Passivation of PEA^(+)to CsPbI_(3)(110)Surface States:From the First Principles Calculations

This work investigates the effect of passivation on the electronic properties of inorganic perovskite CsPbI_(3)materials by using first-principles calculations with density functional theory(DFT).The passivation effect after the addition of Phenylethylamine(PEA+)molecule to CsPbI_(3)(110)surface is studied.The results of density of states(DOS)calculations show that the CsPbI_(3)(110)surface model with I atom terminated reveals new electronic DOS peaks(surface states)near the Fermi level.These surface states are mainly due to the contribution of I-5p orbital and are harmful to the CsPbI_(3)-based solar cells because they reduce the photoelectric conversion efficiency.The surface states near the Fermi level are significantly reduced,and the decline rate reaches 38.8%with the addition with PEA+molecule to the CsPbI3(110)surface.

Multiple surface states,nontrivial band topology,and antiferromagnetism in GdAuAl_(4)Ge_(2)

Magnetic topological states of matter provide a fertile playground for emerging topological physics and phenomena.The current main focus is on materials whose magnetism stems from 3d magnetic transition elements,e.g.,MnBi_(2)Te_(4),Fe_(3)Sn_(2),and Co_(3)Sn_(2)S_(2).In contrast,topological materials with the magnetism from rare earth elements remain largely unexplored.Here we report rare earth antiferromagnet GdAuAl_(4)Ge_(2)as a candidate magnetic topological metal.Angle resolved photoemission spectroscopy(ARPES)and first-principles calculations have revealed multiple bulk bands crossing the Fermi level and pairs of low energy surface states.According to the parity and Wannier charge center analyses,these bulk bands possess nontrivial Z2 topology,establishing a strong topological insulator state in the nonmagnetic phase.Furthermore,the surface band pairs exhibit strong termination dependence which provides insight into their origin.Our results suggest GdAuAl_(4)Ge_(2)as a rare earth platform to explore the interplay between band topology,magnetism and f electron correlation,calling for further study targeting on its magnetic structure,magnetic topology state,transport behavior,and microscopic properties.

Influence of surface states on deep level transient spectroscopy in AlGaN/GaN heterostructure

Deep level transient spectroscopy（DLTS） as a method to investigate deep traps in AlGaN/GaN heterostructure or high electron mobility transistors（HEMTs） has been widely utilized.The DLTS measurements under different bias conditions are carried out in this paper.Two hole-like traps with active energies of E_v ＋ 0.47 eV,and E_v ＋ 0.10 eV are observed,which are related to surface states.The electron traps with active energies of E_c-0.56 eV are located in the channel,those with E_c-0.33 eV and E_c-0.88 eV are located in the AlGaN layer.The presence of surface states has a strong influence on the detection of electron traps,especially when the electron traps are low in density.The DLTS signal peak height of the electron trap is reduced and even disappears due to the presence of plentiful surface state.

Thermoelectric Transport by Surface States in Bi2Se3-Based Topological Insulator Thin Films

We develop a tractable theoretical model to investigate the thermoelectric （TE） transport properties of surface states in topological insulator thin films （TITFs） of Bi2Sea at room temperature. The hybridization between top and bottom surface states in the TITF plays a significant role. With the increasing hybridization-induced surface gap, the electrical conductivity and electron thermal conductivity decrease while the Seebeck coefficient increases. This is due to the metal-semiconductor transition induced by the surface-state hybridization. Based on these TE transport coefficients, the TE figure-of-merit ZT is evaluated. It is shown that ZT can be greatly improved by the surface-state hybridization. Our theoretical results are pertinent to the exploration of the TE transport properties of surface states in TITFs and to the potential application of Bi2Sea-based TITFs as high-performance TE materials and devices.

Determination of the surface states from the ultrafast electronic states in a thermoelectric material

We reveal the electronic structure in Yb Cd_(2)Sb_(2),a thermoelectric material,by angle-resolved photoemission spectroscopy(ARPES)and time-resolved ARPES(tr ARPES).Specifically,three bulk bands at the vicinity of the Fermi level are evidenced near the Brillouin zone center,consistent with the density functional theory(DFT)calculation.It is interesting that the spin-unpolarized bulk bands respond unexpectedly to right-and left-handed circularly polarized probe.In addition,a hole band of surface states,which is not sensitive to the polarization of the probe beam and is not expected from the DFT calculation,is identified.We find that the non-equilibrium quasiparticle recovery rate is much smaller in the surface states than that of the bulk states.Our results demonstrate that the surface states can be distinguished from the bulk ones from a view of time scale in the nonequilibrium physics.

First principles calculations the Cu surface states of relationship between and relaxations

In this paper the relationship between the surface relaxations and the electron density distributions of surface states of Cu（100）, Cu（110）, and Cu（111） surfaces is obtained by first-principles calculations. The calculations indicate that relaxations mainly occur in the layers at which the surface states electrons are localized, and the magnitudes of the multilayer relaxations correspond to the difference of electron density of surface states between adjacent layers. The larger the interlayer relaxation is, the larger the difference of electron density of surface states between two layers is.

Impurity effect on surface states of Bi(111) ultrathin films

The surface impurity effect on the surface-state conductivity and weak antilocalization（WAL） effect has been investigated in epitaxial Bi（111） films by magnetotransport measurements at low temperatures. The surface-state conductivity is significantly reduced by the surface impurities of Cu, Fe, and Co. The magnetotransport data demonstrate that the observed WAL is robust against deposition of nonmagnetic impurities, but it is quenched by the deposition of magnetic impurities which break the time reversal symmetry. Our results help to shed light on the effect of surface impurities on the electron and spin transport properties of a 2D surface electron systems.

Passivation of PEA^(+) to MAPbI_(3) (110) surface states by first-principles calculations

The MAPbI_(3)(110) surface with low indices of crystal face is a stable and highly compatible photosensitive surface.Since the electronic states on the surface can be detrimental to the photovoltaic efficiency of the device,they should be passivated.Phenylethylamine(PEA^(+)),as a molecular ligand,has been widely used in continuous degradation and interfacial charge recombination experiments,and has satisfactory performance in improving surface defects.Therefore,we construct an adsorption model of MAPbI_(3) with small molecules,calculating the lattice structure and electronic properties of PEA^(+)-adsorbed MAPbI_(3)(110) surface.It is found that PEA^(+) as apassivator can effectively weaken the electronic states and regulate the band gap of the MAPbI_(3)(110) surface.Before and after adding the passivator,the peak value of electronic state densities at MAPbI_(3)(110) surface is reduced by about 50%,and the band gap is apparently reduced.Moreover,by comparing the Bader atomic charge and spatial charge distributions before and after PEA^(+)’s adsorption on the surface of MAPbI_(3),we observe a substantial change of PEA^(+) charges,which suggests the surface states have been passivated by PEA^(+).

Surface states in crystals with low-index surfaces

For most of the conventional crystals with low-index surfaces, the hopping between the nearest neighbor （1NN） crystal planes （CPs） is dominant and the ones from the nNN （2 〈 n 〈 ∞） CPs are relatively weak, considered as small perturbations. The recent theoretical analysisIll has demonstrated the absence of surface states at the level of the hopping approximation between the INN CPs when the original infinite crystal has the geometric reflection symmetry （GRS） for each CP. Meanwhile, based on the perturbation theory, it has also been shown that small perturbations from the hopping between the nNN （2 〈 n 〈 ∞） CPs and surface relaxation have no impact on the above conclusion. However, for the crystals with strong intrinsic spin-orbit coupling （SOC）, the dominant terms of intrinsic SOC associate with two INN bond hoppings. Thus SOC will significantly contribute the hoppings from the INN and/or 2NN CPs except the ones within each CP. Here, we will study the effect of the hopping between the 2NN CPs on the surface states in model crystals with three different type structures （Type I： “……P-P-P-P……”, Type II： “……-P-Q-P-Q……” and Type III：“……P=Q-P=Q……” where P and Q indicate CPs and the signs “-” and “=” mark the distance between the INN CPs）. In terms of analytical and numerical calculations, we study the behavior of surface states in three types after the symmetric/asymmetric hopping from the 2NN CPs is added. We analytically prove that the symmetric hopping from the 2NN CPs cannot induce surface states in Type I when each CP has only one electron mode. The numerical calculations also provide strong support for the conclusion, even up to 5NN. However, in general, the coupling from the 2NN CPs （symmetric and asymmetric） is favorable to generate surface states except Type I with single electron mode only.

Surface states modulated exchange interaction in Bi2Se3/thulium iron garnet heterostructures

We investigate the modulation of magnetic anisotropy of thulium iron garnet(TmIG)films by interfaced Bi2Se3 thin films.High quality epitaxial growth of Bi2Se3 films has been achieved by molecular beam epitaxy on TmIG films.By the method of ferromagnetic resonance,we find that the perpendicular magnetic anisotropy(PMA)of TmIG can be greatly strengthened by the adjacent Bi2Se3 layer.Moreover,the competition between topological surface states and thickness dependent bulk states of Bi2Se3 gives rise to the modulation of PMA of the Bi2Se3/TmIG heterostructures.The interfacial interaction can be attributed to the enhanced exchange coupling between Fe^3+ions of TmIG mediated by topological surface electrons of Bi2Se3.

Analytical study of surface states caused by the edge decoration

Analytical studies of the effect of edge decoration on the energy spectrum of semi-infinite one-dimensional （1D） model and zigzag edged graphene （ZEG） are presented by means of transfer matrix method, in the frame of which the conditions for the existence of edge states are determined. For 1D model, the zero-energy surface state occurs regardless of whether the decorations exist or not, while the non-zero-energy surface states can be induced and manipulated through adjusting the edge decoration. On the other hand, the case for the semi-infinite ZEG model with nearestneighbour interaction is discussed in the analogous way. The non-zero-energy surface states can be induced by the edge decoration and moreover, the ratio between the edge hopping and the bulk hopping amplitudes should be within a certain threshold.

Electrical-Controlled Transport for Surface States in a Dirac Semimetal Quantum Wire

The transport properties of a Dirac semimet^l quantum wire with two side gates are theoretically studied by adopting the lattice Green function method. It is found that a residual conductance quantum contributed from the surface states can be switched on or off by tuning the electron energy or the side gates voltage. This ideal switching effect for the surface Dirac electron results from the transversal quantum confinement of the quantum wire in combination with the electrostatic potential induced by the side gates. These findings may provide useful guidance for designing all-electrical topological nanoelectronic devices.

Level Statistics Crossover of Chiral Surface States in a Three-Dimensional Quantum Hall System

Recent experiments have demonstrated the realization of the three-dimensional quantum Hall effect in highly anisotropic crystalline materials, such as ZrTe|_5 and BaMnSb_2. Such a system supports chiral surface states in the presence of a strong magnetic field, which exhibit a one-dimensional metal-insulator crossover due to suppression of surface diffusion by disorder potential. We study the nontrivial surface states in a lattice model and find a wide crossover of the level-spacing distribution through a semi-Poisson distribution. We also discover a nonmonotonic evolution of the level statistics due to the disorder-induced mixture of surface and bulk states.

Phase Diagram and Edge States of Surface States of Topological Superconductors

Majorana fermions in two-dimensional systems satisfy non-Abelian statistics. They are possible to exist in topological superconductors as quasi particles, which is of great significance for topological quantum computing. In this paper, we study a new promising system of superconducting topological surface state topological insulator thin films. We also study the phase diagrams of the model by plotting the Majorana edge states and the density of states in different regions of the phase diagram. Due to the mirror symmetry of the topological surface states, the Hamiltonian can be block diagonalized into two spin-triplet p-wave superconductors, which are also confirmed by the phase diagrams. The chiral Majorana edge modes may provide a new route for realizing topological quantum computation.

Effects of surface states over core-shell Ni@SiO_2 catalysts on catalytic partial oxidation of methane to synthesis gas

In the present work, core-shell Ni@SiO2 catalysts were investigated in order to evaluate the relevance of catalytic activity and surface states of Ni core as well as Ni nanoparticles size to catalytic partial oxidation of methane （POM）. The catalysts were characterized by N2 adsorption, H2-TPR, XRD, TEM and XPS techniques. The catalytic performance of the core-shell catalysts was found to be dependent on the surface states of catalyst, which influenced the formation of products. It was considered that carbon dioxide formed on the oxidized nickel sites （NiO） and carbon monoxide produced on the reduced sites （Ni）. The surface states of active metal in the dynamic were influenced both by the size of Ni core and the porosity of silica shell. However, the catalytic activity would be debased when the size of Ni core was under a certain extent, which can be ascribed to the fact the carbon deposition increased with the increasing content of NiO. The effects of surface states of Ni@SiO2 catalyst on the catalytic performance were discussed and the reaction pathway over Ni core encapsulated inside silica shell was proposed.

Electronic structure, Dirac points and Fermi arc surface states in three-dimensional Dirac semimetal Na_3Bi from angle-resolved photoemission spectroscopy

The three-dimensional（3D） Dirac semimetals have linearly dispersive 3D Dirac nodes where the conduction band and valence band are connected. They have isolated 3D Dirac nodes in the whole Brillouin zone and can be viewed as a 3D counterpart of graphene. Recent theoretical calculations and experimental results indicate that the 3D Dirac semimetal state can be realized in a simple stoichiometric compound A3Bi（A = Na, K, Rb）. Here we report comprehensive high-resolution angle-resolved photoemission（ARPES） measurements on the two cleaved surfaces,（001） and（100）, of Na3Bi. On the（001） surface, by comparison with theoretical calculations, we provide a proper assignment of the observed bands, and in particular, pinpoint the band that is responsible for the formation of the three-dimensional Dirac cones. We observe clear evidence of 3D Dirac cones in the three-dimensional momentum space by directly measuring on the kx–ky plane and by varying the photon energy to get access to different out-of-plane kzs. In addition, we reveal new features around the Brillouin zone corners that may be related with surface reconstruction. On the（100） surface, our ARPES measurements over a large momentum space raise an issue on the selection of the basic Brillouin zone in the（100） plane. We directly observe two isolated 3D Dirac nodes on the（100） surface. We observe the signature of the Fermi-arc surface states connecting the two 3D Dirac nodes that extend to a binding energy of ~150 me V before merging into the bulk band. Our observations constitute strong evidence on the existence of the Dirac semimetal state in Na3Bi that are consistent with previous theoretical and experimental work. In addition, our results provide new information to clarify on the nature of the band that forms the3 D Dirac cones, on the possible formation of surface reconstruction of the（001） surface, and on the issue of basic Brillouin zone selection for the（100） surface.

Elastic scattering of surface states on three-dimensional topological insulators

Topological insulators as a new type of quantum matter materials are characterized by a full insulating gap in the bulk and gapless edge/surface states protected by the time-reversal symmetry. We propose that the interference patterns caused by the elastic scattering of defects or impurities are dominated by the surface states at the extremal points on the constant energy contour. Within such a formalism, we summarize our recent theoretical investigations on the elastic scattering of topological surface states by various imperfections, including non-magnetic impurities, magnetic impurities, step edges, and various other defects, in comparison with the recent related experiments in typical topological materials such as BiSb alloys, Bi2Te3, and Bi2Se3 crystals.

Self-enhancing photothermal conversion of 2D Weyl semimetal WTe_(2)with topological surface states for efficient solar vapor generation

To improve the performance of solar energy-driven water generation,two-dimensional(2D)photothermal materials requisite to be optimized by some strategies such as alloying,combination of plasmonic and defect modulation.However,the challenges faced in practical utilization are the complex preparation process and insufficient solar spectrum absorption.Herein,we propose a strategy of self-enhancing photothermal performance induced by topological surface states(TSSs).2D WTe_(2)is fabricated on the mixed cellulose ester(MCE)for photothermal device.Compared to the MCE and pure water,WTe_(2)@MCE has an excellent photothermal evaporation rate of 1.09 kg·m^(−2)·h^(−1)upon 1 sun irradiation,promoting 6.1 and 3.1 times,respectively.It can be attributed to the characteristics of 2D Weyl semimetal WTe_(2)with TSSs bringing about high optical absorption capacity,low thermal diffusivity,specific heat capacity,and high carrier density,which are strongly proved by experiments and calculation.More importantly,the contribution of TSSs to the enhancement of optical absorption for efficient solar water generation is revealed by the comparative experiment between 2D WTe_(2)with TSSs and that without TSSs.Furthermore,photothermal conversion mechanism is explored in-depth understanding that the photoexcited electrons recombinate with the holes through nonradiative mode for releasing thermal energy by phonons emission via multiple pathway.This work promotes the application of Weyl semimetal material with TSSs in solar water evaporation.

Three-Dirac-fermion approach to unexpected universal gapless surface states in van der Waals magnetic topological insulators

Layered van der Waals(vdW) topological materials, especially the recently discovered MnBi_(2)Te_(4)-family magnetic topological insulators(TIs), have aroused great attention. However, there has been a serious debate about whether the surface states are gapped or gapless for antiferromagnetic(AFM) TI MnBi_(2)Te_(4), which is crucial to the prospect of various magnetic topological phenomena. Here, a minimal three-Dirac-fermion approach is developed to generally describe topological surface states of nonmagnetic/magnetic vdW TIs under the modulation of the interlayer vdW gap. In particular, this approach is applied to address the controversial issues concerning the surface states of vdW AFM TIs. Remarkably, topologically protected gapless Dirac-cone surface states are found to arise due to a small expansion of the interlayer vdW gap on the surface, when the Chern number equals zero for the surface ferromagnetic layer;while the surface states remain gapped in all other cases. These results are further confirmed by our first-principles calculations on AFM TI MnBi_(2)Te_(4). The theorectically discovered gapless Dirac-cone states provide a unique mechanism for understanding the puzzle of the experimentally observed gapless surface states in MnBi_(2)Te_(4).This work also provides a promising way for experiments to realize the intrinsic magnetic quantum anomalous Hall efect in MnBi_(2)Te_(4) films with a large energy gap.

Characterization of Different Surface States and Its Effects on the Oxidation Behaviours of Alloy 690TT

Alloy 690TT samples with four kinds of surface states were prepared： 1） ground to 400 grit; 2） ground to 1500 grit; 3） mechanically polished （MP） and 4） electro-polished （EP）. The surface morphologies and the surface skin layers＇ microstructures of these samples were characterized systematically using various methods and the effects of surface states on the oxidation behaviours of Alloy 690TT were also discussed. The results showed that surface roughness and micro-hardness decreased gradually from the ground to EP surfaces. The grains in the near-surface layers of the ground and MP surfaces had been refined and the residual strains were also very high. The dislocations on the ground surfaces were mainly parallel dislocation lines. The thickness of the superficial cold-worked layers decreased gradually from the ground surfaces to polished surfaces. The oxide morphologies and oxidation rate depended greatly on the surface states of samples. Cold-working by grinding treatments could benefit the outward diffusion of metallic atoms and the nucleation of surface oxides and then accelerate the growth of surface oxide films.