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.

Databases of 2D material-substrate interfaces and 2D charged building blocks

Discovery of materials using“bottom-up”or“top-down”approach is of great interest in materials science.Layered materials consisting of two-dimensional(2D)building blocks provide a good platform to explore new materials in this respect.In van der Waals(vdW)layered materials,these building blocks are charge neutral and can be isolated from their bulk phase(top-down),but usually grow on substrate.In ionic layered materials,they are charged and usually cannot exist independently but can serve as motifs to construct new materials(bottom-up).In this paper,we introduce our recently constructed databases for 2D material-substrate interface(2DMSI),and 2D charged building blocks.For 2DMSI database,we systematically build a workflow to predict appropriate substrates and their geometries at substrates,and construct the 2DMSI database.For the 2D charged building block database,1208 entries from bulk material database are identified.Information of crystal structure,valence state,source,dimension and so on is provided for each entry with a json format.We also show its application in designing and searching for new functional layered materials.The 2DMSI database,building block database,and designed layered materials are available in Science Data Bank at https://doi.org/10.57760/sciencedb.j00113.00188.

Revealing the potential of apparent critical current density of Li/garnet interface with capacity perturbation strategy

Apparent critical current density(j_(Ac)^(a))of garnet all-solid-state lithium metal symmetric cells(ASSLSCs)is a fundamental parameter for designing all-solid-state lithium metal batteries.Nevertheless,how much the possible maximum apparent current density that a given ASSLSC system can endure and how to reveal this potential still require study.Herein,a capacity perturbation strategy aiming to better measure the possible maximum j_(Ac)^(a)is proposed for the first time.With garnet-based plane-surface structure ASSLSCs as an exemplification,the j_(Ac)^(a)is quite small when the capacity is dramatically large.Under a perturbed capacity of 0.001 mA h cm^(-2),the j_(Ac)^(a)is determined to be as high as 2.35 mA cm^(-2)at room temperature.This investigation demonstrates that the capacity perturbation strategy is a feasible strategy for measuring the possible maximum j_(Ac)^(a)of Li/solid electrolyte interface,and hopefully provides good references to explore the critical current density of other types of electrochemical systems.

Interface,lattice strain and dislocation density of SiC_p/Al composite consolidated by equal channel angular pressing and torsion

Powder mixture of pure A1 and oxidized SiC was consolidated into 10% （mass fraction） SiCp/AI composites at 523 K by equal channel angular pressing and torsion （ECAP-T）. The interfacial bonding of the composites was characterized by transmission electron microscopy （TEM） and high resolution transmission electron microscopy （HRTEM）. The selected area electron diffraction （SAED） for the interface was investigated. The elements at the interface were scanned by energy dispersive spectroscopy （EDS） and the EDS mapping was also obtained. X-ray diffraction （XRD） analysis was carried out for the composites fabricated by 1 pass, 2 passes and 4 passes ECAP-T. According to the XRD analysis, the influences of ECAP-T pass on the Bragg angle and interplanar spacing for AI crystalline planes were studied. The results show that after ECAP-T, the interface between A1 and SiC within the composites is a belt of amorphous SiO2 containing a trace of A1, Si and C which diffused from the matrix and the reinforcement. With the growing ECAP-T pass, the Bragg angle decreases and interplanar spacing increases for A1 crystalline planes, due to the accumulated lattice strain. The increasing lattice strain of A1 grains also boosts the density of the dislocation within A1 grains.

High density gas state at water/graphite interface studied by molecular dynamics simulation

In this paper molecular dynamics simulations are performed to study the accumulation behaviour of N2 and H2 at water/graphite interface under ambient temperature and pressure. It finds that both N2 and H2 molecules can accumulate at the interface and form one of two states according to the ratio of gas molecules number to square of graphite surface from our simulation results： gas films （pancake-like） for a larger ratio and nanobubbles for a smaller ratio. In addition, we discuss the stabilities of nanobubbles at different environment temperatures. Surprisingly, it is found that the density of both kinds of gas states can be greatly increased, even comparable with that of the liquid N2 and liquid H2. The present results are expected to be helpful for the understanding of the stable existence of gas film （pancake-like） and nanobubbles.

DISAPPEARANCE OF INTERFACES FOR DEGENERATE PARABOLIC EQUATIONS WITH VARIABLE DENSITY AND ABSORPTION

In this article, the authors deal with the Cauchy problem of a nonlinear parabolic equation with variable density and absorption. By using energy methods, the authors prove that the interfaces can disappear in finite time under some assumptions on the density functions.

Fermi level pinning effects at gate–dielectric interfaces influenced by interface state densities

The dependences of Fermi-level pinning on interface state densities for the metal-dielectric, ploycrystalline silicon-dielectric, and metal silicide-dielectric interfaces are investigated by calculating their effective work functions and their pinning factors. The Fermi-level pinning factors and effective work functions of the metal-dielectric interface are observed to be more susceptible to the increasing interface state densities, differing significantly from that of the ploycrystalline silicon-dielectric interface and the metal silicide-dielectric interface. The calculation results indicate that metal silicide gates with high-temperature resistance and low resistivity are a more promising choice for the design of gate materials in metal-oxide semiconductor（MOS） technology.

Inversion of 3D density interface with PSO-BP method

BP( Back Propagation) neural network and PSO( Particle Swarm Optimization) are two main heuristic optimization methods,and are usually used as nonlinear inversion methods in geophysics. The authors applied BP neural network and BP neural network optimized with PSO into the inversion of 3D density interface respectively,and a comparison was drawn to demonstrate the inversion results. To start with,a synthetic density interface model was created and we used the proceeding inversion methods to test their effectiveness. And then two methods were applied into the inversion of the depth of Moho interface. According to the results,it is clear to find that the application effect of PSO-BP is better than that of BP network. The BP network structures used in both synthetic and field data are consistent in order to obtain preferable inversion results. The applications in synthetic and field tests demonstrate that PSO-BP is a fast and effective method in the inversion of 3D density interface and the optimization effect is evident compared with BP neural network merely,and thus,this method has practical value.

Characterization of Interface State Density of Ni/p-GaN Structures by Capacitance/Conductance-Voltage-Frequency Measurements

For the frequency range of I kHz-lOMHz, the interface state density of Ni contacts on p-GaN is studied using capacitance-voltage （C-V） and conductance-frequency-voltage （G-f-V） measurements at room temperature. To obtain the real capacitance and interface state density of the Ni/p-GaN structures, the effects of the series resistance （Rs） on high-frequency （SMHz） capacitance values measured at a reverse and a forward bias are investigated. The mean interface state densities obtained from the CHF-CLF capacitance and the conductance method are 2 ×1012 e V-1 cm-2 and 0.94 × 1012 eV-1 cm-2, respectively. Furthermore, the interface state density derived from the conductance method is higher than that reported from the Ni/n-GaN in the literature, which is ascribed to a poor crystal quality and to a large defect density of the Mg-doped p-GaN.

The interface density dependence of the electrical properties of 0.9Pb(Sc_(0.5)Ta_(0.5))O_3–0.1PbTiO_3/0.55Pb(Sc_(0.5)Ta_(0.5))O_3–0.45PbTiO_3 multilayer thin films

The 0.9Pb（Sc0.5Ta0.5）O3-0.1PbTiO3/0.55Pb（Sc0.5Ta0.5）O3-0.45 PbTiO3 multilayer thin films（（PSTT10/45）n, n = 1-6, 10） are deposited on SiO2/Si（100） substrates by radio frequency magnetron sputtering technique with La Ni O3 buffer and electrode layer, and the films are subsequently annealed by a two-step rapid thermal approach. It is found that the interfacial density of the film has an important influence on the electric property of the film. The electric property of the film increases and reaches its critical point with the increase of interface density, and then decreases with the further increase of the interface density. With an interfacial density of 16 μm-1, the film shows an optimized dielectric property（high dielectric constant, εr = 765, lowest dielectric loss, tan δ = 0.041, at 1 k Hz） and ferroelectric property（highest remnant polarization,2Pr = 36.9 μC/cm2, low coercive field, 2Ec = 71.9 k V/cm）. The possible reason for the electric behavior of the film is the competition of the interface stress with the interface defect.

ELASTO-PLASTIC BRANCHED ANALYSIS FOR AN INTERFACE CRACK BASED ON CRACK ENERGY DENSITY

The elasto-plastic finite element analyses for an interface crack in dissimilar material, based on the crack energy density (CED) concept, are investigated in mode I loading condition. It is confirmed that the values of CED almost remain stable when the notch radius rho is sufficiently small, both in elastic and elasto-plastic case. Numerical results for both elastic and elasto-plastic cases show that under the mode I loading condition, when the crack propagates to the more stiff material with a small angle, the total CED will become larger than that along the interface. If the clack heads into the more compliant material, the CED will become less than that along the interface.

Effect of current density on distribution coefficient of solute at solid-liquid interface

When current passes through the solid-liquid interface, the growth rate of crystal, solid-liquid interface energy and radius of curvature at dendritic tip will change. Based on this fact, the theoretical relation between the distribution of solute at solid-liquid interface and current density was established, and the effect of current on the distribution coefficient of solute through effecting the rate of crystal growth, the solid-liquid interface energy and the radius of curvature at the dendritic tip was discussed. The results show that as the current density increases, the distribution coefficient of solute tends to rise in a whole, and when the former is larger than about 400 A/cm 2, the latter varies significantly.

Research of Trap and Electron Density Distributions in the Interface of Polyimide/Al2O3 Nanocomposite Films Based on IDC and SAXS

The distributions of traps and electron density in the interfaces between polyimide （PI） matrix and Al2O3 nanoparticles are researched using the isothermal decay current and the small-angle x-ray scattering （SAXS） tests. According to the electron density distribution for quasi two-phase mixture doped by spherical nanoparticles, the electron densities in the interfaces of PI/Al2O3 nanocomposite films are evaluated. The trap level density and carrier mobility in the interface are studied. The experimental results show that the distribution and the change rate of the electron density in the three layers of interface are different, indicating different trap distributions in the interface layers. There is a maximum trap level density in the second layer, where the maximum trap level density for the nanocomposite film doped by 25 wt% is 1.054 × 10^22 eV·m^-3 at 1.324eV, resulting in the carrier mobility reducing. In addition, both the thickness and the electron density of the nanocomposite film interface increase with the addition of the doped Al2O3 contents. Through the study on the trap level distribution in the interface, it is possible to further analyze the insulation mechanism and to improve the performance of nano-dielectric materials.

Improvement in IBC-silicon solar cell performance by insertion of highly doped crystalline layer at heterojunction interfaces

By inserting a thin highly doped crystalline silicon layer between the base region and amorphous silicon layer in an interdigitated back-contact （IBC） silicon solar cell, a new passivation layer is investigated. The passivation layer performance is characterized by numerical simulations. Moreover, the dependence of the output parameters of the solar cell on the additional layer parameters （doping concentration and thickness） is studied. By optimizing the additional passivation layer in terms of doping concentration and thickness, the power conversion efficiency could be improved by a factor of 2.5%, open circuit voltage is increased by 30 mV and the fill factor of the solar cell by 7.4%. The performance enhancement is achieved due to the decrease of recombination rate, a decrease in solar cell resistivity and improvement of field effect passivation at heterojunction interface. The above-mentioned results are compared with reported results of the same conventional interdigitated back-contact silicon solar cell structure. Furthermore, the effect of a-Si：H/c-Si interface defect density on IBC silicon solar cell parameters with a new passivation layer is studied. The additional passivation layer also reduces the sensitivity of output parameter of solar cell to interface defect density.

Passivation of carbon dimer defects in amorphous SiO_2/4H–SiC(0001) interface:A first-principles study

An amorphous SiO2/4 H–Si C（0001） interface model with carbon dimer defects is established based on density functional theory of the first-principle plane wave pseudopotential method.The structures of carbon dimer defects after passivation by H2 and NO molecules are established,and the interface states before and after passivation are calculated by the Heyd–Scuseria–Ernzerhof（HSE06） hybrid functional scheme.Calculation results indicate that H2 can be adsorbed on the O2–C = C–O2 defect and the carbon–carbon double bond is converted into a single bond.However,H2 cannot be adsorbed on the O2–（C = C）′ –O2 defect.The NO molecules can be bonded by N and C atoms to transform the carbon–carbon double bonds,thereby passivating the two defects.This study shows that the mechanism for the passivation of Si O2/4 H–SiC（0001） interface carbon dimer defects is to convert the carbon–carbon double bonds into carbon dimers.Moreover,some intermediate structures that can be introduced into the interface state in the band gap should be avoided.

Lattice structures and electronic properties of CIGS/CdS interface:First-principles calculations

Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective （2VCu＋ Incu） CulnGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of （2VCu＋ InCu） interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the （2VCu＋InCu） interface the interface states near the Fermi level in CulnGaSe2 and CdS band gap regions are mainly composed of interracial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CulnGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.

Forward Gated-Diode Monitoring of F-N Stressing-Ind uced Interface Traps of NMOSFET/SOI

The forward gated-diode R-G current method is used to monitor the F-N stressing-induced interface traps of NMOSFET/SOI.This simp le and accurate experiment method can directly give the interface trap density i nduced by F-N stressing effect for characterizing the device's reliability.For the measured NMOS/SOI device with a body structure,an expected power-law relati onship as Δ N it - t 0 4 between the pure F-N stressing-indu ced interface trap density and the accumulated stressing time is obtained.

The Richtmyer-Meshkov instability of a double-layer interface in convergent geometry with magnetohydrodynamics

The interaction between a converging cylindrical shock and double density interfaces in the presence of a saddle magnetic field is numerically investigated within the framework of ideal magnetohydrodynamics.Three fluids of differing densities are initially separated by the two perturbed cylindrical interfaces.The initial incident converging shock is generated from a Riemann problem upstream of the first interface.The effect of the magnetic field on the instabilities is studied through varying the field strength.It shows that the Richtmyer-Meshkov and Rayleigh-Taylor instabilities are mitigated by the field,however,the extent of the suppression varies on the interface which leads to non-axisymmetric growth of the perturbations.The degree of asymmetry of the interfacial growth rate is increased when the seed field strength is increased.

First Principles Study of Half-metallic Properties at MnSb/GaSb（001） Interface

Density functional theory calculations are performed to study the structural, electronic and magnetic properties of hexagonal NiAs type and cubic zinc blende type MnSb structure and interface of zinc blende MnSb with GaSb（001）. We used generalized gradiant approximation to calculate the exchange-correlation term in bulk and interface determination. The zinc blende structure of MnSb is found to be ferromagnetic half-metal with a total moment of 4 μB per formula unit. Results show that the half-metallicity character is preserved at MnSb/GaSb（001） interface. The magnetic moment of Mn atom in interface is reduced and the magnetic moment of the interface Sb atom is equal to the average of the corresponding bulk values in two sides of the interface. The band alignment properties are also computed and a rather large minority valance band offset of about 1.25 eV is obtained in this heterojunction.

Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations

Using the first-principles plane-wave calculations within density functional theory, the perfect bi-layer and monolayer terminated WZ-CIS （100）/WZ-CdS （100） interfaces are investigated. After relaxation the atomic positions and the bond lengths change slightly on the two interfaces. The WZ-CIS/WZ-CdS interfaces can exist stably, when the interface bonding energies are -0.481 J/m2 （bi-layer terminated interface） and -0.677 J/m2 （monolayer terminated interface）. Via analysis of the density of states, difference charge density and Bader charges, no interface state is found near the Fermi level. The stronger adhesion of the monolayer terminated interface is attributed to more electron transformations and orbital hybridizations, promoting stable interfacial bonds between atoms than those on a bi-layer terminated interface.