Data driven computational design of stable oxygen evolution catalysts by DFT and machine learning:Promising electrocatalysts

The revolutionary development of machine learning(ML),data science,and analytics,coupled with its application in material science,stands as a significant milestone of the scientific community over the last decade.Investigating active,stable,and cost-efficient catalysts is crucial for oxygen evolution reaction owing to the significance in a range of electrochemical energy co nversion processes.In this work,we have demonstrated an efficient approach of high-throughput screening to find stable transition metal oxides under acid condition for high-performance oxygen evolution reaction(OER)catalysts through density functional theory(DFT)calculation and a machine learning algorithm.A methodology utilizing both the Materials Project database and DFT calculations was introduced to assess the acid stability under specific reaction conditions.Building upon this,OER catalytic activity of acid-stable materials was examined,highlighting potential OER catalysts that meet the required properties.We identified IrO_(2),Fe(SbO_(3))_(2),Co(SbO_(3))_(2),Ni(SbO_(3))_(2),FeSbO_(4),Fe(SbO_(3))4,MoWO_(6),TiSnO_(4),CoSbO_(4),and Ti(WO_(4))_(2)as promising catalysts,several of which have already been experimentally discovered for their robust OER performance,while others are novel for experimental exploration,thereby broadening the chemical scope for efficient OER electrocatalysts.Descriptors of the bond length of TM-O and the first ionization energy were used to unveil the OER activity origin.From the calculated results,guidance has been derived to effectively execute advanced high-throughput screenings for the discovery of catalysts with favorable properties.Furthermore,the intrinsic correlation between catalytic performance and various atomic and structural factors was elucidated using the ML algorithm.Through these approaches,we not only streamline the choice of the promising electrocatalysts but also offer insights for the design of varied catalyst models and the discovery of superior catalysts.

Effect of growth time on morphology and photovoltaic properties of ZnO nanowire array films

Single-crystalline ZnO nanowire arrays with different aspect ratios and nanowire densities were prepared by the hydrothermal growing method using polyethyleneimine （PEI） as a surfactant. PEI can only hinder the lateral growth of the ZnO nanowires, which is observed by high resolution transmission electron microscopy （HRTEM） analysis. Dye-sensitized solar cells were assembled by the ZnO nanowire arrays with different thicknesses, which can be controlled by the growing time and characterized using photocurrent-voltage measurements. Their photocurrent densities and energy allover conversion efficiencies increased with increasing ZnO nanowire lengths. Short-circuit current density of 4.31 mA.cm-2 and allover energy conversion efficiency of 0.87% were achieved with 12.9-μm-long ZnO nanowire arrays.

Synthesis and Characterization of Mesoporous Titania Particles and Thin Films

Well-organized mesoporous titania particles and thin films were successfully synthesized by using tetrabutyl titanate as the inorganic precursor and triblock copolymer （Pluronic P123） as the template via evaporationinduced self-assembly process. The resulting materials were characterized by high resolution transmission electron microscopy （HRTEM）, X-ray diffraction （XRD）. Fourier-transform infrared spectroscopy （FT-IR）,Brunauer-Emmett-Teller （BET） and atomic force microscopy （AFM）. Macro shape of mesoporous titania would greatly influence the mesostructure of materials, and the probable reasons were also discussed.

Fabrication of ultrafine Nd-Fe-B powder by a modified reduction-diffusion process

In order to obtain ultrafine Nd-Fe-B powder, a spray-dried precursor was treated by reduction-diffusion (R/D) process. And, unlike the conventional R/D process, calcium reduction that is a crucial step for the formation of Nd2Fe14B was performed without conglomerating the precursor with Ca powder. By adopting this modified process, it is possible to synthesize the hard magnetic Nd2Fe14B at the reaction temperature as low as 850 ℃. The average size of Nd2Fe14B particles that are uniformly distributed in the optimally treated powder was <<1 μm. Most Nd2Fe14B particles were enclosed with thin layers of Nd-rich phase. Typical magnetic properties of such powder without eliminating impurity CaO were iHc=～5.9 kOe, Br=～5.5 kG, and (BH)max=～6 MGOe.

Influence of Light Scattering on Transmission Spectra of Photonic Crystals of Anodized Alumina

散布的光被发现在阳极的氧化铝的 photonic 水晶的传播系列上有大影响。事件光被遵守布拉格法律的分叉的隧道或毛孔的一个常规数组使衍射。传播光的紧张与因为增加的孔，增加蚀刻时间或扩大 scatterers 减少。紧张的变化和在多孔的氧化铝膜对发生角度的传播系列的剧降的宽度从象胶体的 photonic 水晶那样的另外的 photonic 水晶显示出相当不同的特征。[从作者抽象]

Design of patterned sapphire substrates for GaN-based light-emitting diodes

A new method for patterned sapphire substrate （PSS） design is developed and proven to be reliable and cost-effective. As progress is made with LEDs＇ luminous efficiency, the pattern units of PSS become more complicated, and the effect of complicated geometrical features is almost impossible to study systematically by experiments only. By employing our new method, the influence of pattern parameters can be systematically studied, and various novel patterns are designed and optimized within a reasonable time span, with great improvement in LEDs＇ light extraction efficiency （LEE）. Clearly, PSS pattern design with such a method deserves particular attention. We foresee that GaN-based LEDs on these newly designed PSSs will achieve more progress in the coming years.

Influence of nitrogen gas on structure and properties of DLC films prepared by XeCl pulsed laser deposition

Diamond-like carbon (DLC) films were prepared by PLD process using 308 nm(XeCl) laser beam with high power (500 W) and high frequency(300 Hz). The effects of nitrogen pressure on the structure and properties of the DLC films under such extremely high power and repetition rate were studied. The results indicate that the microstructures of the films are varied from amorphous carbon to graphitized carbon in long-order with the increase of N2 pressure, and the optical properties of the films are deteriorated as compared to that of DLC films without nitrogen.

Optical Transmission Spectra of Anodic Aluminum Oxide Membranes with a Dual Layer-by-Layer Structure

By adjusting the anodization voltage periodically in the process of electrochemical oxidation of Muminum and subsequent chemical etching, anodic aluminum oxide membranes with a dual periodic layer-by-layer structure are prepared. Optical transmission spectra analyses prove that the dip position is dependent on the thickness of the layer and can be easily adjusted by the anodization voltage according to the Bragg-Snell formula. This result implies that the position and width of the stop band and the pass band in the visible and near infrared wavelength region can be designed and prepared arbitrarily. It is expected that these kinds of anodic aluminum oxide membranes may find applications in the fabrication of various optical devices.

Dielectric properties of BiFeO_3-PbTiO_3 thin films prepared by PLD

BiFeO3-PbTiO3 (BFO-PT) thin films were prepared on Pt/TiO2/SiO2/Si substrates by pulsed-laser deposition (PLD) technique under different oxygen pressures. The structures of the films were characterized by means of XRD. The current densities were performed to check the conductivity of the films. The dielectric constant and loss factor (tanδ) of the films were measured. The results show that the BFO-PT layers are mainly perovskite structured; the film deposited under 6.665 Pa exhibits low leakage current, low dielectric loss (0.017-0.041) and saturated hysteresis loop with polarization (Pr) value and coercive field (Ec) of 3 μC/cm2 and 109 kV/cm.

Enhancement of Er3+Emission from an Er−Si Codoped Al_(2)O_(3) Film by Stacking Si−Doped Al2O3 Sublayers

A multilayer film(multi-film),consisting of alternate Er-Si-codoped Al_(2)O_(3)(ESA)and Si−doped Al_(2)O_(3)(SA)sublayers,is synthesized by co−sputtering from separated Er,Si,and Al2O3 targets.The dependence of Er^(3+)related photoluminescence(PL)properties on annealing temperatures over 700–1100°C is studied.The maximum intensity of Er^(3+) photoluminance(PL),about 10 times higher than that of the monolayer film,is obtained from the multi−film annealed at 950°C.The enhancement of Er^(3+) PL intensity is attributed to the energy transfer from the silicon nanocrystals(Si−NCs)to the neighboring Er^(3+) ions.The effective characteristic interaction distance(or the critical ET length)between Er and carriers(Si−NCs)is∼3 nm.The PL intensity exhibits a nonmonotonic temperature dependence.Meanwhile,the PL integrated intensity at room temperature is about 30%higher than that at 14 K.

Micro-Photoluminescence Confocal Mapping of Single V-Grooved GaAs Quantum Wire

We perform the micro-photoluminescence measurement at low temperatures and a scanning optical mapping with high spatial resolution of a single V-grooved GaAs quantum wire modified by the selective ion-implantation and rapid thermally annealing. While the mapping shows the luminescences respectively from the quantum wires and from quantum well areas between quantum wires in general, the micro-photoluminescence at liquid He temperatures reveals a plenty of spectral structures of the PL band for a single quantum wire. The spectral structures are attributed to the inhomogeneity and non-uniformity of both the space structure and compositions of real wires as well as the defects nearby the interface between quantum wire and surrounding quantum well structures. All these make the excitons farther localized in quasi-zero-dimensional quantum potential boxes related to these non-uniformity and/or defects. The results also demonstrate the ability of micro-photoluminescence measurement and mapping for the characterization of both opto-electronic and structural properties of real quantum wires.

High-speed multiwavelength InGaAs/InP quantum well nanowire array micro-LEDs for next generation optical communications

Miniaturized light sources at telecommunication wavelengths are essential components for on-chip optical communication systems.Here,we report the growth and fabrication of highly uniform p-i-n core-shell InGaAs/InP single quantum well(QW)nanowire array light emitting diodes(LEDs)with multi-wavelength and high-speed operations.Two-dimensional cathodoluminescence mapping reveals that axial and radial QWs in the nanowire structure contribute to strong emission at the wavelength of~1.35 and~1.55μm,respectively,ideal for low-loss optical communications.As a result of simultaneous contributions from both axial and radial QWs,broadband electroluminescence emission with a linewidth of 286 nm is achieved with a peak power of~17μW.A large spectral blueshift is observed with the increase of applied bias,which is ascribed to the band-filling effect based on device simulation,and enables voltage tunable multi-wavelength operation at the telecommunication wavelength range.Multi-wavelength operation is also achieved by fabricating nanowire array LEDs with different pitch sizes on the same substrate,leading to QW formation with different emission wavelengths.Furthermore,high-speed GHz-level modulation and small pixel size LED are demonstrated,showing the promise for ultrafast operation and ultracompact integration.The voltage and pitch size controlled multi-wavelength highspeed nanowire array LED presents a compact and efficient scheme for developing high-performance nanoscale light sources for future optical communication applications.

质子注入和快速退火对GaAs/AlGaAs量子阱红外探测器的影响

利用质子注入和快速退火技术改变GaAs/AlGaAs量子阱能级分布,使量子阱红外探测器的光电特性发生变化,在较大地移动了探测波长的同时,探测器的响应率、探测率以及暗电流特性也发生相应变化.在质子注入剂量为2.5×1015cm-2、快速退火条件为950℃、30s时,峰值探测波长移动2μm.

质子注入和快速退火对GaAs/AlGaAs量子阱能级结构的调整

本文介绍利用界面混合技术对ＧａＡｓ／ＡｌＧａＡｓ量子阱结构进行微调，通过荧光光谱和光响应电流谱给出了质子注入和快速返火对禁带宽度及导带内子带位置的影响，荧光光谱峰位随注入剂量（５ｘ１０４～５ｘ１０１５ｃｍ２）的增加从７６６ｕｍ持续蓝移至７５３ｕｍ，光响应峰值波长从８．２ｕｍ移至１０．３ｕｍ．

Large area van der Waals epitaxy of II-VI CdSe thin films for flexible optoelectronics and full-color imaging

The demand for future semiconductor devices with enhanced performance and lower cost has driven the development of epitaxial growth of high quality,free-standing semiconductor thin film materials without the requirement of lattice matching to the substrate,as well as their transfer to other substrates and associated device processing technology.This work presents a study on the van der Waals epitaxy based molecular beam epitaxy of CdSe thin films on two-dimensional layered mica substrates,as well as related etch-free layer transfer technology of large area,free-standing layers and their application in flexible photodetectors for full-color imaging.The photoconductor detectors based on these flexible CdSe thin films demonstrate excellent device performance at room temperature in terms of responsivity(0.2 A·W^(-1))and detectivity(1.5×10^(12)Jones),leading to excellent full-color imaging quality in the visible spectral range.An etch-free and damage-free layer transfer method has been developed for transferring these CdSe thin films from mica to other substrate for further device processing and integration.These results demonstrate the feasibility of van der Waals epitaxy method for growing high quality,large area,and free-standing epitaxial layers without the requirement for lattice matching to substrate for applications in low-cost flexible and/or monolithic integrated optoelectronic devices.

A Review on Zinc Sulphide Thin Film Fabrication for Various Applications Based on Doping Elements

Zinc Sulfide (ZnS) thin film has attracted increasing attention due to their potential applications in the new generation of nano-electronics and opto-electronics devices. The physical and chemical properties of ZnS have outstanding quality for different applications. Moreover, ZnS doped with various elements are creating a new era for both academic research and industrial applications. So, the optical properties of modified ZnS thin film will help us to find a suitable doping element for convenient deposition which may enhance the conductance and transmitting properties of the film. This review work has been carried out to explore the four-modification elements that constitute Cu, Ni, Co & Fe as descending order of atomic number corresponding to Zn, along with some potential applications considering the recent research work with other doping elements too such as Al, C, Pt etc. For example, FE, FET, Catalytic, Solar cell, Electroluminescence, Fuel cell, different sensors (Chemical sensors, Bio-sensors, Humidity sensors, light sensors, UV light sensors) and nanogenerators use ZnS thin film.

Thick-Film Negative-Temperature-Coefficient Thermistors with a Linear Resistance-Temperature Relation

The effect of the resistance R of Mn1.85Co0.3Ni0.85O4(MCN)thick-film negative-temperature-coefficient(NTC)thermistors on temperature T is studied carefully.Interestingly,the R–T relation is found to be decided simultaneously by the characteristic of the MCN oxide and the electrode structure of the NTC thermistor.For plane end electrodes,the R–T relation is nonlinear.However,for plane fork electrodes,the R–T relation can be linear.To clarify the intrinsic mechanism of the linear R–T relation,the electric field distribution in the MCN thick film is simulated.The obtained results suggest that the non-uniform electric field distribution between the electrodes is responsible for the R–T relation linearization.

Ballistic transport and quantum interference in InSb nanowire devices

An experimental realization of a ballistic superconductor proximitized semiconductor nanowire device is a necessary step towards engineering topological quantum electronics. Here, we report on ballistic transport in In Sb nanowires grown by molecular-beam epitaxy contacted by superconductor electrodes. At an elevated temperature, clear conductance plateaus are observed at zero magnetic field and in agreement with calculations based on the Landauer formula. At lower temperature, we have observed characteristic Fabry–Pérot patterns which confirm the ballistic nature of charge transport.Furthermore, the magnetoconductance measurements in the ballistic regime reveal a periodic variation related to the Fabry–Pérot oscillations. The result can be reasonably explained by taking into account the impact of magnetic field on the phase of ballistic electron＇s wave function, which is further verified by our simulation. Our results pave the way for better understanding of the quantum interference effects on the transport properties of In Sb nanowires in the ballistic regime as well as developing of novel device for topological quantum computations.

Polarization-dependent optical engineering of ferroelectric domains

Ferroelectric domain engineering with infrared femtosecond laser pulses has been a powerful technique to achieve a spatially modulated second-order nonlinear coefficient in three dimensions.However,studies regarding the in-fluence of laser writing conditions on the light-induced ferroelectric domain inversion remain limited.Herein,an experimental study to reveal the role of laser polarization in light-induced domain inversions is discussed.The dependence of the optical threshold and maximal writing depth of inverted domains on light polarization is ex-perimentally investigated.The results are explained by considering the second-order nonlinear optical properties and birefringence-induced focus splitting in the crystal.These findings are useful in fabricating high-quality and large-scale ferroelectric domain structures for applications in optics,electronics,and quantum technologies.