Green Function Research Articles

Biaxila strain modulated high anisotropic gas-sensing performance of C5N-based two-dimensional devices: A first-principles study

Two-dimensional carbon nitride materials have been widely used in many applications such as device fabrication, gas adsorption and separation due to their abundant element resources, high physicochemical stability and excellent electronic properties. In this paper, density functional theory and non-equilibrium Green's function method are used to study the electronic structure, transport characteristics and gas sensitivity of C5N-based structures. The results show that the electron transport exhibits obvious anisotropy, in which the electron transport in the armchair direction is more conductive than that in the zigzag direction. It is worth noting that the negative differential resistance effect exists in both directions. Furthermore, the transport and sensing characteristics of inorganic molecules (NO, CO, NO2, SO2, and NH3) adsorbed on the C5N monolayer are studied. The results show that CO, SO2 and NH3 exist on the surface of C5N in the form of physical adsorption, while NO and NO2 adhere to the surface of C5N in the form of chemical adsorption. The designed C5N gas sensor exhibits high sensitivity to NO and NO2 molecules, reaching 81 % sensitivity to NO2 at a 0.1 V bias voltage. Finally, the effect of strain on the adsorption properties of gas sensing devices is studied. Studies have shown that the application of -4 % strain in the armchair direction significantly increases the current of NO and NO2, significantly improving the performance of the gas sensor. Whether strain is applied to the device or gas adsorption, C5N materials always maintain significant anisotropy. This study shows that C5N is a highly anisotropic and sensitive two-dimensional material, which has broad application potential in the field of electronic properties and gas sensing.

Tricomi problem and integral equations

Formulas for inverting integral equations that arise when studying the Tricomi problem for the Lavrentyev–Bitsadze equation were derived. Solvability conditions of an auxiliary overdetermined problem in the elliptic part of the mixed domain were found using the Green function method. A connection was established between the Green functions of the Dirichlet problem and problem N for the Laplace equation in the form of integral equations mutually inverting each other. Various integral equations were considered, including explicitly solvable ones, to which the Tricomi problem can be reduced. An explicit solution of the characteristic singular equation with a Cauchy kernel was obtained without involving the theory of boundary value problems for analytic functions.

Exploring stable half-metallicity and magnetism of Cr-based double half-Heusler alloys and its high magnetoresistance ratio in magnetic tunnel junction

A new series of double half-Heusler (DHH) alloy Cr2FeCoZ2 (Z = As, Ge, S, P) are investigated by using the non-equilibrium Green's function in combination with the first-principles calculations. The calculations on magnetism reveal that these Cr-based DHH alloys are ferrimagnets due to the antiparallel magnetic coupling between Cr and Fe (Co). The electronic structure calculations of the Cr-based DHH alloys reveal half-metallicity, and Cr2FeCoAs2 possesses the largest spin-down gap of 1.181 eV. Within the c/a ranges from 1.60 to 2.52, Cr2FeCoAs2 maintains its 100 % spin-polarization, and the changes in total and spin-resovled atomic magnetic moment are negligible, showing a stable half metallicity and magnetism against the tetragonal distortion. Futhermore, the transport properties are investigated by constructing the Cr2FeCoZ2/GaAs/Cr2FeCoZ2 magnetic tunnel junction (MTJ) model. By changing the magnetic arrangement of the left and right electrodes into antiparallel configuration, the capability of transportation in both spin channels is significantly limited. Conversely, by modulating the magnetic arrangement of the left and right electrodes into parallel configuration, the transportation of electrons in spin-up channel is exceptionally strong while that of the spin-down channel is severely impeded. The Cr2FeCoAs2/GaAs/Cr2FeCoAs2 MTJ owns the highest tunneling magnetoresistance (TMR) ratio of ∼7.42 × 108 %, indicating that Cr2FeCoAs2 is the most promising candidate for high performance spintronic devices.

Approaching certain central-field Schrödinger problems through the harmonic oscillator green's function

We propose a method to analytically solve the Schrödinger equation with central potentials. By means of Sturm–Liouville expansion, the Green's function (GF) of the Schrödinger differential operator can be represented in the GF of the isotropic harmonic oscillator. Applying this straightforward approach, we solve the Schrödinger problem for the Coulomb potential, for the Morse potential, and for the respective inverted potentials. Using the obtained results, we formulate a method to analytically solve Schrodinger equations for multi-well potentials, demonstrating that classically forbidden regions can be treated as inverted harmonic oscillators, whereas harmonic oscillators or Morse potentials can approximate the wells.

Bandgap Energy of Ion‐Doped LaMnO3 Nanoparticles

Based on the s‐d model combined with Green's function technique, the magnetization and the bandgap energy of ion‐doped nanoparticles at La sites are calculated. Due to the change of the valency of Mn ions, from to , as well as the difference between the ionic radii of the doping and host ions, the exchange interaction is modified which allows a tuning of the magnetization and the bandgap energy. For nanoparticles, the bandgap is decreased by Ag and Ba doping, whereas it is increased by K and Sr doping. Macroscopic quantities such as the magnetization and the bandgap energy are directly related to microscopic parameters of the model. The simulations are qualitatively in good agreement with the experimental data.

Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark.

Over the years, Hedin's GW self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple GW approximation, the so-called vertex corrections, have been constantly proposed in the literature. Here, we derive, analyze, and benchmark the complete second-order term in the screened Coulomb interaction W for finite systems. This self-energy named G3W2 contains all the possible time orderings that combine 3 Green's functions G and 2 dynamic W. We present the analytic formula and its imaginary frequency counterpart, with the latter allowing us to treat larger molecules. The accuracy of the G3W2 self-energy is evaluated on well-established benchmarks (GW100, Acceptor 24, and Core 65) for valence and core quasiparticle energies. Its link with the simpler static approximation, named SOSEX for static screened second-order exchange, is analyzed, which leads us to propose a more consistent approximation named 2SOSEX. In the end, we find that neither the G3W2 self-energy nor any of the investigated approximations to it improve over one-shot G0W0 with a good starting point. Only quasi-particle self-consistent GW HOMO energies are slightly improved by addition of the G3W2 self-energy correction. We show that this is due to the self-consistent update of the screened Coulomb interaction, leading to an overall sign change of the vertex correction to the frontier quasiparticle energies.

Improved modeling of anisotropic effects on seismic waves in layered transversely isotropic half-spaces: Implications for velocity profile inversion challenges

In this paper, we first derive the dynamic solution in a transversely isotropic (TI) elastic and layered half-space, induced by a time-harmonic vertical load on its surface. The solution is obtained via the efficient and unconditionally stable dual variable and position (DVP) matrix method along with the fast Fourier-Bessel series (FBS) expansion approach. In order to study the effect of material anisotropy, the degree of anisotropy, namely the ratio of the horizontal Young's modulus over vertical Young's modulus, is introduced as the key parameter, with a very reasonable assumption on other involved elastic constants in the layered TI half-space. This enables us to investigate the effect of material anisotropy on the wave Green's functions, dispersion curves, ellipticity, and polarity. By comparing with the effect of Poisson's ratio in the corresponding layered isotropic (ISO) half-space, we observe that nearly all the wave features with varying degrees of anisotropy in the TI layered half-space are similar to those with varying Poisson's ratio in the corresponding ISO half-space. This indicates the challenge or non-uniqueness in the inversion of TI velocity profiles using vertical surface loading only.

Application of the Green's function formalism to the interplay between avalanche and multiphoton ionization induced by optical pulses

Application of the Green's function formalism to the interplay between avalanche and multiphoton ionization induced by optical pulses

Radiative transfer of excitation: Lévy flights and self-similarity

The Green function of the Biberman–Holstein integral equation, both nonstationary (instantaneous point flash) and stationary (stationary point source) is studied. The point flash produces a self-similar spherical wave of excitation in homogenous gas medium. The transfer of excitation is due to the Lévy flights of resonance line photons. The properties of the wave – its shape, time evolution and propagation – are found for arbitrary line profile. The cases of Doppler, Lorentz and Voigt profiles are considered in some detail. For the Doppler broadened line, the structure of the self-similar wave is given by a rational function. The properties of the Green function of stationary Biberman–Holstein equation are reviewed. Some unexpected parallels with non-stationary case are found. The spherically-symmetric version of the longest flight approximation is discussed and the condition of its validity is formulated.

Time-dependent electron transfer and energy dissipation in condensed media.

We study a moving adsorbate interacting with a metal electrode immersed in a solvent using the time-dependent Newns-Anderson-Schmickler model Hamiltonian. We have adopted a semiclassical trajectory treatment of the adsorbate to discuss the electron and energy transfers that occur between the adsorbate and the electrode. Using Keldysh Green's function scheme, we found a non-adiabatically suppressed electron transfer caused by the motion of the adsorbate and coupling with bath phonons that model the solvent. The energy is thus dissipated into electron-hole pair excitations, which are hindered by interacting with the solvent modes and facilitated by the applied electrode potential. The average energy transfer rate is discussed in terms of the electron friction coefficient and given an analytical expression in the slow-motion limit.

Complex time evolution in tensor networks and time-dependent Green's functions

Complex time evolution in tensor networks and time-dependent Green's functions

Layer-number parity-dependent oscillatory spin transport in β -Ga2O3 magnetic tunnel junctions

Spintronics devices have been a research hotspot due to their rich theoretical and application value. The widebandgap semiconductor β-Ga2O3 has excellent application potential in spintronics due to the controllability of its electron behavior via ultraviolet light. This paper employs first-principles calculations and the Wenzel–Kramers–Brillouin (WKB) approximation to comprehensively investigate spin transport based on magnetic tunnel junctions (MTJs) comprising β-Ga2O3 nanosheets. The magnetic moment of the ferromagnetic layer in β-Ga2O3 MTJs is found to be positively correlated with tunnel magnetoresistance (TMR). Interestingly, layer-number parity-dependent oscillation of TMR in β-Ga2O3 MTJs is observed, which is explained by the non-equilibrium Green function and the WKB approximation. TMR reaches a maximum of 1077% at five layers, and bias-dependent stability is observed in the monolayer model under biases of 0–20 mV. This study not only expands the application potential of β-Ga2O3 and predicts its superiority in spintronics but also enriches the related condensed matter theory.

A facile cellulose finishing strategy through in-situ growth of sliver-doped manganese dioxide assisted by amine-quinone for improving indoor living quality

Nowadays, various harmful indoor pollutants especially including bacteria and residual formaldehyde (HCHO) seriously threaten human health and reduce the quality of public life. Herein, a universal substrate-independence finishing approach for efficiently solving these hybrid indoor threats is demonstrated, in which amine-quinone network (AQN) was employed as reduction agent to guide in-situ growth of Ag@MnO2 particles, and also acted as an adhesion interlayer to firmly anchor nanoparticles onto diverse textiles, especially for cotton fabrics. In contrast with traditional hydrothermal or calcine methods, the highly reactive AQN ensures the efficient generation of functional nanoparticles under mild conditions without any additional catalysts. During the AQN-guided reduction, the doping of Ag atoms onto cellulose fiber surface optimized the crystallinity and oxygen vacancy of MnO2, providing cotton efficient antibacterial efficiency over 90 % after 30 min of contact, companying with encouraging UV-shielding and indoor HCHO purification properties. Besides, even after 30 cycles of standard washing, the Ag@MnO2-decorated textiles can effectively degrade HCHO while well-maintaining their inherent properties. In summary, the presented AQN-mediated strategy of efficiently guiding the deposition of functional particles on fibers has broad application prospects in the green and sustainable functionalization of textiles.

Analytical methodology for determining the extent of pumped freshwater lenses in recharge-limited, circular islands

Island freshwater lenses are often subjected to pumping to support the freshwater needs of isolated communities. Investigations of the lens extent commonly involve the application of analytical solutions, although the effects of pumping from circular island aquifers have not been assessed in previous analytical methodologies. In this study, a new analytical solution is derived based on Green's functions that accommodate freshwater inputs (recharge) and outputs (multiple wells) when obtaining the head distribution and sharp-interface lens shape. The solution is verified using a finite-element model for an illustrative pumping scenario. The solution is also differentiated with respect to pumping rates, recharge, and island radius to obtain vulnerability indices to characterize the lens sensitivity to changes in stresses. Finally, the analytical methodology is modified to examine the effects of non-uniform recharge. Python code incorporating the new solution is included to enable users to investigate a range of recharge and pumping scenarios.

Topological Phonons and Thermoelectric Conversion in Crystalline Materials

AbstractTopological phononics, a fascinating frontier in condensed matter physics, holds great promise for advancing energy‐related applications. Topologically nontrivial phonons typically possess gapless edge or surface states. These exotic states of lattice vibrations, characterized by their nontrivial topology, offer unique opportunities for manipulating and harnessing energy transport. The exploration of topological phonons opens new avenues in understanding and controlling thermal transport properties, with potential applications in fields such as thermoelectric materials, phononic devices, and waste heat recovery. Here, an overview of concepts such as Berry curvature and topological invariants, along with the applications of phonon tight‐binding method and nonequilibrium Green's function method in the field of topological phononics is provided. This review encompasses the latest research progress of various topological phonon states within crystalline materials, including topological optical phonons, topological acoustical phonons, and higher‐order topological phonons. Furthermore, the study delves into the prospective applications of topological phonons in the realm of thermoelectric conversion, focusing on aspects like size effects and symmetry engineering.

First principles study of electronic structure and transport in graphene grain boundaries

Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in bi-crystals using first principles density functional theory (DFT) and non-equilibrium Greens functions. We generated 150 different grain boundaries using an automated workflow where their geometry is relaxed with DFT. We find that the GBs generally show a quasi-1D bandstructure along the GB. We group the GBs in four classes based on their conductive properties: transparent, opaque, insulating, and spin-polarizing and show how this is related to angular mismatch, quantum mechanical interference, and out-of-plane buckling. Especially, we find that spin-polarization in the GB correlates with out-of-plane buckling. We further investigate the characteristics of these classes in simulated scanning tunnelling spectroscopy and diffusive transport along the GB which demonstrate how current can be guided along the GB.

Rapid Prediction of Energy Level Alignment and Conductance of Single‐Molecule Junctions Through Intramolecular Dipole Moment

AbstractHow substituents affect the conductance of single‐molecule junctions has been a subject of ongoing debate. Here, a comparative study on the transport properties across a broader range of experimentally proposed and representative π‐conjugated molecular systems, each characterized by prototypical backbone motifs with distinct terminal groups and featuring a range of substituents is conducted. Employing the non‐equilibrium Green's function method within density functional theory, this investigation reveals a significant impact on junction conductance due to asymmetric characteristics arising from both electronic and spatial effects induced by the di‐substituents of phenanthrene analogs with C═C or B─N motifs. Remarkably, a linear correlation is uncovered, either negative or positive, between the dipole moment of the molecules and the junction conductance, contingent upon whether the transport is governed by the highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO) states. Furthermore, the validity of this proposed dipole moment descriptor is substantiated across various substituted series, including 2,7‐dipyridylfluorene, oligo(phenylene ethynylene), and 1,4‐diaminobenzene. These findings underscore the pivotal role of individual molecular dipole moment, easily determinable, in offering precise predictive insight into the conductance of intricate molecular junctions.

Realization of IR Photodetector based on AGNRs operating in the Atmospheric Windows

Nowadays, the importance of Atmospheric windows in optoelectronic industries is not hidden from anyone. On the other hand, using graphene nanoribbons widely has been applied in optical devices. So, armchair graphene nanoribbons (AGNRs) from three different families as IR photodetectors are proposed and modeled, in this work. Our results show that the energy gap of AGNRs has been in the 1–3 μm and 8–14 μm atmospheric windows in the pure state and with nitrogen (N)/boron (B) substitutional doping. Also, responsivity and specific detectivity (D*) have been calculated, by introducing a simple structure as an IR photodetector. The energy gap and dark current (Jdark) calculations have been done by density functional theory (DFT) and non-equilibrium Green's function (NEGF) formalism, respectively. The specific detectivity peaks on the order of 109 cmHz1/2/W for 9-AGNR and 10-AGNR at 1–3 μm atmospheric window have been concluded. Furthermore, our results show that 11-AGNR with B dopants can be used to design dual-band detectors in the 1–3 μm and 8–14 μm atmospheric windows.

A parallel and performance portable implementation of a full-field crystal plasticity model

We have developed a parallel implementation of an Elasto-Viscoplastic Fast Fourier Transform-based (EVPFFT) micromechanical solver to enable computationally efficient crystal plasticity modeling for polycrystalline materials. Our primary focus lies in achieving performance portability, allowing a single EVPFFT implementation to run optimally on various homogeneous architectures, including multi-core Central Processing Units (CPUs), as well as on heterogeneous computer architectures comprising multi-core CPUs and Graphics Processing Units (GPUs) from different vendors. To accomplish this goal, we have leveraged MATAR, a C++ software library that simplifies the creation and utilization of multidimensional dense or sparse matrix and array data structures. These data structures are designed to be portable across diverse architectures through the use of Kokkos, a performance-portable library. Additionally, we have employed the Message Passing Interface (MPI) to efficiently distribute the computational workload among processors. The heFFTe (Highly Efficient FFT for Exascale) library is used to facilitate the performance portability of the fast Fourier transforms (FFTs) computation. The computational performance of EVPFFT is evaluated and presented in terms of parallel scalability and simulation runtime on different high-performance computing (HPC) architectures. The utility of the developed framework to efficiently simulate the micro-mechanical fields in polycrystalline microstructures in engineering applications is discussed. Program summaryProgram Title: EVPFFTCPC Library link to program files:https://doi.org/10.17632/2k8579fyyv.1Developer's repository link:https://github.com/lanl/FierroLicensing provisions: BSD 3-Clause LicenseProgramming language: C++External routines/libraries: MPI, Kokkos, MATAR, HeFFTe, HDF5Nature of problem: EVPFFT is a crystal plasticity code designed to compute micro-mechanical fields within a polycrystalline representative volume element (RVE) and predict the macroscale response of the RVE.Solution method: EVPFFT uses the periodic Green's function method in Fourier space to solve the field equations of static stress equilibrium in a periodic spatial domain.

Anti‐plane stress analysis for V‐notch in a piezomagnetic half space under SH wave

AbstractIn this paper, the anti‐plane stress analysis of a V‐notch with complex boundary conditions in a piezomagnetic half space is studied. Firstly, SH wave is considered as an external load acting on piezomagnetic half space, on the basis of repeated image superposition, the analytical expression of scattering wave is conducted, which satisfies the boundary conditions on the boundary of the half space. Then, the analytical expression of standing wave is established, which satisfies the stress free and magnetic insulation conditions on the boundaries of V‐notch by the fractional Bessel function expansion method and Graf addition theorem. Finally, Green's function method is applied, the half space is divided into two parts along the vertical interface, a pair of in‐plane magnetic field and out‐plane forces are applied on the vertical interface, and the first kind of Fredholm integral equations are set up and solved by applying orthogonal function expansion technique and effective truncation. Results clarified the influence on the dynamic stress concentration factor and magnetic field intensity concentration factor under proper conditions. Besides, the analytical solutions are compared with the finite element solutions to verify the accuracy of the conclusions in this article.