Discrete vortex bound states with a van Hove singularity in the vicinity of the Fermi level

A theoretical study on discrete vortex bound states is carried out near a vortex core in the presence of a van Hove singularity(VHS) near the Fermi level by solving Bogoliubov–de Gennes(Bd G) equations. When the VHS lies exactly at the Fermi level and also at the middle of the band, a zero-energy state and other higher-energy states whose energy ratios follow integer numbers emerge. These discrete vortex bound state peaks undergo a splitting behavior when the VHS or Fermi level moves away from the middle of the band. Such splitting behavior will eventually lead to a new arrangement of quantized vortex core states whose energy ratios follow half-odd-integer numbers.

Average Bond Energy and Fermi Level on Free Electronic Band Model

On the basis of free-electronic bands, the Fermi energy is calculated by summing the band eigenvalues over Brillouin-zones ,and the results may lead to understand the physical basis of the average-bond-energy model in the calculation of valence-band offsets.

Fermi level tuning in Sn_(1-x)Pb_(x)Te/Pb heterostructure via changing interface roughness

Superconducting SnTe-type topological crystalline insulators(TCIs)are predicted to host multiple Majorana zero modes(MZMs)which can coexist in a single vortex.Fermi level(FL)close to the Dirac points of topological surface states is helpful for detecting MZMs.However,the TCI SnTe is a heavily p-type semiconductor which is very difficult to modify to n-type via doping or alloying.In this work,we fabricate the atomically flat Sn_(1-x)Pb_(x)Te/Pb heterostructure by molecular beam epitaxy,and make the p-type Sn_(1-x)Pb_(x)Te become n-type through changing the interface roughness.Using scanning tunnelling microscope,we find the Dirac points of Sn_(1-x)Pb_(x)Te/Pb heterostructure are always above the FL due to the Fermi level pinning(FLP)induced by topological surface states at atomically flat interface.After increasing the interface roughness,the FLP effect is suppressed and then the Dirac points of p-type Sn_(1-x)Pb_(x)Te can be tuned very close to or even below the FL.Our work provides a new method for tuning the FL of SnTe-type TCI which has potential application in novel topological superconductor device.

Quantum Chemical Study on Geometry and Property of Cluster Ni_4P

A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties have been analyzed and discussed. It is proved that cluster Ni4P can reflect the amorphous alloy Ni80P20 very well from the geometry parameters. We find the deformed triangle dipyramid with quadruplet state （configuration 1^（4）） is the most stable structure for cluster Ni4P, which is the most possible local structure in amorphous alloy Ni80P20. And the transition energy between two isomers with the same multiple state is higher than the one with the different. Bond Ni-P plays a very important role in offering the system stability for cluster Ni4E P is the electron donor, and Ni is the accepter in cluster Ni4P, which is in accordance with the experiment results. The 3d orbital populations and Fermi levels of clusters Ni4 have been decreased with the addition of atom E Based on the research of Fermi levels of clusters Ni4P to approach the Fermi level of H2 and their density of state （DOS）, the highest catalytic active property in cluster Ni4P is owned to configuration 1^（4）.

Effect of Ar＋, He＋, and S＋ Irradiation on n-InP Single Crystal

The irradiation effects of Ar＋, He＋, and S＋ with energy from 10 eV to 180 eV on n-InP（100） surface are analyzed by X-ray photoelectron spectroscopy and low energy electron diffraction. After irradiation on the n-InP surface, damage on the surface, displacement of the Fermilevel and formation of sulfur species on S＋ exposed surface are found and studied. Successive annealing is done to suppress the surface states introduced by S＋ exposure. However, it is unsuccessful in removing the damage caused by noble ions. Besides, S＋ ions can efficiently repair the Ar＋ damaged surface, and finally form a fine 2×2 InP surface.

Brief overview of electrochemical potential in lithium ion batteries

The physical fundamentals and influences upon electrode materials＇ open-circuit voltage （OCV） and the spatial distribution of electrochemical potential in the full cell are briefly reviewed. We hope to illustrate that a better understanding of these scientific problems can help to develop and design high voltage cathodes and interfaces with low Ohmic drop. OCV is one of the main indices to evaluate the performance of lithium ion batteries （LIBs）, and the enhancement of OCV shows promise as a way to increase the energy density. Besides, the severe potential drop at the interfaces indicates high resistance there, which is one of the key factors limiting power density.

Thermo‐driven photocatalytic CO reduction and H_(2) oxidation over ZnO via regulation of reactant gas adsorption electron transfer behavior

Photothermal catalysis is a widely researched field in which the reaction mechanism is usually investigated based on the photochemical behavior of the catalytic material.Considering that the adsorption of reactants is essential for catalytic reactions to occur,in this study,the synergistic effect of photothermal catalysis is innovatively elucidated in terms of the electron transfer behavior of reactant adsorption.For the H_(2)+O2 or CO+H_(2)reaction systems over a ZnO catalyst,UV irradiation at 25°C or heat without UV irradiation did not cause H_(2)oxidation or CO reduction;only photothermal conditions(100 or 150°C+UV light)initiated the two reactions.This result is related to the electron transfer behavior associated with the adsorption of CO or H_(2)on ZnO,in which H_(2)or CO that lost an electron could be oxidized by O2 or hydroxyls.However,the electron‐accepting CO could be reduced by the electron‐donating H_(2)into CH4 under photothermal conditions.Based on the in‐situ characterization and theoretical calculation results,it was established that the synergistic effect of the photothermal conditions acted on the(002)crystal surface of ZnO to stimulate the growth of zinc vacancies,which resulted in the formation of defect energy levels,adsorption sites,and an adjusted Fermi level.As a result,the electron transfer behavior between adsorbed CO or H_(2)and the crystal surface varied,which further affected the photocatalytic behavior.The results show that the effect of photothermal synergy may not only produce the expected kinetic energy,but more importantly,produce energy that can change the activation mode of the reactant gas.This study provides a new understanding of the CO catalytic oxidation and reduction processes over semiconductor materials.

Electron promoted ZnO for catalytic synthesis of higher alcohols from syngas

Direct conversion of syngas from those non-petroleum carbon resources to higher alcohols are very attractive due to the process simplicity with low energy consumption.However,the reaction always suffers from low yield as well as low selectivity.Herein,effective increase of higher alcohols proportion in the product is realized by direct conversion of syngas over electronically-modulated ZnO semiconductor via Cu doping.It is considered that the lower Fermi level and narrower band gap of catalysts by embedding Cu^(2+)into ZnO lattice could facilitate donor reaction by boosting the process for the reactants to obtain electrons on the catalyst surface for the formation of CH_(x) species and carbon chain growth,in which the Cu doping on ZnO lattice play important role in the promotion of CO adsorption.As a result,4 mol%Cu doped ZnO exhibits a highest C_(2+) OH/ROH fraction of 48.1%.Selectivity of catalysts from straight chain alcohol is better than from branch chain alcohol,which is different from promoted Cu/ZnO based catalyst.However,over-doping of Cu(7 mol%)on ZnO results in the aggregation Cu species on ZnO surface,leading to a sharp decrease of higher alcohols proportion to 3.2%.The results shed light on the nature that a direct correlation between semiconductor Fermi level and synthesis of higher alcohols,and the semiconductor-based catalysts mainly accelerate the hydrogenation reactions by enhancing thermally excited electron transfer.

Tunable and highly sensitive temperature sensor based on graphene photonic crystal fiber

Optical fiber temperature sensors have been widely employed in enormous areas ranging from electric power industry,medical treatment,ocean dynamics to aerospace.Recently,graphene optical fiber temperature sensors attract tremendous attention for their merits of simple structure and direct power detecting ability.However,these sensors based on transfer techniques still have limitations in the relatively low sensitivity or distortion of the transmission characteristics,due to the unsuitable Fermi level of graphene and the destruction of fiber structure,respectively.Here,we propose a tunable and highly sensitive temperature sensor based on graphene photonic crystal fiber(Gr-PCF)with the non-destructive integration of graphene into the holes of PCF.This hybrid structure promises the intact fiber structure and transmission mode,which efficiently enhances the temperature detection ability of graphene.From our simulation,we find that the temperature sensitivity can be electrically tuned over four orders of magnitude and achieve up to~3.34×10^(-3) dB/(cm·℃)when the graphene Fermi level is~35 meV higher than half the incident photon energy.Additionally,this sensitivity can be further improved by~10 times through optimizing the PCF structure(such as the fiber hole diameter)to enhance the light–matter interaction.Our results provide a new way for the design of the highly sensitive temperature sensors and broaden applications in all-fiber optoelectronic devices.

Contact engineering for two-dimensional semiconductors

Two-dimensional(2D)layered materials,including graphene,black phosphorus(BP)and transition metal dichalcogenide(TMD)such as molybdenum disulfide(Mo S2),tungsten diselenide(WSe2),have attracted increasing attention for the application in electronic and optoelectronic devices.Contacts,which are the communication links between these 2D materials and external circuitry,have significant effects on the performance of electronic and optoelectronic devices.However,the performance of devices based on 2D semiconductors(SCs)is often limited by the contacts.Here,we provide a comprehensive overview of the basic physics and role of contacts in 2D SCs,elucidating Schottky barrier nature and Fermi level pinning effect at metal/2D SCs contact interface.The progress of contact engineering,including traditional metals contacts and metallic 2D materials contacts,for improving the performance of 2D SCs based devices is presented.Traditional metal contacts,named 3D top and edge contacts,are discussed briefly.Meanwhile,methods of building 2D materials contacts(2D top contact and 2D edge contact)are discussed in detail,such as chemical vapor deposition(CVD)growth of 2D metallic material contacts,phase engineered metallic phase contacts and intercalation induced metallic state contacts.Finally,the challenges and opportunities of contact engineering for 2D SCs are outlined.

The edges and terrace effect of Ag particles on optical resonance absorption property

Alternative Ag and Si02 multilayers are prepared by using radio frequency magnetron sputtering. The Ag particles are found to diffuse toward and mostly accumulate near the surface of the Ag-SiO2 composite film via a rapid thermal treatment. Different shapes of the Ag particles are obtained by changing the thickness of each Ag and SiO2 layer. The response absorption property of the Ag composite film is also investigated. We relate the resonance absorption to the surface level and the Fermi level. To induce the obvious resonance absorption in an Ag composite film, it is necessary to maintain special shapes with sharp edges and wide terraces and to maintain the particle sizes ranging from 0 nm to

Quantum Chemistry Studies on the Heteropoly Blues of Molybdosilic Series with α-Keggin Structure

SCC-DV-X method was used for the theoretical calculation of heteropoly an- ion , [SiMoO40]4- . and heteropoly blue anions,[SiMo2 Mo10O40]6 and [SiMo4 Mo!; O' 1,-. Th. f.o.ti.. .ol...l.. orbital. , orbital e.e.gi.. , Fe.mi 1...l. , the o.- cupied numbers of basis functions , free valences , Mulliken populations and the fig- ure of the total density of states have been obtained. The theoretical analysis indi- cates that all the atoms in the anions participate in chemical reactions , but Oc and Od have higher chemical activities than other atonts , which is supported by the ex- perimental results. The heteropoly hue anions with the α-Keggin structure distort a little and the levels of valence orbitals demonstrate that [SiMo4 Mo8O40]8 can form a six-electron heteropoly blue anoint by accepting two electrons.

Photoconductivity under Pulsed Excitation

Ever since its mid nineteenth century inauguration, the logistic function and its numerous applications have received a great deal of attention from engineers, and natural and social scientists. In particular, its discrete relative, the logistic map, has proven to be a principal and indispensable tool of scientists in their effort to describe the dynamics of a variety of physical and biological systems. Our purpose in this paper is to describe one such application, namely, photoconductivity under pulsed excitation and show that the solution of the energy-independent kinetic rate equation for electron density can be expressed as a logistic map.

Boosting photocatalytic hydrogen evolution of g-C_(3)N_(4) catalyst via lowering the Fermi level of co-catalyst

The photocatalytic performances are highly dependent on the charge separation and surface reaction kinetics of photocatalysts.Aiming at figuring out the effects of co-catalyst with the lower Fermi level on photocatalytic activity,we tuned the Fermi level of Pt nanoparticles on g-C_(3)N_(4)(GCN)by introducing Co atom.Experimental results show that lowering the Fermi level of co-catalyst does not alter light absorption of GCN due to the invariable structure.Besides,Pt_(3)Co with a lower Fermi level contributes less positive influence on charge separation in GCN due to an opposite effect from the stronger electron-trap ability of Pt_(3)Co and increased band bending in GCN-Pt_(3)Co.The density functional theory(DFT)calculations indicate that GCN-Pt_(3)Co has faster surface reaction kinetics than GCN-Pt,owing to easier dissociation of H_(2)O molecules and faster desorption of H^(*)on Pt_(3)Co.Consequently,GCN-Pt_(3)Co exhibits an excellent H_(2) evolution rate with 2.91 mmol g^(-1)·h^(-1),which 2.67 times that of GCN-Pt.

Approximate graphical method of solving Fermi level and majority carrier density of semiconductors with multiple donors and multiple acceptors

We present a generic approximate graphical method for determining the equilibrium Fermi level and majority carrier density of a semiconductor with multiple donors and multiple acceptors compensating each other. Simple and easy-to-follow procedures of the graphical method are described.By graphically plotting two wrapping step functions facing each other,one for the positive hole-ionized donor and one for the negative electron-ionized acceptor,we have the crossing point that renders the Fermi level and majority carrier density.Using the graphical method,new equations are derived,such as the carrier compensation proportional to N;/N;,not the widely quoted N;-N;.Visual insight is offered to view not only the result of graphic determination of Fermi level and majority carrier density but also the dominant and critical pair of donors and acceptors in compensation.The graphical method presented in this work will help to guide the design,adjustment,and improvement of the multiply doped semiconductors.Comparison of this approximate graphical method with previous work on compensation,and with some experimental results,is made.Future work in the field is proposed.

Local charge neutrality condition,Fermi level and majority carrier density of a semiconductor with multiple localized multi-level intrinsic/impurity defects

For semiconductors with localized intrinsic/impurity defects, intentionally doped or unintentionally incorporated, that have multiple transition energy levels among charge states, the general formulation of the local charge neutrality condition is given for the determination of the Fermi level and the majority carrier density. A graphical method is used to illustrate the solution of the problem. Relations among the transition energy levels of the multi-level defect are derived using the graphical method. Numerical examples are given for p-doping of the CdTe thin film used in solar panels and semi-insulating Si to illustrate the relevance and importance of the issues discussed in this work.

Fermi-level-tuned MOF-derived N-ZnO@NC for photocatalysis:A key role of pyridine-N-Zn bond

For photocatalytic materials,the composites formed by metal oxides and heteroatom-doped carbon have outstanding activity.Among them,metal-organic framework(MOF)derived composites,usually composed of metal oxide and nitrogen-doped carbon,is not only simple to prepare,but also have far-exceeding catalytic performance than homogenous semiconductor.However,the relationship between the structure and performance in the photocatalytic system is still not clear.Here,we explored the tunable nitrogen configurations in sample N-ZnO@NC by controlling the thermal conversion of ZIF-8.Crucially,through exsitu and in-situ XPS characterization,it is found that the ZnO and nitrogen-doped carbon in N-ZnO@NC are connected by C-N-Zn bond,which enhances charge separation efficiency and becomes the origin of superior photocatalytic performance.DFT calculations further reveal the influence of different Zn-bonding nitrogen configurations on the adjusting of Fermi level and electron transfer.This study exhibits that the pyridine-N configuration in MOF-derived material is the main contributor for the improved performance and tunes Fermi level more appropriately than the pyrrolic-N,which can hold the key for future design of next-generation photocatalysts.

Analysis of charge density and Fermi level of Al In Sb/In Sb single-gate high electron mobility transistor

A compact model is proposed to derive the charge density of the AlInSb/InSb HEMT devices by con- sidering the variation of Fermi level, the first subband, the second subband and sheet carrier charge density with applied gate voltage. The proposed model considers the Fermi level dependence of charge density and vice versa. The analytical results generated by the proposed model are compared and they agree well with the experimental results. The developed model can be used to implement a physics based compact model for an InSb HEMT device in SPICE applications.

Fermi level unpinning achievement and transport modification in Hf_(1-x)Yb_(x)O_(y)/Al_(2)O_(3)/GaSb laminated stacks by doping engineering

Fermi level pinning and interface instability have hindered the achievement of field-effect-transistors(FETs)with high performance.Interface passivation and doping engineering technology have become the main driving force to solve the issue.Herein,interface chemistry and transport characteristics determination of Hf_(1-x)Yb_(x)O_(y)/Al_(2)O_(3)/GaSb gate stacks have been achieved by passivation and doping process.X-ray photoelectron spectroscopy characterization and electrical measurements have demonstrated the existence of less intrinsic oxides and elemental Sb at Hf_(1-x)Yb_(x)O_(y)/Al_(2)O_(3)/GaSb interface with optimized doping content,as well as the minimum leakage current density of 2.23×10^(5)A cm.The energy distribution of interface state based on conductance method has confirmed the achievement of the lowest interface state density of 1.98×10^(13)e Vcm,resulting in Fermi level unpinning.Carrier transport mechanisms of Hf_(1-x)Yb_(x)O_(y)/Al_(2)O_(3)/GaSb MOS capacitors as a function of temperature have been investigated systematically and some important electrical parameters have been extracted.Comprehensive analyses show that sputtering-derived Hf_(1-x)Yb_(x)O_(y)/Al_(2)O_(3)/GaSb(x=0.32)gate stack has potential application in future Ga Sbbased metal-oxide-semiconductor field effect transistor(MOSFET)devices.

Fermi level depinning by a C-containing layer in a metal/Ge structure by using a chemical bath

Insertion of a C-containing layer in a metal/Ge structure,using a chemical bath,enabled the Schottky barrier height（SBH） to be modulated.Chemical baths with 1-octadecene,1-hexadecene,1-tetradecene,and 1- dodecene were used separately with Ge substrates.An ultrathin C-containing layer stops the penetration of free electron wave functions from the metal to the Ge.Metal-induced gap states are alleviated and the pinned Fermi level is released.The SBH is lowered to 0.17 eV.This new formation method is much less complex than traditional ones,and the result is very good.