Application of machine learning in perovskite materials and devices:A review

Metal-halide hybrid perovskite materials are excellent candidates for solar cells and photoelectric devices.In recent years,machine learning(ML)techniques have developed rapidly in many fields and provided ideas for material discovery and design.ML can be applied to discover new materials quickly and effectively,with significant savings in resources and time compared with traditional experiments and density functional theory(DFT)calculations.In this review,we present the application of ML in per-ovskites and briefly review the recent works in the field of ML-assisted perovskite design.Firstly,the advantages of perovskites in solar cells and the merits of ML applied to perovskites are discussed.Secondly,the workflow of ML in perovskite design and some basic ML algorithms are introduced.Thirdly,the applications of ML in predicting various properties of perovskite materials and devices are reviewed.Finally,we propose some prospects for the future development of this field.The rapid devel-opment of ML technology will largely promote the process of materials science,and ML will become an increasingly popular method for predicting the target properties of materials and devices.

High-precision X-ray characterization for basic materials in modern high-end integrated circuit

Semiconductor materials exemplify humanity's unwavering pursuit of enhanced performance,efficiency,and functionality in electronic devices.From its early iterations to the advanced variants of today,this field has undergone an extraordinary evolution.As the reliability requirements of integrated circuits continue to increase,the industry is placing greater emphasis on the crystal qualities.Consequently,conducting a range of characterization tests on the crystals has become necessary.This paper will examine the correlation between crystal quality,device performance,and production yield,emphasizing the significance of crystal characterization tests and the important role of high-precision synchrotron radiation X-ray topography characterization in semiconductor analysis.Finally,we will cover the specific applications of synchrotron radiation characterization in the development of semiconductor materials.

Material Removal Characteristics of Single-Crystal 4H-SiC Based on Varied-Load Nanoscratch Tests

Single-crystal silicon carbide(SiC)has been widely applied in the military and civil fields because of its excellent physical and chemical properties.However,as is typical in hard-to-machine materials,the good mechanical properties result in surface defects and subsurface damage during precision or ultraprecision machining.In this study,single-and double-varied-load nanoscratch tests were systematically performed on single-crystal 4H-SiC using a nanoindenter system with a Berkovich indenter.The material removal characteristics and cracks under different planes,indenter directions,normal loading rates,and scratch intervals were analyzed using SEM,FIB,and a 3D profilometer,and the mechanisms of material removal and crack propagation were studied.The results showed that the Si-plane of the single-crystal 4H-SiC and edge forward indenter direction are most suitable for material removal and machining.The normal loading rate had little effect on the scratch depth,but a lower loading rate increased the ductile region and critical depth of transition.Additionally,the crack interaction and fluctuation of the depth-distance curves of the second scratch weakened with an increase in the scratch interval,the status of scratches and chips changed,and the comprehensive effects of the propagation and interaction of the three cracks resulted in material fractures and chip accumulation.The calculated and experimental values of the median crack depth also showed good consistency and relativity.Therefore,this study provides an important reference for the high-efficiency and precision machining of single-crystal SiC to ensure high accuracy and a long service life.

Is the Crystalline Lattice Structure in Nanocrystalline Materials Different from the Perfect Crystal Lattice?

A thermodynamic analysis of the ultrafine crystallites in nanocrystalline materials was presented in this work.It was deduced that the structure of the nm-sized crystalline grains is different from the perfect crystal lattice,characterized by two possible structure changes;supersaturation of alloy ele- ments and crystal lattice distortion resulted from supersaturation of vacancies.Some experimental ev- idences in the literature,which are in agreement of the thermodynamic consideration,indicate that the structure changes in the nm-sized crystallite seems to be a consequential feature of the nanocrystalline materials.

Evaluation of elastic-viscoplastic self-consistent models for a rolled AZ31B magnesium alloy under monotonic loading along five different material orientations and free-end torsion

Comprehensive experiments including monotonic tension and monotonic compression of specimens taken from a rolled AZ31B Mg thick plate along five different material orientations with respect to the rolled direction(RD),and free-end torsion of a tubular specimen machined along the thickness direction(ND)were conducted.The experimental results were used to evaluate an elastic-viscoplastic self-consistent model with the consideration of twinning and detwinning(EVPSC-TDT)on magnesium(Mg)alloys.The EVPSC-TDT model provides stress-strain curves and the hardening rates in close agreement with the experimental results of all the 11 loading cases.The model adequately predicts the textures after fracture of all the 11 loading cases and the evolutions of tension twins with increasing strains for tension in the ND,compression in the RD,and torsion along the ND.The Swift effect was observed in the experiment and was properly simulated by the model.

Structural phase transition and transport properties in topological material candidate NaZn_(4)As_(3)

We report a comprehensive study on a layered-structure compound of NaZn_(4)As_(3),which has been predicted to be an ideal topological semimetal(TSM) candidate.It is found that NaZn_(4)As_(3) undergoes a structural transformation from high temperature rhombohedral to a low temperature monoclinic phase.The electric resistivity exhibits a metal-to-insulatorlike transition at around 100 K,and then develops a plateau at low temperature,which might be related to the protected topologically conducting surface states.Our first-principles calculation confirms further that NaZn_(4)As_(3) is a topological insulator(TI) for both different phases rather than a previously proposed TSM.The Hall resistivity reveals that the hole carriers dominate the transport properties for the whole temperature range investigated.Furthermore,an obvious kink possibly associated to the structure transition has been detected in thermopower around ~ 170 K.The large thermopower and moderate κ indicate that NaZn_(4)As_(3) and/or its derivatives can provide a good platform for optimizing and studying the thermoelectric performance.

New carbon-nitrogen-oxygen compounds as high energy density materials

Molecular crystals are complex systems exhibiting various crystal structures,and accurately modeling the crystal structures is essential for understanding their physical behaviors under high pressure.Here,we perform an extensive structure search of ternary carbon-nitrogen-oxygen(CNO)compound under high pressure with the CALYPSO method and first principles calculations,and successfully identify three polymeric CNO compounds with Pbam,C2/m and I4m2symmetries under 100 GPa.More interestingly,these structures are also dynamically stable at ambient pressure,and are potential high energy density materials(HEDMs).The energy densities of Pbam,C2/m and I4m2 phases of CNO are about2.30 kJ/g,1.37 kJ/g and 2.70 kJ/g,respectively,with the decompositions of graphitic carbon and molecular carbon dioxide andα-N(molecular N_(2))at ambient pressure.The present results provide in-depth insights into the structural evolution and physical properties of CNO compounds under high pressures,which offer crucial insights for designs and syntheses of novel HEDMs.

Research progress of cholesteric liquid crystals with broadband reflection characteristics in application of intelligent optical modulation materials

Cholesteric liquid crystals（CLCs） have recently sparked an enormous amount of interest in the development of soft matter materials due to their unique ability to self-organize into a helical supra-molecular architecture and their excellent selective reflection of light based on the Bragg relationship.Nowadays,by the virtue of building the self-organized nanostructures with pitch gradient or non-uniform pitch distribution,extensive work has already been performed to obtain CLC films with a broad reflection band.Based on authors＇ many years＇ research experience,this critical review systematically summarizes the physical and optical background of the CLCs with broadband reflection characteristics,methods to obtain broadband reflection of CLCs,as well as the application in the field of intelligent optical modulation materials.Combined with the research status and the advantages in the field,the important basic and applied scientific problems in the research direction are also introduced.

Etching of quartz crystals in liquid phase environment:A review

Quartz crystals are the most widely used material in resonant sensors,owing to their excellent piezoelectric and mechanical properties.With the development of portable and wearable devices,higher processing efficiency and geometrical precision are required.Wet etching has been proven to be the most efficient etching method for large-scale production of quartz devices,and many wet etching approaches have been developed over the years.However,until now,there has been no systematic review of quartz crystal etching in liquid phase environments.Therefore,this article provides a comprehensive review of the development of wet etching processes and the achievements of the latest research in thisfield,covering conventional wet etching,additive etching,laser-induced backside wet etching,electrochemical etching,and electrochemical discharge machining.For each technique,a brief overview of its characteristics is provided,associated problems are described,and possible solutions are discussed.This review should provide an essential reference and guidance for the future development of processing strategies for the manufacture of quartz crystal devices.

Self-limiting laser crystallization and direct writing of 2D materials

Direct growth and patterning of atomically thin two-dimensional(2D)materials on various substrates are essential steps towards enabling their potential for use in the next generation of electronic and optoelectronic devices.The conventional gas-phase growth techniques,however,are not compatible with direct patterning processes.Similarly,the condensed-phase methods,based on metal oxide deposition and chalcogenization processes,require lengthy processing times and high temperatures.Here,a novel self-limiting laser crystallization process for direct crystallization and patterning of 2D materials is demonstrated.It takes advantage of significant differences between the optical properties of the amorphous and crystalline phases.Pulsed laser deposition is used to deposit a thin layer of stoichiometric amorphous molybdenum disulfide(MoS2)film(∼3 nm)onto the fused silica substrates.A tunable nanosecond infrared(IR)laser(1064 nm)is then employed to couple a precise amount of power and number of pulses into the amorphous materials for controlled crystallization and direct writing processes.The IR laser interaction with the amorphous layer results in fast heating,crystallization,and/or evaporation of the materials within a narrow processing window.However,reduction of the midgap and defect states in the as crystallized layers decreases the laser coupling efficiency leading to higher tolerance to process parameters.The deliberate design of such laser 2D material interactions allows the selflimiting crystallization phenomena to occur with increased quality and a much broader processing window.This unique laser processing approach allows high-quality crystallization,direct writing,patterning,and the integration of various 2D materials into future functional devices.

NUMERICAL SIMULATION OF NON-PLANAR PLASTIC ANISOTROPY OF COLD ROLLING POLYCRYSTALLINE MATERIALS

The plastic anisotropy of sheet metal is usually caused by preferred orientation of grains, developed by mechanical deformation and thermal treatment. In the present study, a Taylor-like polycrystal model suggested by Asaro and Needleman is applied to investigate the evolution of the anisotropic behavior of a face centered cubic (FCC) polycrystalline metal, which is considered having {111} 110 slip systems, by stretching it along an arbitrary direction after it has undergone a plane-strain compression that rationally simulates the cold rolling process of FCC polycrystalline pure aluminium. By using the Taylor-like polycrystal model, pole fgures are obtained to describe the texture development of polycrystalline aggregate after plane-strain compression, and then the plastic anisotropy of polycrystalline aggregate is evaluated by stretch- ing the polycrystalline aggregate in different direction in term of yield stress. According to the results, the contours of longitudinal fow stress in three-dimensional orientation space are given and analyzed. Experiment results similar to the prediction of planar anisotropy can be found in the literature written by Takahashi et al. that indirectly show the correctness of the prediction of non-planar plastic anisotropy by this analysis.

Synthesis,crystal structure and photo-physical properties of tris(4-methyl-2,5-diphenylpyridine)iridium for OLED

Organic light-emitting diodes(OLEDs)have important applications in the field of next-generation displays and lighting,and phosphorescent iridium complexes are an important class of electroluminescent phosphorescent materials.In this paper,Ir(bmppy)_(3),tris(4-methyl-2,5-diphenylpyridine)iridium,was synthesized and elvaluted for photo-physical characteristics.Single crystals suitale for X-ray diffraction(XRD)were grown from a mixture solvent of dichloromethane and absolute ethanol.The composition and structur of Ir(bmppy)_(3)were determined by element analysis,NMR spectra and XRD.The complex crystallizes in the monoclinic symmetry with the space group P21/c with a slightly distorted octahedral configuration.As measured by UV-Visible and photoluminescence spectra,Ir(bmppy)_(3) displays a maximum emission at at 527 nm at ambient temperature,a typical green-emitting profile.The complex has potential for application in the OLED industry.

ORIENTATION DISTRIBUTION FUNCTIONS FOR MICROSTRUCTURES OF HETEROGENEOUS MATERIALS (Ⅱ)──CRYSTAL DISTRIBUTION FUNCTIONS AND IRREDUCIBLE TENSORS RESTRICTED BY VARIOUS MATERIAL SYMMETRIES

The explicit representations for tensorial Fourier expansion of 3_D crystal orientation distribution functions (CODFs) are established. In comparison with that the coefficients in the mth term of the Fourier expansion of a 3_D ODF make up just a single irreducible mth_order tensor, the coefficients in the mth term of the Fourier expansion of a 3_D CODF constitute generally so many as 2m+1 irreducible mth_order tensors. Therefore, the restricted forms of tensorial Fourier expansions of 3_D CODFs imposed by various micro_ and macro_scopic symmetries are further established, and it is shown that in most cases of symmetry the restricted forms of tensorial Fourier expansions of 3_D CODFs contain remarkably reduced numbers of mth_order irreducible tensors than the number 2m+1 . These results are based on the restricted forms of irreducible tensors imposed by various point_group symmetries, which are also thoroughly investigated in the present part in both 2_ and 3_D spaces.

Study on Surface Roughness in Micro Milling of Single Crystal Materials

Micro milling is a machining method of high precision and efficiency for micro components and features.In order to study the surface quality of single crystal materials in micro milling,the two-edged cemented carbide tool milling cutter with 0.4 mm diameter was used,and the orthogonal experiment was completed on the micro-milling of single crystal aluminum material.Through the analysis of statistical results,the primary and secondary factor which impacting on surface quality were found as follows:spindle speed,feed rate,milling depth.The ideal combination of optimized process parameters were obtained,when the spindle speed was 36000 r/min,the milling depth was 10μm,the feed rate was 80μm/s,which made the milling surface roughness is 0.782μm and minimal.Single crystal materials removal mechanism were revealed,and the influence of cutting parameters on micro-milling surface were discussed,the reason of tool wear was analyzed.Those provide a certain theoretical and experimental basis for micro milling of single crystal materials.

Synthesis and Properties of the Modification of Micro-Crystal LiMn_(2-x)Al_xO_4 Cathode Material for Li-Ion Batteries

The micro-single crystal material spinel LiMn2-xAlxO4 was prepared by a sol-gel procedure and modified by alumina; the electrochemical measurements show that the performances and characteristics of modified LiMn2-xAlxO4 electrode material are better than those of LiMn204. Hence, the modified LiMn2- AlxO4 is a good cathode material for lithium batteries. This can be explained that the size of the modified particle is larger than that of unmodified material, so electrons can be easily transported between the particles.

Influence of Waste Materials Containing Tungsten on Melting and Crystallization of Glass-ceramics

Influences of waste materials containing tungsten on melting and crystallization of glass-ceramics are discussed in this article. High temperature melting, nucleation and crystallization of glass-ceramics were explored by means of DTA, XRD and SEM. The high temperature melting performance of glass-ceramics ingredients can be effectively improved by mixing the right amount of waste materials containing tungsten. But the additive amount should be properly controlled, the mixing content of waste materials containing tungsten should be a range of 0.5 ~ 2.0 %. In the experiment of glass-ceramics ingredients system, the molten softening temperature of base glass powder reduced about 20 ℃ by adding 1 % waste materials containing tungsten, and the nucleation temperature reduced about 15 ℃. The nucleation and crystallization performance of glass-ceramics mineral crystals can be promoted by mixing the right amount of waste materials containing tungsten. That is helpful to improve the quality of glass-ceramics products.

Synthesis, Crystal Growth and Characterization of Organic NLO Material: M-Nitroacetanilide

Single crystals of m-Nitroacetanilide (mNAa) were successfully grown by slow evaporation method at a constant temperature 40°C from methanol solution. The solubility studies for mNAa were estimated. The cell dimensions were obtained by single crystal X-ray diffraction (XRD) study. The functional groups have been confirmed using Fourier transform infrared (FTIR) analysis. The placement of protons was identified from Nuclear Magnetic Resonance Spectroscopy (NMR) spectral analysis. UV-visible and fluorescence spectral analyses were carried out for the grown crystals. Thermo gravimetric analysis and differential thermal analysis were carried out to determine the thermal properties of the as grown crystal. The Second Harmonic Generation (SHG) efficiency of mNAa was also determined.

Preparation of Single Crystals of Co_xZn_(1-x)S and Co_xZn_(1-x)Se—New Materials of Dilute Magnetic Semiconductors

In this paper, we report the growth of single crystals of Co_x Zn_(1-x)S and Co_x Zn_(1-x)Se (0<x<0.3) by the method of chemical transport, using iodine as a transport agent. The light green color of single crystal Co_xZn_(1-x)S as well as the light brown color of Co_xZn_(1-x)Se become deep with an increase in x. The compositions of the single crystals were nearly stoichiometric. The transfer rate decreases with an increase of the x value. The growth rate was related to the temperature difference. The large temperature difference speed up the growth rate, but the size of crystal obtained was small. In general, the optimal temperature difference was 15℃. From X-ray diffraction measurements, the structures of crystals Co_xZn_(1-x)S and Co_xZn_(1-x)Se (0<x<0.1) were identified to be zinc blende structure similar to that of ZnS and ZnSe.

Growth,Structural,Optical and Hardness Studies of Lithium Potassium Sulphate Single Crystals--An Inorganic NLO Material

Single crystal of lithium potassium sulphate, a nonlinear optical material, was grown from aqua solution by slow evapo- ration method at room temperature. The cell parameters were estimated by single crystal X-ray diffraction analysis. The optical transmittance of the crystal was recorded using the UV-Vis-NIR spectrophotometer and the optical band gap was calculated using this method. The second harmonic generation efficiency was measured by Kurtz and Perry powder technique and the phase-matching property was confirmed. The hardness of the material was measured by Vicker’s hardness test.

Influence of material processing on crystallographic and electrochemical properties of cobalt-free LaNi_(4.95)Sn_(0.3) hydrogen storage alloy

The effects of the alloy preparation methods, including the conventional casting, annealing and melt-spinning, on the crystallographic and electrochemical properties of the Co-free LaNi4.95Sn0.3 alloy samples were investigated. The results reveal that the as-cast alloy consists of a main phase of CaCu5-type structure and a little second phase (Sn) with noticeable composition segregation and rather poor cycling stability (S200=40.1%). While the annealed and melt-spun alloys are of single CaCu5-type structure phase with a more homogeneous composition and lower cell volume expansion rate (?V/V) on hydriding, and a dramatically improved cyclic stability (S200=73.6%?76.2%), although their activation rate, initial capacity and high-rate dischargeability are lowered somewhat. It is found that the decrease in both the electrocatalytic activity and the hydrogen diffusion rate of the annealed and melt-spun alloys is the main cause for their relatively lower high-rate dischargeability, and the improved cycling stability is due to their lower volume expansion on hydriding and more uniform composition.