Factors resisting protein adsorption on hydrophilic/hydrophobic self-assembled monolayers terminated with hydrophilic hydroxyl groups

The hydroxyl-terminated self-assembled monolayer(OH-SAM),as a surface resistant to protein adsorption,exhibits substantial potential in applications such as ship navigation and medical implants,and the appropriate strategies for designing anti-fouling surfaces are crucial.Here,we employ molecular dynamics simulations and alchemical free energy calculations to systematically analyze the factors influencing resistance to protein adsorption on the SAMs terminated with single or double OH groups at three packing densities(∑=2.0 nm^(-2),4.5 nm^(-2),and 6.5 nm^(-2)),respectively.For the first time,we observed that the compactness and order of interfacial water enhance its physical barrier effect,subsequently enhancing the resistance of SAM to protein adsorption.Notably,the spatial hindrance effect of SAM leads to the embedding of protein into SAM,resulting in a lack of resistance of SAM towards protein.Furthermore,the number of hydroxyl groups per unit area of double OH-terminated SAM at ∑=6.5 nm^(-2) is approximately 2 to 3 times that of single OH-terminated SAM at ∑=6.5 nm^(-2) and 4.5 nm^(-2),consequently yielding a weaker resistance of double OH-terminated SAM towards protein.Meanwhile,due to the structure of SAM itself,i.e.,the formation of a nearly perfect ice-like hydrogen bond structure,the SAM exhibits the weakest resistance towards protein.This study will complement and improve the mechanism of OH-SAM resistance to protein adsorption,especially the traditional barrier effect of interfacial water.

Quantum Anomalous Hall Effect with Tunable Chern Numbers in High-Temperature 1T-PrN_(2) Monolayer

Quantum anomalous Hall(QAH) insulators have highly potential applications in spintronic device. However,available candidates with tunable Chern numbers and high working temperature are quite rare. Here, we predict a 1T-PrN_(2) monolayer as a stable QAH insulator with high magnetic transition temperature of above 600 K and tunable high Chern numbers of C = ±3 from first-principles calculations. Without spin-orbit coupling(SOC),the 1T-PrN_(2) monolayer is predicted to be a p-state Dirac half metal with high Fermi velocity. Rich topological phases depending on magnetization directions can be found when the SOC is considered. The QAH effect with periodical changes of Chern number(±1) can be produced when the magnetic moment breaks all twofold rotational symmetries in the xy plane. The critical state can be identified as Weyl half semimetals. When the magnetization direction is parallel to the z-axis, the system exhibits high Chern number QAH effect with C = ±3.Our work provides a new material for exploring novel QAH effect and developing high-performance topological devices.

Orbital-Ordering Driven Simultaneous Tunability of Magnetism and Electric Polarization in Strained Monolayer VCl_(3)

Two-dimensional(2D)van der Waals magnetic materials have promising and versatile electronic and magnetic properties in the 2D limit,indicating a considerable potential to advance spintronic applications.Theoretical predictions thus far have not ascertained whether monolayer VCl_(3) is a ferromagnetic(FM)or anti-FM monolayer;this also remains to be experimentally verified.We theoretically investigate the influence of potential factors,including C_(3) symmetry breaking,orbital ordering,epitaxial strain,and charge doping,on the magnetic ground state.Utilizing first-principles calculations,we predict a collinear type-Ⅲ FM ground state in monolayer VCl_(3) with a broken C_(3) symmetry,wherein only the former two of three t_(2g)orbitals(a_(1g),e_(g2)^(π)and e_(g1)^(π))are occupied.The atomic layer thickness and bond angles of monolayer VCl_(3) undergo abrupt changes driven by an orbital ordering switch,resulting in concomitant structural and magnetic phase transitions.Introducing doping to the underlying Cl atoms of monolayer VCl_(3) without C_(3) symmetry simultaneously induces in-and out-of-plane polarizations.This can achieve a multiferroic phase transition if combined with the discovered adjustments of magnetic ground state and polarization magnitude under strain.The establishment of an orbital-ordering driven regulatory mechanism can facilitate deeper exploration and comprehension of magnetic properties of strongly correlated systems in monolayer VCl_(3).

Monolayer MoS_(2)Fabricated by In Situ Construction of Interlayer Electrostatic Repulsion Enables Ultrafast Ion Transport in Lithium-Ion Batteries

High theoretical capacity and unique layered structures make MoS_(2)a promising lithium-ion battery anode material.However,the anisotropic ion transport in layered structures and the poor intrinsic conductivity of MoS_(2)lead to unacceptable ion transport capability.Here,we propose in-situ construction of interlayer electrostatic repulsion caused by Co^(2+)substituting Mo^(4+)between MoS_(2)layers,which can break the limitation of interlayer van der Waals forces to fabricate monolayer MoS_(2),thus establishing isotropic ion transport paths.Simultaneously,the doped Co atoms change the electronic structure of monolayer MoS_(2),thus improving its intrinsic conductivity.Importantly,the doped Co atoms can be converted into Co nanoparticles to create a space charge region to accelerate ion transport.Hence,the Co-doped monolayer MoS_(2)shows ultrafast lithium ion transport capability in half/full cells.This work presents a novel route for the preparation of monolayer MoS_(2)and demonstrates its potential for application in fast-charging lithium-ion batteries.

Prediction of a monolayer spin-spiral semiconductor:CoO with a honeycomb lattice

The recent successful fabrication of two-dimensional(2D)CoO with nanometer-thickness motivates us to investigate monolayer CoO due to possible magnetic properties induced by Co atoms.Here,we employ first-principles calculations to show that monolayer CoO is a 2D spin-spiral semiconductor with a honeycomb lattice.The calculated phonon dispersion reveals the monolayer's dynamical stability.Monolayer CoO exhibits a type-I spin-spiral magnetic ground state.The spinspiral state and the direct bandgap character are both robust under biaxial compressive strain(-5%)to tensile strain(5%).The bandgap varies only slightly under either compressive or tensile strain up to 5%.These results suggest a potential for applications in spintronic devices and offer a new platform to explore magnetism in the 2D limit.

A three-band perfect absorber based on a parallelogram metamaterial slab with monolayer MoS_(2)

As a two-dimensional(2D)material,monolayer MoS2which limits its optical applications has a low absorption efficiency.In this paper,we propose a three-band perfect metamaterial absorber in the visible light range based on monolayer MoS_(2).The peak absorptivity of the structure at each resonance wavelength is nearly perfect,moreover,the light absorption of monolayer MoS2is obviously enhanced at the three resonant wavelengths.The dielectric–dielectric–metal structure we designed produces the coupling of Fabry–Perot resonance and high-order diffraction guided-mode resonance at different absorption peaks,which has been proved by the slab waveguide theory.In addition,the multi-modal absorption phenomenon is explained by extracting the equivalent impedance.The results show that we can adjust the absorption peak wavelength by regulating the parameters of the structure.This structure not only provides an idea for enhancing the interaction between light and two-dimensional materials but also has potential applications for optical detection devices.

Hydrogenic donor impurity states and intersubband optical absorption spectra of monolayer transition metal dichalcogenides in dielectric environments

The hydrogenic donor impurity states and intersubband optical absorption spectra in monolayer transition metal dichalcogenides(ML TMDs) under dielectric environments are theoretically investigated based on a two-dimensional(2D)nonorthogonal associated Laguerre basis set. The 2D quantum confinement effect together with the strongly reduced dielectric screening results in the strong attractive Coulomb potential between electron and donor ion, with exceptionally large impurity binding energy and huge intersubband oscillator strength. These lead to the strong interaction of the electron with light in a 2D regime. The intersubband optical absorption spectra exhibit strong absorption lines of the non-hydrogenic Rydberg series in the mid-infrared range of light. The strength of the Coulomb potential can be controlled by changing the dielectric environment. The electron affinity difference leads to charge transfer between ML TMD and the dielectric environment, generating the polarization-electric field in ML TMD accompanied by weakening the Coulomb interaction strength. The larger the dielectric constant of the dielectric environment, the more the charge transfer is, accompanied by the larger polarization-electric field and the stronger dielectric screening. The dielectric environment is shown to provide an efficient tool to tune the wavelength and output of the mid-infrared intersubband devices based on ML TMDs.

Electromechanical and photoelectric properties of a novel semiconducting Janus InGaSSe monolayer

In recent years,Janus two-dimensional(2D)materials have received extensive research interests because of their outstanding electronic,mechanical,electromechanical,and optoelectronic properties.In this work,we explore the structural,electromechanical,and optoelectronic properties of a novel hypothesized Janus InGaSSe monolayer by means of first-principles calculations.It is confirmed that the Janus InGaSSe monolayer indeed show extraordinary charge transport properties with intrinsic electron mobility of 48139 cm^(2)/(V·s)and hole mobility of 16311 cm^(2)/(V·s).Both uniaxial and biaxial strains can effectively tune its electronic property.Moreover,the Janus InGaSSe monolayer possesses excellent piezoelectric property along both inplane and out-of-plane directions.The results of this work imply that the Janus InGaSSe monolayer is in fact an efficient photocatalyst candidate,and may provide useful guidelines for the discovery of other new 2D photocatalytic and piezoelectric materials.

Nonlinear Photocurrent Responses in Janus WSSe Monolayer

Janus WSSe monolayer is a novel two-dimensional(2D)material that breaks the out-of-plane mirror symmetry and has a large built-in electric field.These features lead to sizable Rashba spin-orbit coupling and enhanced nonlinear optical properties,making it a promising material platform for various spintronic and optoelectronic device applications.In recent years,nonlinear photocurrent responses such as shift and injection currents were found to be closely related to the quantum geometry and Berry curvature of materials,indicating that these responses can serve as powerful tools for probing the novel quantum properties of materials.In this work,we investigate the second-order nonlinear photocurrent responses in a Janus WSSe monolayer theoretically based on first-principles calculations and the Wannier interpolation method.It is demonstrated that the Janus WSSe monolayer exhibits significant out-of-plane nonlinear photocurrent coefficients,which is distinct from the nonJanus structures.Our results also suggest that the second-order nonlinear photocurrent response in the Janus WSSe monolayer can be effectively tuned by biaxial strain or an external electric field.Thus,the Janus WSSe monolayer offers a unique opportunity for both exploring nonlinear optical phenomena and realizing flexible 2D optoelectronic nanodevices.

Coexistence of Zero-Dimensional Electride State and Superconductivity in AlH_(2)Monolayer

Elect rides,which confine"excess anionic electrons"in subnanometer-sized cavities of a lattice,are exotic ionic crystals.We propose a non-stoichiometric strategy to realize intrinsic two-dimensional(2D)superconducting elect ride.AlH_(2)monolayer,which is structurally identical to 1H-MoS_(2),possesses zero-dimensionally confined anionic electrons in the interstitial sites of A1 triangles,corresponding to a chemical formula of[AlH_(2)]^(+)e^(-).The interaction between interstitial anionic electrons(IAEs)and host cation lattice mainly accounts for stabilization of 1H-AlH_(2)electride.Impressively,1H-AlH_(2)monolayer is an intrinsic Bardeen-Cooper-Schrieffer superconductor with T_(c)=38 K,which is the direct consequence of strong coupling of the H-dominated high electronic states with Al acoustic branch vibrations and mid-frequency H-derived phonon softening modes caused by Kohn anomalies.Under tensile strain,IAEs transform into itinerant electrons,favoring the formation of stable Cooper pairs.Therefore,T_(c)reaches up to 53 K at a biaxial fracture strain of 5%.Our findings provide valuable insights into the correlation between non-stoichiometric electrides and superconducting microscopic mechanisms at the 2D limit.

Ambipolar Doping of Monolayer FeSe by Interface Engineering

We report on ambipolar modulation doping of monolayer FeSe epitaxial films grown by molecular beam epitaxy and in situ spectroscopic measurements via a cryogenic scanning tunneling microscopy.It is found that hole doping kills superconductivity in monolayer FeSe films on metallic Ir(001)substrates,whereas electron doping from polycrystalline IrO_(2)/SrTiO_(3)substrate enhances significantly the superconductivity with an energy gap of 10.3 meV.By exploring substrate-dependent superconductivity,we elucidate the essential impact of substrate work functions on the superconductivity of monolayer FeSe films.Our results therefore offer a valuable reference guide for further enhancement of the transition temperature Tc in FeSe-based superconductors by interface engineering.

Large-Area Monolayer n-Type Molecular Semiconductors with Improved Thermal Stability and Charge Injection

We fabricated monolayer n-type two-dimensional crystalline semiconducting films with millimeter-sized areas and remarkable morphological uniformity using an antisolvent-confined spin-coating method.The antisolvent can cause a downstream Marangoni flow,which improves the film morphologies.The deposited crystalline monolayer films exhibit excellent thermal stabilities after annealing,which reveals the annealing-induced enhancement of crystallinity.The transistors based on the n-type monolayer crystalline films show linear output characteristics and superior electron mobilities.The improved charge injection between monolayer films and Au electrodes results from the energy level shift as the films decrease to the monolayer,which leads to a lower injection barrier.This work demonstrates a promising method for fabricating air-stable,low-cost,high-performance,and large-area organic electronics.

Fabrication of honeycomb AuTe monolayer with Dirac nodal line fermions

Two-dimensional honeycomb lattices show great potential in the realization of Dirac nodal line fermions(DNLFs).Here,we successfully synthesized a gold telluride(AuTe)monolayer by direct tellurizing an Au(111)substrate.Low energy electron diffraction measurements reveal that it is(2×2)AuTe layer stacked onto(3×3)Au(111)substrate.Moreover,scanning tunneling microscopy images show that the AuTe layer has a honeycomb structure.Scanning transmission electron microscopy reveals that it is a single-atom layer.In addition,first-principles calculations demonstrate that the honeycomb AuTe monolayer exhibits Dirac nodal line features protected by mirror symmetry,which is validated by angle-resolved photoemission spectra.Our results establish that monolayer AuTe can be a good candidate to investigate 2D DNLFs and provides opportunities to realize high-speed low-dissipation devices.

Strain-Enabled Control of Chiral Magnetic Structures in MnSeTe Monolayer

Chiral magnetic states are promising for future spintronic applications. Recent progress of chiral spin textures in two-dimensional magnets, such as chiral domain walls, skyrmions, and bimerons, have been drawing extensive attention. Here, via first-principles calculations, we show that biaxial strain can effectively manipulate the magnetic parameters of the Janus Mn Se Te monolayer. Interestingly, we find that both the magnitude and the sign of the magnetic constants of the Heisenberg exchange coupling, Dzyaloshinskii–Moriya interaction and magnetocrystalline anisotropy can be tuned by strain. Moreover, using micromagnetic simulations, we obtain the distinct phase diagram of chiral spin texture under different strains. Especially, we demonstrate that abundant chiral magnetic structures including ferromagnetic skyrmion, skyrmionium, bimeron, and antiferromagnetic spin spiral can be induced in the Mn Se Te monolayer. We also discuss the effect of temperature on these magnetic structures. The findings highlight the Janus Mn Se Te monolayer as a good candidate for spintronic nanodevices.

单核细胞单层试验在预测IgG抗-M相关胎儿新生儿溶血病中的应用

目的探讨单核细胞单层实验(monocyte monolayer assay,MMA)是否能够用于IgG抗-M相关胎儿新生儿溶血病(hemolytic disease of fetus and newborn,HDFN)的预测。方法选取8例含有IgG抗-M的孕妇并采集血浆标本,其中有胎儿水肿等严重临床症状及无明显临床症状的各4例;8份血浆用二硫苏糖醇(dithiothreitol,DTT)灭活,与M抗原阳性红细胞孵育致敏后,将致敏红细胞与单核细胞混合进行吞噬试验,同时设立阳性及阴性对照,并计算吞噬率;采用t检验对2组吞噬率进行比较。结果4例发生严重抗-M相关HDFN的孕妇的MMA吞噬率分别为15.37%、13.05%、9.17%和24.50%,均值为15.52%;检出IgG抗-M但未发生HDFN的孕妇,其MMA吞噬率分别为8.74%、11.07%、5.12%和6.23%,均值为7.79%,2组吞噬率无差异(P>0.05)。2组吞噬率分别与阴性对照比较均无差异(P>0.05),但均明显低于阳性对照(P<0.05)。结论IgG抗-M介导单核细胞吞噬的能力较低,提示抗-M导致胎儿水肿的机制可能并非红细胞被吞噬破坏而发生的溶血,因此体外单核细胞单层实验可能不适用于IgG抗-M相关HDFN的预测。对于检出IgG抗-M的孕妇,现仍需通过定期监测胎儿大脑中动脉血流,来判断胎儿宫内贫血情况。

单层SnS的光电效应及应变工程的第一性原理研究

光电探测器在工业制造和军事国防等各领域用途广泛。近年来,研究者在寻找一种兼具极化灵敏度高与光响应强的特点的光电探测器。在可见光范围内,SnS是一种制作具有各向异性光电探测器的半导体材料。本文基于第一性原理,采用非平衡态格林函数(NEGF)与密度泛函理论(DFT)结合的方法对单层SnS两个器件方向(Armchair和Zigzag)的光电性质进行理论计算。研究发现,在零偏压下,两个方向的光电流数值均较小,通过加偏压的方法可以获得稳定的光电流。计算了小偏压0.1~1.0 V(间隔0.1 V)、线性偏振光照射下最大光响应随光子能量的变化,发现单层SnS在光子能量为2.4与3.2 V时最大光响应数值较大且十分稳定,并结合能带图和态密度图分析了光响应产生的微观机制。本文通过计算消光比,发现单层SnS具有极强的偏振灵敏度。最后,通过施加双轴应变的方法,器件的不对称性显著增加,极大增强器件在零偏压下的光电流,其中压缩应力数值为-6%时对光电流的提升十分明显。希望以上结果能为单层SnS设计用于光电探测器提供理论参考。

融合GPU的拟单层覆盖近似集计算方法

拟单层覆盖粗糙集是一种匹配集值信息系统且有高质量和高效率的粗糙集模型。拟单层覆盖近似集的计算过程中存在大量计算密集且逻辑简单的运算,为此,提出拟单层覆盖近似集的矩阵化表示方法,以利用图形处理器(GPU)强大的计算性能加速计算过程。为了实现这一目标,使用布尔矩阵表示拟单层覆盖近似空间中的元素,引入与集合运算对应的布尔矩阵算子,提出拟单层覆盖粗糙近似集(DE、DA、DE0与DA0)的矩阵表示,并设计矩阵化拟单层覆盖近似集算法(M_SMC)。同时,相应的定理证明了拟单层覆盖近似集的矩阵表示形式与原始定义的等价性。然而,M_SMC运行过程中出现了矩阵存储和计算步骤的内存消耗过多问题。为了将算法部署到显存有限的GPU上,优化矩阵存储和计算步骤,提出分批处理的矩阵化拟单层覆盖近似集算法(BM_SMC)。在10个数据集上的实验结果表明,融合GPU的BM_SMC算法与单纯使用中央处理器(CPU)的BM_SMC算法相比计算效率提高2.16~11.3倍,BM_SMC算法可以在有限的存储空间条件下充分利用GPU,能够有效地提高拟单层覆盖近似集的计算效率。

稀土元素(La、Eu、Ho)掺杂单层WSe_(2)的第一性原理研究

单层二硒化钨(WSe_(2))是一种具有良好的热稳定性、电子运输和大面积可扩展性的优秀特性。基于密度泛函理论,利用第一性原理计算研究了稀土元素(La、Eu、Ho)掺杂单层WSe_(2)的结构、电学性质和光学性质。采用稀土元素(La、Eu、Ho)掺杂使单层WSe_(2)呈现P型导电传输特性,增强了导电性能,展现半金属特性。此外,La、Eu、Ho掺杂后,提高了单层WSe_(2)在红外光区的光探测能力和对可见光的利用率,在深紫外区域也具有应用潜力。研究结果证明了La、Eu、Ho掺杂单层WSe_(2)的电学性质、光学性质和扩大其应用方面的重要性。

粉末材料静态接触角测试制样方法

针对粉末材料常规压片制样法在静态接触角测试中易产生溶液渗透的问题,借鉴动态薄层毛细渗透技术,提出了适用于静态接触角测试的单层颗粒制样法。分别采用压片制样法与单层颗粒制样法,将Stober法制备的二氧化硅颗粒进行静态接触角测试。测试结果表明,单层颗粒制样法在粉末材料静态接触角测量上表现更加稳定,有效降低了压片颗粒间毛细管效应以及断裂缝隙带来的测试干扰。