Water transport through a disjoint nanochannel is important for understanding water molecules confined in a complex nanostructure. However, the transport behavior of water molecules in the disjoint nanochannel is affected by the nanogap of the disjoint nanochannel greatly. It is still difficult to transfer water molecules through the disjoint nanochannel with a large nanogap even under high pressure

One remarkable feature of Weyl semimetals is the manifestation of their topological nature in the form of the Fermi-arc surface states. In a recent calculation by Johansson (2018), the current-induced spin polarization or Edelstein effect has been predicted, within the semiclassical Boltzmann theory, to be strongly amplified in a Weyl semimetal TaAs due to the existence of the Fermi arcs. Motivated

We study the thermal conductivity of a spin-1/2 two-dimensional anisotropic antiferromagnet on honeycomb lattice in the presence of antiferromagnetic long range ordering. The conductivity has been studied along zigzag direction. Next nearest neighbor exchange coupling has been added to the model Hamiltonian. The possible effects of spin–orbit coupling are investigated by adding Dzyaloshinskii-Moriya

An electric pulse-controlled thermal spin injector is theoretically proposed, which consists of a junction with a single-molecule magnet sandwiched between the ferromagnetic and nonmagnetic leads. By applying a temperature gradient and a time-varying bias pulses across the junction, the spin direction of the single-molecule magnet can be controlled to be antiparallel or parallel to the magnetization

h-BN is an excellent material, which can be used as insulating coating in aerospace field. However, it was reported that oxygen is inevitably attached to surface of h-BN when it works in oxygen-rich environment. In particularly, oxygen is doped when h-BN has defects. In this study, the effect of oxygen adsorption and doping on monolayer h-BN is studied by first principles. We found that mono-oxide

The non-equilibrium dynamics of the excitonic insulator order parameter in the excitonic insulator phase of the Falicov–Kimball model excited by ultrashort laser pulse is studied. The Keldysh–Schwinger functional integral method with the saddle point approximation is employed. The numerical solution for the order parameter obtained from the saddle point equation is found to exhibit oscillatory behaviors

In this work, we have investigated the adsorption behavior of small gas molecules like CO, NO, CO2, NO2 and NH3 on Yttrium(Y) doped SnS2 monolayer by employing density functional theory simulations. Y-doping effect on the physicochemical properties of the pure SnS2 monolayer is first studied, then adsorption mechanism was analyzed by adsorption energy, charge transfer, structural properties, magnetic

The electronic transport and photoconduction properties of the molybdenum diselenide (MoSe2) nanosheets were investigated. The transfer length method analysis suggests the electric current following an anomalously two-dimensional (2D) flow rather than the general 3D mode. The 2D current implies a higher electron concentration and downward band bending at the surface. A broad spectral photoresponse

The formations of individual antiferromagnetic (AF) skyrmions and AF skyrmionic lattices on two-dimensional (2D) magnets with square crystal structure are debatable in recent years, for only an isolated skyrmion can be generated in such systems if classical Monte Carlo (CMC) method is employed. For the sake, we apply here an optimized quantum Monte Carlo approach to a 2D square magnet where the AF

We study the Josephson effect in a clean noncentrosymmetric superconductor/half-metal/noncentrosymmetric superconductor junction, which is grown on the surface of a three-dimensional Topological Insulator (TI) in the ballistic limit. We find the signature of anomalous Andreev Bound States (ABS) and band splitting for a spin-active barrier whose barrier magnetic moment is misaligned with the bulk moment

Magneto-transport properties were studied on thin films of a 3D topological insulator (TI) Bi2Se3 grown on graphene (Gr) by physical vapor deposition. It was shown that the main contribution to the conductance is from the bulk states, whereas magnetoresistance is determined by both surface and bulk channels. The input of the charge transport over the surface states in the Si/SiO2/Gr/Bi2Se3 structure

Due to the promising applications in energy harvesting, quantum heat engines at the nanoscale has attracted much interest in the past decades. Here the thermoelectric properties of a silicene based antiferromagnetic/ferromagnetic junction are investigated. The maximum power Pmax and the efficiency at maximum power η(Pmax) can be modulated by the gate voltage Vg, and be comparable to or even better

Two structures of graphene-silver asymmetric grating surface plasmon resonance sensors with high sensitivity were presented. In Structure 1, the air, with a thickness of 100 nm, was located on the sensing medium; while, Structure 2 has become small with ignoring the air. The sensitivity of both sensors was calculated through the alteration of the wavelength peak of the extinction curve in minor variability

In this study, we reveal the rich magnon topology in honeycomb bilayer ferromagnets (HBF) induced by the combined effects of interlayer exchange, Dzyaloshinskii-Moriya interactions (DMIs), and electrostatic doping (ED). In particular, we present a systematic study of the Hamiltonian non-adiabatic evolution in the HBF parametric space spanned by the symmetry-breaking terms (DMI and ED) and interlayer

Based on first-principles calculations, the BrHfN monolayer has a direct band gap of 3.19 eV, and the edge position can be adjusted by applying pressure. The BrHfN monolayer meets the energy band structure requirements of photocatalytic water splitting. In addition, the calculation of cohesive energy shows the feasibility of the experiment. Ab initio molecular dynamics simulations at room temperature

The work function of single walled carbon nanotubes intercalated with AgI was measured in vacuum conditions using standard local Kelvin probe force microscopy technique and height variation technique, the obtained value is of Φ=5.13  eV. The detailed discussion and examples of application of height variation technique to reveal the electronic structure of composites are given.

In this work, we study the properties of electronic transport in molecular junctions formed by bipyridine isomers as central region coupled at electrodes of carbyne wires. Through calculations of first principles, based on Density Functional Theory (DFT), combined with Non-Equilibrium Green’s Functions (NEGF), we obtain important properties such as electric current, differential conductance, transmission

In this study, a backend gate GFET based sensor for the detection of COVID-19 via volatile organic compound biomarkers is designed and simulated. Graphene as the channel of the device is used as an adsorbing site for a biomarker, ethyl butyrate and the effect of the adsorption on the transport characteristics of the device is used as a sensing parameter. Functionalization of graphene with Platinum

The current-induced spin polarization (CISP) of charge carriers is one of the main mechanisms of spin-to-charge interconversion effects that can be used in new spintronics devices. Here, CISP is studied theoretically in symmetric quantum wells growing in [001] crystallographic direction, where both k-linear and k-cubed Dresselhaus spin–orbit interactions are present. The exchange interaction responsible

We theoretically study the interplays of electron–phonon interaction, inter-dot coupling tunneling and intralead electron interaction on transport properties of parallel-coupled double quantum dots connected to Luttinger liquid leads. The nonequilibrium Green’s function method is used. Numerical results show several intriguing physic phenomena. In the weak intralead electron interaction, there is a

Photoelectrochemical (PEC) water splitting is one of most effective ways for converting solar energy into chemical energy. Single-component semiconductor structures as photoanodes always suffer from poor ability to capture photons and serious recombination of electron-hole pairs, which pose inferior photocurrent performance. In order to increase the photocurrent density, here, a hierarchical heterostructure

Magneto-band structures of armchair and zigzag germanene nanoribbons (AGeNR and ZGeNR) are calculated by the pz-orbital tight-binding model including the spin–orbit coupling (SOC). Magnetic field induces spin splitting leading to a change in energy dispersion and band-gap. Band-gap decreases with increasing magnetic field for AGeNRs, whereas it increases for ZGeNRs. Low-frequency plasmon is further

Tin oxide films with thicknesses in the range from 5 to 110 nm have been deposited by reactive dc magnetron sputtering of Sn in Ar + O plasma at a low working pressure of 1.0× 10−3 Torr on glass substrates at different temperatures (150–400 °C). The effect of deposition time, substrate temperature, and oxygen partial pressure on surface morphology, crystallographic structure, optical properties, and

In the present work, a silicon substrate has been patterned with a gold thin film of thickness 15 nm using thermal evaporation, followed by growth of carbon nanotubes (CNTs) using thermal chemical vapor deposition. The effect of temperature on the growth of CNTs on Au patterned substrate is studied using Raman and Field emission scanning electron microscope (SEM). A significant change in the growth

Mesoporous silicon (PSi) modified glassy carbon electrode (GCE) was studied for the first time for efficient detection of dopamine (DA). A facile stain etching method was used to synthesize the single crystalline PSi nanoparticles, which was confirmed by the SAED. The morphological study of PSi NPs by FESEM and TEM showed the random distribution of pores with less than 25 nm pore size. The X-ray diffraction

We theoretically study the optical properties of a hybrid structure consisting of a metal nanoparticle (MNP) and an asymmetric double semiconductor quantum dot (SQD) molecule, which are coupled together, via long-range Coulomb interaction. We derive and solve numerically the relevant density-matrix equations and use electromagnetic calculations to evaluate the energy absorption rate of the MNP and

In this study, the effects of the variable nonlocal parameters on the free vibration of power-law and sigmoid functionally graded nanoplates are investigated using a simple inverse hyperbolic shear deformation theory incorporating with nonlocal elasticity theory. The novelty of this study is that the nonlocal parameter is assumed to vary smoothly through the thickness of the functionally graded nanoplates

The unique features of zinc oxide nanosheet (ZnONS) as an appropriate platform for Flutamide molecule was considered by means of density functional theory (DFT) framework with van der Waals (vdW) approximation via Perdew–Burke–Ernzerhof variant of the generalized gradient approximation (PBE-GGA) method along with double zeta polarization (DZP) basis set. The most stable model of interaction between

Based on the first-principles method of density functional theory (DFT), the adsorption properties, bond strength and electronic structure of two sulfur-containing compounds (H2S and CH3SH) in oil and natural gas were analyzed by means of adsorption energy, partial density of states (PDOS) and charge difference density. The adsorption energy of H2S and CH3SH molecules on the LB site of Fe (110) surface

The study of the spin-orbit coupling (SOC) effect is an active research field in physics and it is of great interest for materials with large Rashba spin splitting (RSS) in spintronics applications. In this report, based on first-principles calculations, we propose the heterostructure of MoS2/Bi2Te3 with giant RSS duo to the lack of spatial inversion symmetry and the intrinsic electric field perpendicular

A novel type of two-dimensional (2D) alloy Co2Ti2Sn2 with intrinsic ferromagnetism have been predicted using first-principles calculations. The results show that Co2Ti2Sn2 monolayer exhibits a considerably large magnetic anisotropic energy (MAE) of 533 μeV per Co2Ti2Sn2 formula and the MAE can be tuned by carrier doping. For the electron doping, the MAE increases monotonically and significantly enhances

Construction of heterostructures can circumvent the shortcomings of 2D material components and has potential for applications in optoelectronic devices. Therefore, further development and construction of novel 2D materials is highly important. In this paper, a seamless lateral heterostructure (LHS) based on arsenene (As) and antimonene (Sb) along armchair (AC) and zigzag (ZZ) interfaces is predicted

A generally accepted viewpoint is that molecules with a spin S = 1/2 did not show any magnetic coupling when assembled into molecular dimers. However, a recent experiment successfully synthesizes covalently linked five-membered ring decorated nanographene dimers that are antiferromagnetically coupled with each other [Phys. Rev. Lett. 124 (2020) 147206]. Motivated by this work, we further study the

We study the tunneling time of Dirac fermions in graphene magnetic barrier through an electrostatic potential and a mass term. This latter generates an energy gap in the spectrum and therefore affects the proprieties of tunneling of the system. For clarification, we first start by deriving the eigenspinors solutions of Dirac equation and second connect them to the incident, reflected and transmitted

Two-dimensional ferroelectric Rashba semiconductors exhibit extraordinary orbital and spin structures. In this research, through first-principle calculations, we demonstrate the ferroelectricity of d1T-phase (distorted 1T-phase) transition-metal dichalcogenide monolayers and realize the manipulation of the Rashba spin-orbit coupling by means of gate voltage. Because of its large composition of out-of-plane

The Kondo effect in the T-shaped double-quantum-dot structure is theoretically investigated, by considering different adjustments of the quantum dot levels. It is shown that when the quantum dot levels are shifted to the electron–hole symmetry point, the two-stage Kondo effect can be induced at the limit of weak interdot coupling. However, with the increase of interdot coupling, the interdot antiferromagnetic

Searching for two-dimensional (2D) magnetic materials with high critical temperature and intrinsic magnetism have attracted significant research interests recently. By using swarm-intelligence structure search and first-principles calculations, we predict two low-energy MnB6 monolayers, namely MnB6-I and MnB6-II, with high stabilities and intriguing electronic and magnetic properties. Specifically

Abuse of the cathinone (CA) drug has been related to several deaths worldwide. In this paper, the sensing characteristics of the pristine BC3 nanosheet (BC3N) as well as the Au@BC3N are scrutinized towards CA using TPSS, B3LYP, M06-2X, PBEPBE, and B97D density functionals. It is found that the decoration of Au enhances the reactivity of BC3N toward CA to a great extent, and raises the sensing response

Various studies are concentrated on the band alignment in van der Waals heterostructures (vdWhs). In this paper, the density functional theory method is employed to investigate the electronic structures of carbon-based one-dimensional (1D) vdWhs under axial strain and an external electric field. It is found that the type-II and type-Ⅲ band alignment appear in carbon nanotubes (CNTs)/graphene nanoribbons

A new phase of III4–V4 binary monolayers which is non-planar is presented. This new phase which has a particular semi-buckling pattern, is more stable compared to the recently reported planar and III2–V2 ones. In this structure, group-III atoms are located in a hypothetical middling plane while group-V ones are buckling meanderingly around the mentioned plane. Except for B4Sb4 and B4Bi4, all considered

In a planar multilayer dielectric structure with graphene inserted as a boundary surface current, the optical transport properties for the transverse electric/magnetic mode have been investigated using the matrix transfer method. When an arbitrarily polarized wave transmits through the dielectric layers, the phase difference of the transmitted light between two vertical polarization directions at the

Bioinspired peptide nanotubes have emerged as a brand new category of organic semiconductors employed in many nanotechnological applications. Trapped solvent, long-range ordering, and configurational versatility play important roles in the control and tuning of the electronic properties of these nanotubes. Here, the density-functional theory-based tight-binding approach is employed to study the impact

We present an analytical method, based on a real space decimation scheme, to extract the exact eigenvalues of a macroscopically large set of pinned localized excitations in a Cayley tree fractal network. Within a tight binding scheme we exploit the above method to scrutinize the effect of a deterministic deformation of the network, first through a hierarchical distribution in the values of the nearest

In this present work, the effect of applied external fields and well width on the optical absorption and refractive index change coefficient of a GaAs quantum well with Razavy confinement potential is theoretically presented. For this, firstly, the confined subband energy levels of the structure and the envelope wave functions corresponding to these states have been computed using the diagonalization

We propose a novel 4J InGaP/InGaAs-GaAsP MQW/InGaAsNSb/Ge solar cell design, which can provide optimum efficiency under the influence of space irradiation. Under 1-sun AM0 spectrum, the device efficiency is obtained to be 40 %. The impact of carrier removal and deep level traps on the device parameters (Jsc, Voc, and η) is mainly emphasized in this paper. Using APSYS from crosslight Inc, the trap related