG) effects in IR NLO materials. In the present work, we proposed new kinds of NLO active units, d^0 transition metal fluorooxofunctional groups for designing mid-IR NLO materials. By studying a series of d^0 transition metal oxyfluorides(TMOFs),the influences of fluorooxo-functional groups with different d^0 configuration cations on the band gap and SHG responses were explored. The results reveal that the fluorooxo-functional groups with different d^0 configuration cations can enlarge band gaps in mid-IR NLO materials. The first-principles calculations demonstrate that the nine alkali/alkaline earth metals d^0 TMOFs exhibit wide band gaps(all the band gaps >3.0 e V), large birefringence Δn(> 0.07), and two W/Mo TMOFs also exhibit large SHG responses. Moreover, by comparing with other fluorooxo-functional groups, it is found that introducing fluorine into building units is an effective way to enhance optical performance. These d^0 TMOFs with superior fluorooxo-functional groups represent a new exploration family of the mid-IR region, which sheds light on the design of mid-IR NLO materials possessing large band gap.

A CaS:Ce,Sm-based dosimeter for online dosimetry measurement

A film dosimeter based on optically stimulated luminescence (OSL) material of CaS:Ce,Sm was developed for online irradiation dosimetry measurement.The stimulation is provided by a laser with a wavelength of 980 nm,and the OSL luminescenceis collected by a photodiode.Using 60Co γ-rays,we investigated the dosimetry characteristic of the dosimeter at different dose rates and total doses.The real-time detection results showed that the OSL signals versus total ionizing dose exhibited a good linearity in a dose range of 0.1-185 Gy.

A Comparison Study of Sinterability and Electrical Properties for Microwave and Conventional Sintered Mn_(0.43)Ni_(0.9)CuFe_(0.67)O_4 Ceramics

In this paper, a quaternary system of Mn0.43Ni0.9CuFe0.67O4 negative temperature coefficient （NTC） thermistor ceramic prepared by solid/solid reaction was sintered by microwave and conventional method, respectively. To characterize the sinterability of the samples, the densification parameter, porosity and grain size distribution of the bulk were determined. The crystal structure, phase compositions, morphology and impedance of the samples were analyzed by X-ray diffraction （XRD）, scanning electron microscopy （SEM）, energy-dispersive spectroscopy （EDS） and impedance analysis. The experimental results confirmed that the sinterability and electrical properties of ceramics were homogenously improved by microwave sintering.

Growth Mechanism,Modified Morphology and Optical Properties of Coral-like BaTiO_3 Architecture through CTAB Assisted Synthesis

Three-dimensional hierarchical structure coral-like BaTiO3 nanoparticles have been self-assembled by a facile one step hydrothermal method. Cetyltrimethyl ammonium bromide(CTAB),Ba(OH)2·8H2O and tetrabutyl titanate have been used as precursors. The prepared Ba TiO3 exhibits cubic perovskite phase at room temperature,and the coral-like architecture is a micro-nano hiberarchy consisted of dendrimer-like structure and trunk-like structure. By adjusting the hydrothermal duration and the precursor substances,a surfactant induced mechanism is proposed to understand the self-assembly process. UV-vis measurement demonstrates that the as-prepared Ba TiO3 nanoparticles exhibit dozens of times overwhelming absorptive character compared to the ordinary nanospheres at ultraviolet band,which is benefited from the coral-like porous framework. Moreover,halogen anions( F,Cl,Br,and I) have been chosen to adjust the coral-like Ba TiO3 physical properties. Results show the halogen doping produces distinct modulation effect on the grain size,UV-vis absorbance and photoluminescence properties of the materials. The coral-like BaTiO3 nanoparticle and its halogen modified ramifications offer significant opportunities to develop nano-laser devices,photon detectors,photocatalyst based on BaTiO3 perovskite materials.

Preparation and thermal-sensitive characteristic of copper doped n-type silicon material

Copper doped n-type single-crystal silicon materials are prepared by a high temperature diffusion process. The electrical and thermal-sensitive characteristic of materials is investigated under different experimental conditions. The results show that the maximum resistivity of 46.2 Ω·cm is obtained when the sample is treated at 1200℃ for 2 h with the surface concentration of the copper dopant source being 1.83×10^7mol/cm^2. The copper doped n-type silicon material presents a negative temperature-sensitive characteristic and the B values are about 3010–4130 K.

Radiation Effects Due to 3 MeV Proton Irradiations on Back-Side Illuminated CMOS Image Sensors

Benefitting from the higher quantum efficiency and sensitivity compared with the front-side illumination（FSI）CMOS image sensors（CISs）, backside illumination（BSI） CMOS image sensors tend to replace CCDs and FSI CISs for space applications. However, the radiation damage effects and mechanisms of BSI CISs in the radiation environment are not well understood. We provide radiation effects due to 3MeV proton irradiations of BSI CISs dedicated to imaging by the analyses of mean dark current increase, dark current nonuniformity and full well capacity in pixel arrays and isolated photodiodes. Additionally, the present annealing certifies the radiationinduced defects, which are responsible for the parameter degradations in BSI CISs.

Synthesis and optical properties of novel Gd^(3+)-doped BaZn_(2)(PO_(4))_(2)glass-ceramics for radiation detection applications

45 P_(2)O_(5)-15 BaO-25 ZnO-15 B2O_(3)glasses doped with different concentrations(0 mol%,0.1 mol%,0.25 mol%,0.5 mol%,and 0.75 mol%)of Gd^(3+)were prepared by a melt-quenching method and treated to fabricate glass-ceramics containing BaZn_(2)(PO_(4))_(2)crystals by controllable crystallization.The structural,optical,and dosimetric properties were investigated.FTIR spectra indicate that the glasses are composed of[PO_(4)],[BO_(3)],and[BO_(4)]basic structural units.The XRD pattern analysis indicates that the samples contain BaZn_(2)(PO_(4))_(2)crystals.In the photoluminesce nce(PL)spectra,two emission bands are observed at 307 and 313 nm due to the^(6)P_(5/2)→^(8)S_(7/2)and^(6)P_(7/2)→^(8)S_(7/2)transitions of Gd^(3+),respectively.The OSL dosimetric properties of glass-ceramics were studied further under beta radiation of90Sr.The optimal Gd^(3+)doping concentration of 0.5 mol%was determined.The fading of the OSL signal shows that the CW-OSL signal of Gd^(3+)-doped BaZn_(2)(PO_(4))_(2)glass-ceramics decays by about 58.95%within120 h,and the intensity remains stable thereafter.The thermoluminescence(TL)curve has three peaks at 164,240,and 344℃.Minimum detectable dose(MDD)of the 0.5 mol%Gd^(3+)-doped BaZn_(2)(PO_(4))_(2)glass-ceramics was calculated as 0.675 mGy.The samples also exhibit good signal reusability and a broad linear dose-response range(0.3-500 Gy).Results show the excellent dosimetric properties of Gd^(3+)-doped BaZn_(2)(PO_(4))_(2)glass-ceramics and their potential application in radiation dosimetry.

Double humps and radiation effects of SOI NMOSFET

Radiation experiments have been carried out with a SOI NMOSFET.The behavior of double humps was studied under irradiation.The characterization of the hump was demonstrated.The results have shown that the shape of the hump changed along with the total dose and the reason for this was analyzed.In addition,the coupling effect of the back-gate transistor was more important for the main transistor than the parasitic transistor.

Enhanced aging and thermal shock performance of Mn_(1.95-x)Co_(0.21)Ni_(0.84)Sr_(x)O_(4) NTC ceramics

The Mn_(1.95-x)Co_(0.21)Ni_(0.84)Sr_(x)O_(4)(MCNS)(0≤x≤0.15)based negative temperature coefficient(NTC)materials are prepared by co-precipitation method.The replacement of Mn by Sr plays a critical role in controlling the lattice parameter,relative density,microstructure,and electrical properties.The lattice parameter and relative density increase with the increase of Sr content.A small amount of Sr restrains the grain growth and increases the bulk density.Moreover,the room resistivityρ25,material constant B25/50,activation energy Ea,and temperature coefficientαvalues of MCNS ceramics are influenced by the Sr content and ranged in 1535.0–2053.6Ω·cm,3654–3709 K,0.3149–0.3197 eV,and(–4.173%)–(–4.111%),respectively.The X-ray photoelectron spectroscopy(XPS)results explain the transformation of MCNS ceramics from n-to p-type semiconductors.The conduction could arise from the hopping polaron between Mn3+/Mn4+and Co^(2+)/Co^(3+) in the octahedral sites.The impedance data analysis also discusses the conduction mechanism of the MCNS ceramic,whereas grain resistance dominates the whole resistance of the samples.Furthermore,the aging coefficient(△R/R)of MCNS ceramics is found to be<0.2%,which indicates the stable distribution of cations in the spinel.Finally,the MCNS ceramics demonstrate excellent thermal durability with<1.3%of resistance shift after 100 thermal shock cycles.

Controllable synthesis and spontaneous phase transition of photonic coordination polymer to produce a strong second-harmonic generation response

Herein,a novel photonic coordination polymer material was constructed by aggregation-induced emission luminogen(AIEgen)containing a tripyridyl moiety used as the linking ligand.It displayed a spontaneous direct centrosymmetric to noncentrosymmetric phase transition in a single crystal.The two crystals,before and after the phase transition,were both controllably synthesized and characterized by single-crystal X-ray diffraction.After being exposed to air,the centrosymmetric metastable phase(1-α)transitioned to a new stable phase with a noncentrosymmetric structure(1-β).Interestingly,the 1-βstructure exhibited a strong phasematching second-harmonic generation(SHG)response,about4.5 times higher than that of KH2PO4(KDP).In order to better understand the relationship between the structure and the nonlinear optical properties,the dipole moments were calculated and discussed.Remarkably,the noncentrosymmetric phase with high thermal stability for 1-βretained and improved the initial photoluminescent properties of the AIEgen ligand after the structural phase transition from 1-α,and simultaneously produced the excellent SHG property,which are beneficial for the design and construction of excellent optical materials.

Coexistence of nontrivial topological properties and strong ferromagnetic fluctuations in quasi-one-dimensional A_(2)Cr_(3)As_(3)

Superconductivity in crystals without inversion symmetry has received extensive attention due to its unconventional pairing and possible nontrivial topological properties.Using first-principles calculations,we systemically study the electronic structure of noncentrosymmetric superconductors A_(2)Cr_(3)As_(3)(A=Na,K,Rb,and Cs).

Chemical stability of simulated waste forms Zr1–xNdxSiO4–x/2： Influence of temperature, pH and their combined effects

The chemical stability of simulated waste forms Zr_（1–x）Nd_xSiO_（4–x/2） was investigated using the static leach test（MCC-1） with lixiviants of three pH values（pH=4, 6.7 and 10） at three temperature points（40, 90 and 150 oC） for periods ranging from 1 to 42 d, and the influence of temperature, pH, as well as their combined effects were explored in detail. The results showed that all the normalized release rate of Nd firstly decreased with leaching time and closed to equilibrium after 14 d. As the temperature increased, the normalized release rate of Nd also increased, but it was no more than 3×10^（–5） g/（m^2·d）. And, the normalized release rate of Nd reached the highest values（~5×10^（–5） g/（m^2·d）） when pH=4, whilst the normalized release rate of Nd remained the lowest value（~1×10^（–5） g/（m^2·d）） near neutral environment（pH=6.7）.