Analyzing the surface passivity effect of germanium oxynitride:a comprehensive approach through first principles simulation and interface state density

High-purity germanium(HPGe)detectors,which are used for direct dark matter detection,have the advantages of a low threshold and excellent energy resolution.The surface passivation of HPGe has become crucial for achieving an extremely low energy threshold.In this study,first-principles simulations,passivation film preparation,and metal oxide semiconductor(MOS)capacitor characterization were combined to study surface passivation.Theoretical calculations of the energy band structure of the -H,-OH,and -NH_(2) passivation groups on the surface of Ge were performed,and the interface state density and potential with five different passivation groups with N/O atomic ratios were accurately analyzed to obtain a stable surface state.Based on the theoretical calculation results,the surface passivation layers of the Ge_(2)ON_(2) film were prepared via magnetron sputtering in accordance with the optimum atomic ratio structure.The microstructure,C-V,and I-V electrical properties of the layers,and the passivation effect of the Al/Ge_(2)ON_(2)/Ge MOS were characterized to test the interface state density.The mean interface state density obtained by the Terman method was 8.4×10^(11) cm^(-2) eV^(-1).The processing of germanium oxynitrogen passivation films is expected to be used in direct dark matter detection of the HPGe detector surface passivation technology to reduce the detector leakage currents.

A 3D In-vitro model of the human dentine interface shows long-range osteoinduction from the dentine surface

Emerging regenerative cell therapies for alveolar bone loss have begun to explore the use of cell laden hydrogels for minimally invasive surgery to treat small and spatially complex maxilla-oral defects.However,the oral cavity presents a unique and challenging environment for in vivo bone tissue engineering,exhibiting both hard and soft periodontal tissue as well as acting as key biocenosis for many distinct microbial communities that interact with both the external environment and internal body systems,which will impact on cell fate and subsequent treatment efficacy.Herein,we design and bioprint a facile 3D in vitro model of a human dentine interface to probe the effect of the dentine surface on human mesenchymal stem cells(hMSCs)encapsulated in a microporous hydrogel bioink.We demonstrate that the dentine substrate induces osteogenic differentiation of encapsulated hMSCs,and that both dentine andβ-tricalcium phosphate substrates stimulate extracellular matrix production and maturation at the gel-media interface,which is distal to the gel-substrate interface.Our findings demonstrate the potential for long-range effects on stem cells by mineralized surfaces during bone tissue engineering and provide a framework for the rapid development of 3D dentine-bone interface models.

Love wave propagation in one-dimensional piezoelectric quasicrystal multilayered nanoplates with surface effects

The exact solutions for the propagation of Love waves in one-dimensional(1D)hexagonal piezoelectric quasicrystal(PQC)nanoplates with surface effects are derived.An electro-elastic model is developed to investigate the anti-plane strain problem of Love wave propagation.By introducing three shape functions,the wave equations and electric balance equations are decoupled into three uncorrelated problems.Satisfying the boundary conditions of the top surface on the covering layer,the interlayer interface,and the matrix,a dispersive equation with the influence of multi-physical field coupling is provided.A surface PQC model is developed to investigate the surface effects on the propagation behaviors of Love waves in quasicrystal(QC)multilayered structures with nanoscale thicknesses.A novel dispersion relation for the PQC structure is derived in an explicit closed form according to the non-classical mechanical and electric boundary conditions.Numerical examples are given to reveal the effects of the boundary conditions,stacking sequence,characteristic scale,and phason fluctuation characteristics on the dispersion curves of Love waves propagating in PQC nanoplates with surface effects.

Surface phonon resonance:A new mechanism for enhancing photonic spin Hall effect and refractive index sensor

Metal-based surface plasmon resonance(SPR)plays an important role in enhancing the photonic spin Hall effect(SHE)and developing sensitive optical sensors.However,the very large negative permittivities of metals limit their applications beyond the near-infrared regime.In this work,we theoretically present a new mechanism to enhance the photonic SHE by taking advantage of SiC-supported surface phonon resonance(SPhR)in the mid-infrared regime.The transverse displacement of photonic SHE is very sensitive to the wavelength of incident light and the thickness of SiC layer.Under the optimal parameter setup,the calculated largest transverse displacement of SiC-based SPhR structure reaches up to 163.8 ym,which is much larger than the condition of SPR.Moreover,an NO_(2) gas sensor based on the SPhR-enhanced photonic SHE is theoretically proposed with the superior sensing performance.Both the intensity and angle sensitivity of this sensor can be effectively manipulated by varying the damping rate of SiC.The results may provide a promising paradigm to enhance the photonic SHE in the mid-infrared region and open up new opportunity of highly sensitive refractive index sensors.

A new pathway towards all-electric spintronics:electric-field control of spin states through surface/interface effects

Manipulation of spin states via purely electric means forms the research branch "all-electric spintronics".In this paper,we briefly review recent progress relating to the all-electric spintronics,including electric-field control of Rashba spin-orbit coupling,magnetic anisotropy,exchange bias,ferromagnetism,and other forms of magnetoelectric coupling.Special focus is given to surface/interface systems,including semiconductor(oxide) heterostructures,magnetic/nonmagnetic surfaces,semiconductor-metal interfaces,and other nanostructures,which can be good candidates for functional materials for spintronic.

Ultralow Interfacial Thermal Resistance of Graphene Thermal Interface Materials with Surface Metal Liquefaction

Developing advanced thermal interface materials(TIMs)to bridge heat-generating chip and heat sink for constructing an efficient heat transfer interface is the key technology to solve the thermal management issue of high-power semiconductor devices.Based on the ultra-high basal-plane thermal conductivity,graphene is an ideal candidate for preparing high-performance TIMs,preferably to form a vertically aligned structure so that the basal-plane of graphene is consistent with the heat transfer direction of TIM.However,the actual interfacial heat transfer efficiency of currently reported vertically aligned graphene TIMs is far from satisfactory.In addition to the fact that the thermal conductivity of the vertically aligned TIMs can be further improved,another critical factor is the limited actual contact area leading to relatively high contact thermal resistance(20-30 K mm^(2) W^(−1))of the“solid-solid”mating interface formed by the vertical graphene and the rough chip/heat sink.To solve this common problem faced by vertically aligned graphene,in this work,we combined mechanical orientation and surface modification strategy to construct a three-tiered TIM composed of mainly vertically aligned graphene in the middle and micrometer-thick liquid metal as a cap layer on upper and lower surfaces.Based on rational graphene orientation regulation in the middle tier,the resultant graphene-based TIM exhibited an ultra-high thermal conductivity of 176 W m^(−1) K^(−1).Additionally,we demonstrated that the liquid metal cap layer in contact with the chip/heat sink forms a“liquid-solid”mating interface,significantly increasing the effective heat transfer area and giving a low contact thermal con-ductivity of 4-6 K mm^(2) W^(−1) under packaging conditions.This finding provides valuable guidance for the design of high-performance TIMs based on two-dimensional materials and improves the possibility of their practical application in electronic thermal management.

The effect of anisotropic surface tension on the morphological stability of planar interface during directional solidification

This paper considers the effect of the anisotropic surface tension on the morphological stability of the planar interface during directional solidification. When the expression exhibiting the four-fold symmetry is included, the modified absolute stability criterion is obtained by employing the multi-variable expansion method. The linear stability analysis reveals that for the given temperature gradient, as the anisotropic surface tension parameter increases, the stability zone tends to decrease.

Solid-gas interface thermal conductance for the thermal barrier coating with surface roughness:The confinement effect

The yttria-stabilized zirconia(YSZ)is a famous thermal barrier coating material to protect hot-end components of an engine.As a characteristic feature of the YSZ,the surface roughness shall play an important role in the interface thermal conductance between the YSZ and gas,considering that the gas is typically at an extremely high temperature.We investigate the effect of the surface roughness on the thermal conductance of the YSZ-gas interface with surface roughness described by nanoscale pores on the surface of the YSZ.We reveal two competitive mechanisms related to the microstructure of the pore,i.e.,the actual contact area effect and the confinement effect.The increase of the pore depth will enlarge the actual contact area between the YSZ and gas,leading to enhancement of the solid-gas interface thermal conductance.In contrast to the positive actual contact area effect,the geometry-induced confinement effect greatly reduces the interface thermal conductance.These findings shall offer some fundamental understandings for the microscopic mechanisms of the YSZ-gas interface thermal conductance.

Elastic behavior of disclination dipole near nanotube with surface/interface effect

In this paper, we present an analytical solution of the interaction of the nanotube （NT） with a wedge disclination dipole in nanotube-based composites. The corresponding boundary value problem is solved exactly by using complex potential functions. The explicit expression of the force exerted on disclination dipole is given by using the generalized Peach- Koehler formula. As a numerical illustration, both the equilibrium position and the stability of the disclination dipole are evaluated for different material combinations, relative thickness of an NT, surface/interface effects, and the features of the disclination dipole. The results show that as the thickness of the NT layer increases, the NT has a relatively major role in the force acting on the disclination dipole in the NT-based composite. The cooperative effect of surface/interface stresses and the NT becomes considerable as the increase of NT layer thickness. The equilibrium position may occur, even more than one, due to the influences of the surface/interface stress and the NT thickening. The influences of the surface/interface stresses and the thickness of the NT layer on the force are greatly dependent on the disclination angle.

First-principles thermodynamics of metal-oxide surfaces andinterfaces:A case study review

An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow engineering the microstructures for desired properties through smartly designing fabrication processing parameters.This is demonstrated for SnO2 nano-particle surfaces and also a technologically important Ag-SnO2 interface fabricated by in-situ internal oxidation.Based on defect thermodynamics,we first modeled and calculated the equilibrium surface and interface structures,and as well corresponding properties,as a function of the ambient temperature and oxygen partial pressure.A series of first principles energetics calculations were then performed to construct the equilibrium surface and interface phase diagrams,to describe the environment dependence of the microstructures and properties of the surfaces and interfaces during fabrication and service conditions.The use and potential application of these phase diagrams as a process design tool were suggested and discussed.

Surface diffraction beamline at the SSRF

BL02U2 of the Shanghai Synchrotron Radiation Facility is a surface diffraction beamline with a photon flux of 5.5×10^(12) photons/s at 10 keV and a beam size of 160µm×80µm at the sample site.It is dedicated to studying surfaces(solid-vacuum,solid-gas)and interfaces(solid-solid,solid-liquid,and liquid-liquid)in nanoscience,condensed matter,and soft matter systems using various surface scattering techniques over an energy range of 4.8-28 keV with transmission and reflection modes.Moreover,BL02U2 has a high energy resolution,high angular resolution,and low beam divergence,which can provide excellent properties for X-ray diffraction experiments,such as grazing incident X-ray diffraction,X-ray reflectivity,crystal truncation rods,and liquid X-ray scattering.Diversity of in situ environments can also be provided for the samples studied.This paper describes the setup of the new beamline and its applications in various fields.

Stabilizing iridium sites via interface and reconstruction regulations for water oxidation in alkaline and acidic media

Exploring effective iridium(Ir)-based electrocatalysts with stable iridium centers is highly desirable for oxygen evolution reaction(OER).Herein,we regulated the incorporation manner of Ir in Co_(3)O_(4)support to stabilize the Ir sites for effective OER.When anchored on the surface of Co_(3)O_(4)in the form of Ir(OH)_6 species,the created Ir-OH-Co interface leads to a limited stability and poor acidic OER due to Ir leaching.When doped into Co_(3)O_(4)lattice,the analyses of X-ray absorption spectroscopy,in-situ Raman,and OER measurements show that the partially replacement of Co in Co_(3)O_(4)by Ir atoms inclines to cause strong electronic effect and activate lattice oxygen in the presence of Ir-O-Co interface,and simultaneously master the reconstruction effect to mitigate Ir dissolution,realizing the improved OER activity and stability in alkaline and acidic environments.As a result,Ir_(lat)@Co_(3)O_(4)with Ir loading of 3.67 wt%requires 294±4 mV/285±3 mV and 326±2 mV to deliver 10 mA cm^(-2)in alkaline(0.1 M KOH/1.0 M KOH)and acidic(0.5 M H_(2)SO_(4))solution,respectively,with good stability.

Impact of oxygen incorporation on interface optimization and defect suppression for efficiency enhancement in Cu_(2)ZnSn(S,Se)_(4)solar cells

Kesterite Cu_(2)ZnSn(S,Se)_(4)(CZTSSe)solar cells suffer from severe carrier recombination,limiting the photovoltaic performance.Unfavorable energy band alignment at the p-n junction and defective front interface are two main causes.Herein,oxygen incorporation in CZTSSe via absorber air-annealing was developed as a strategy to optimize its surface photoelectric property and reduce the defects.With optimized oxygen incorporation conditions,the carrier separation and collection behavior at the front interface of the device is improved.In particular,it is found that oxygen incorporated absorber exhibits increased band bending,larger depletion region width,and suppressed absorber defects.These indicate the dynamic factors for carrier separation become stronger.Meanwhile,the increased potential difference between grain boundaries and intra grains combined with the decreased concentration of interface deep level defect in the absorber provide a better path for carrier transport.As a consequence,the champion efficiency of CZTSSe solar cells has been improved from 9.74%to 12.04%with significantly improved open-circuit voltage after optimized air-annealing condition.This work provides a new insight for interface engineering to improve the photoelectric conversion efficiency of CZTSSe devices.

AFM and XPS Study on the Surface and Interface States of CuPc and SiO_2 Films

A CuPc/SiO2 sample is fabricated. Its morphology is characterized by atomic force microscopy, and the electron states are investigated by X-ray photoelectron spectroscopy. In order to investigate these spectra in detail, all of these spectra are normalized to the height of the most intense peak,and each component is fitted with a single Gaussian function. Analysis shows that the O element has great bearing on the electron states and that SiO2 layers produced by spurting technology are better than those produced by oxidation technology.

In-situ coupling construction of interface bridge to enhance electrochemical stability of all solid-state lithium metal batteries

Polymer-based composite electrolytes composed of three-dimensional Li_(6.4)La_(3)Zr_(2)Al_(0.2)O_(12)(3D-LLZAO)have attracted increasing attention due to their continuous ion conduction and satisfactory mechanical properties.However,the organic/inorganic interface is incompatible,resulting in slow lithium-ion transport at the interface.Therefore,the compatibility of organic/inorganic interface is an urgent problem to be solved.Inspired by the concept of“gecko eaves”,polymer-based composite solid electrolytes with dense interface structures were designed.The bridging of organic/inorganic interfaces was established by introducing silane coupling agent(3-chloropropyl)trimethoxysilane(CTMS)into the PEO-3D-LLZAO(PL)electrolyte.The in-situ coupling reaction improves the interface affinity,strengthens the organic/inorganic interaction,reduces the interface resistance,and thus achieves an efficient interface ion transport network.The prepared PEO-3D-LLZAO-CTMS(PLC)electrolyte exhibits enhanced ionic conductivity of 6.04×10^(-4)S cm^(-1)and high ion migration number(0.61)at 60℃and broadens the electrochemical window(5.1 V).At the same time,the PLC electrolyte has good thermal stability and high mechanical properties.Moreover,the Li Fe PO_(4)|PLC|Li battery has excellent rate performance and cycling stability with a capacity decay rate of 2.2%after 100 cycles at 60℃and 0.1 C.These advantages of PLC membranes indicate that this design approach is indeed practical,and the in-situ coupling method provides a new approach to address interface compatibility issues.

Different bactericidal abilities of plasma-activated saline with various reactive species prepared by surface plasma-activated air and plasma jet combinations

Plasma-activated water(PAW),as an extended form of cold atmospheric-pressure plasma,greatly expands the application of plasma-based technology.The biological effects of PAW are closely related to the aqueous reactive species,which can be regulated by the activation process.In this study,surface plasma-activated air(SAA)and a He+O_(2)plasma jet(Jet)were parallelly combined(the SAA+Jet combination)or sequentially combined(the SAA→Jet combination and the Jet→SAA combination)to prepare plasma-activated saline(PAS).The PAS activated by the combinations exhibited stronger bactericidal effects than that activated by the SAA or the Jet alone.The concentrations of H_(2)O_(2)and NO_(2)^(-)were higher in the PAS activated by the Jet→SAA combination,while ONOO^(-)concentrations were close in the three kinds of PAS and^(1)O_(2)concentrations were higher in the PAS activated by the SAA+Jet combination.The analysis of scavengers also demonstrated that H_(2)O_(2),^(1)O_(2),and ONOO^(-)in the PAS activated by the SAA+Jet combination,and^(1)O_(2)in the PAS activated by the Jet→SAA combination played critical roles in bactericidal effects.Further,the effective placement time of the three PAS varied,and the PAS activated by the Jet→SAA combination could also inactivate 2.6-log_(10)of MRSA cells after placement for more than 60 min.The regulation of reactive species in plasma-activated water via different combinations of plasma devices could improve the directional application of plasma-activated water in the biomedical field.

Calculation and Analysis of TVMS Considering Profile Shifts and Surface Wear Evolution Process of Spur Gear

Profile shift is a highly effective technique for optimizing the performance of spur gear transmission systems.However,tooth surface wear is inevitable during gear meshing due to inadequate lubrication and long-term operation.Both profile shift and tooth surface wear(TSW)can impact the meshing characteristics by altering the involute tooth profile.In this study,a tooth stiffness model of spur gears that incorporates profile shift,TSW,tooth deformation,tooth contact deformation,fillet-foundation deformation,and gear body structure coupling is established.This model efficiently and accurately determines the time-varying mesh stiffness(TVMS).Additionally,an improved wear depth prediction method for spur gears is developed,which takes into consideration the mutually prime teeth numbers and more accurately reflects actual gear meshing conditions.Results show that consideration of the mutual prime of teeth numbers will have a certain impact on the TSW process.Furthermore,the finite element method(FEM)is employed to accurately verify the values of TVMS and load sharing ratio(LSR)of profile-shifted gears and worn gears.This study quantitatively analyzes the effect of profile shift on the surface wear process,which suggests that gear profile shift can partially alleviate the negative effects of TSW.The contribution of this study provides valuable insights into the design and maintenance of spur gear systems.

Stabilizing Buried Interface via Synergistic Effect of Fluorine and Sulfonyl Functional Groups Toward Efficient and Stable Perovskite Solar Cells

The interfacial defects and energy barrier are main reasons for interfacial nonradiative recombination.In addition,poor perovskite crystallization and incomplete conversion of PbI_(2) to perovskite restrict further enhancement of the photovoltaic performance of the devices using sequential deposition.Herein,a buried interface stabilization strategy that relies on the synergy of fluorine(F)and sulfonyl(S=O)functional groups is proposed.A series of potassium salts containing halide and non-halogen anions are employed to modify SnO_(2)/perovskite buried interface.Multiple chemical bonds including hydrogen bond,coordination bond and ionic bond are realized,which strengthens interfacial contact and defect passivation effect.The chemical interaction between modification molecules and perovskite along with SnO_(2) heightens incessantly as the number of S=O and F augments.The chemical interaction strength between modifiers and perovskite as well as SnO_(2) gradually increases with the increase in the number of S=O and F.The defect passivation effect is positively correlated with the chemical interaction strength.The crystallization kinetics is regulated through the compromise between chemical interaction strength and wettability of substrates.Compared with Cl−,all non-halogen anions perform better in crystallization optimization,energy band regulation and defect passivation.The device with potassium bis(fluorosulfonyl)imide achieves a tempting efficiency of 24.17%.

Spatiotemporal variation of land surface temperature and its driving factors in Xinjiang,China

Land surface temperature(LST) directly affects the energy balance of terrestrial surface systems and impacts regional resources, ecosystem evolution, and ecosystem structures. Xinjiang Uygur Autonomous Region is located at the arid Northwest China and is extremely sensitive to climate change. There is an urgent need to understand the distribution patterns of LST in this area and quantitatively measure the nature and intensity of the impacts of the major driving factors from a spatial perspective, as well as elucidate the formation mechanisms. In this study, we used the MOD11C3 LST product developed on the basis of Moderate Resolution Imaging Spectroradiometer(MODIS) to conduct regression analysis and determine the spatiotemporal variation and differentiation pattern of LST in Xinjiang from 2000 to 2020. We analyzed the driving mechanisms of spatial heterogeneity of LST in Xinjiang and the six geomorphic zones(the Altay Mountains, Junggar Basin, Tianshan Mountains, Tarim Basin, Turpan-Hami(Tuha) Basin, and Pakakuna Mountain Group) using geographical detector(Geodetector) and geographically weighted regression(GWR) models. The warming rate of LST in Xinjiang during the study period was 0.24℃/10a, and the spatial distribution pattern of LST had obvious topographic imprints, with 87.20% of the warming zone located in the Gobi desert and areas with frequent human activities, and the cooling zone mainly located in the mountainous areas. The seasonal LST in Xinjiang was at a cooling rate of 0.09℃/10a in autumn, and showed a warming trend in other seasons. Digital elevation model(DEM), latitude, wind speed, precipitation, normalized difference vegetation index(NDVI), and sunshine duration in the single-factor and interactive detections were the key factors driving the LST changes. The direction and intensity of each major driving factor on the spatial variations of LST in the study area were heterogeneous. The negative feedback effect of DEM on the spatial differentiation of LST was the strongest. Lower latitudes, lower vegetation coverage, lower levels of precipitation, and longer sunshine duration increased LST. Unused land was the main heat source landscape, water body was the most important heat sink landscape, grassland and forest land were the land use and land cover(LULC) types with the most prominent heat sink effect, and there were significant differences in different geomorphic zones due to the influences of their vegetation types, climatic conditions, soil types, and human activities. The findings will help to facilitate sustainable climate change management, analyze local climate and environmental patterns, and improve land management strategies in Xinjiang and other arid areas.

Boundary Conditions for Momentum and Vorticity at an Interface between Two Fluids

Boundary conditions for momentum and vorticity have been precisely derived, paying attention to the physical meaning of each mathematical expression of terms rigorously obtained from the basic equations: Navier-Stokes equation and the equation of vorticity transport. It has been shown first that a contribution of fluid molecules crossing over a conceptual surface moving with fluid velocity due to their fluctuating motion is essentially important to understanding transport phenomena of momentum and vorticity. A notion of surface layers, which are thin layers at both sides of an interface, has been introduced next to elucidate the transporting mechanism of momentum and vorticity from one phase to the other at an interface through which no fluid molecules are crossing over. A fact that a size of δV, in which reliable values of density, momentum, and velocity of fluid are respectively defined as a volume-averaged mass of fluid molecules, a volume-averaged momentum of fluid molecules and a mass-averaged velocity of fluid molecules, is not infinitesimal but finite has been one of the key factors leading to the boundary conditions for vorticity at an interface between two fluids. The most distinguished characteristics of the boundary conditions derived here are the zero-value conditions for a normal component of momentum flux and tangential components of vorticity flux, at an interface.