Nonequilibrium Green Function Formalism Research Articles

Performance analysis of fluorinated silicene based magnetic tunnel junction

Two-dimensional material based Spintronic devices are considered to be the promising next generation nano-electronic devices due to their low power, high speed and enhanced data storage capabilities. In this work, firstly we have investigated the effect of fluorination on the electronic/structural properties of zigzag/armchair silicene. Next, we have modelled a magnetic tunnel junction (MTJ) device consisting of CrO2 electrodes and fluorine passivated armchair silicene nanoribbon as scattering region. The spin dependent transport properties are calculated via first principles calculations combined with non-equilibrium Green's function formalism. The modeled MTJ device shows very large magnetoresistance as compared to the state of art reported devices and high spin injection efficiency. The spin-dependent transmission spectrum and density of states were calculated to elucidate the obtained transport characteristics.

Power efficient ReLU design for neuromorphic computing using spin Hall effect

We demonstrate that a magnetic tunnel junction injected with a spin Hall current can exhibit linear rotation of the magnetization of the free-ferromagnet using only the spin current. Using the linear resistance change of the magnetic tunnel junction (MTJ), we devise a circuit for the rectified linear activation (ReLU) function of the artificial neuron. We explore the role of different spin Hall effect (SHE) heavy metal (HM) layers on the power consumption of the ReLU circuit. We benchmark the power consumption of the ReLU circuit with different SHE layers by defining a new parameter called the spin Hall power factor. It combines the spin Hall angle, resistivity, and thickness of the HM layer, which translates to the power consumption of the different SHE layers during spin-orbit switching/rotation of the free FM. We employ a hybrid spintronics-CMOS simulation framework that couples Keldysh non-equilibrium Green’s function formalism with Landau–Lifshitz–Gilbert–Slonzewski equations and the HSPICE circuit simulator to account for the diverse physics of spin-transport and the CMOS elements in our proposed ReLU design. We also demonstrate the robustness of the proposed ReLU circuit against thermal noise and a non-trivial power-error trade-off that enables the use of an unstable free-ferromagnet for energy-efficient design. Using the proposed circuit, we evaluate the performance of the convolutional neural network for MNIST datasets and demonstrate comparable classification accuracies to the ideal ReLU with an energy consumption of 75 pJ per sample.

Controllable gas adsorption via inter-coupled ferroelectricity in In2Se3 monolayer

Recently, two-dimensional ferroelectrics with spontaneous electric polarization have attracted growing interest for application in gas sensors and other electronic devices. This study proposes an in-plane polarization-induced sensor based on the α-In2Se3 ferroelectric material with reversible gas capture or release. A comprehensive quantum mechanical analysis on the characteristics of the device is presented by employing density functional theory calculations, ab initio molecular dynamic simulations, and the non-equilibrium Green's function formalism. The ferroelectricity of α-In2Se3 results in different surface polarizations, leading to different adsorption behaviors on surfaces with opposite polarizations. Based on the adsorption energy, charge transfer, and recovery time, the negatively polarized surface is better suited for gas capture than the positively polarized surface. Consequently, by applying a vertical electric field, which changes the out-of-plane polarization, reversible capture or release of NH3 and NO2 molecules can be achieved. However, applying vertical electric fields in transistor-based gas sensors is rather challenging. Meanwhile, the unique interlocking feature of electric dipoles in α-In2Se3 monolayer can be used to control gas adsorption or desorption by an in-plane bias voltage (electric field). The sensitivities of the positive and negative surfaces to the NH3 molecule are 107.6% and 11.3%, respectively, when an appropriate in-plane bias voltage is applied. The proposed sensor that allows manipulating the out-of-plane polarization by an in-plane bias is of special importance and opens up a new pathway for sensing applications.

Josephson diode based on conventional superconductors and a chiral quantum dot

We propose theoretically a Josephson diode consisting of the conventional superconductors with the plain $s$-wave pairing and a chiral quantum dot. When an external magnetic field is exerted on the quantum dot, the critical current of the Josephson structure is different for the opposite directions of current flow. The strong nonreciprocity can be obtained in a large area of the parameter space. The inversion and the on/off state of the nonreciprocity can be conveniently regulated by adjusting the direction of the external field. The dependencies of the nonreciprocal behaviors on the hopping amplitude, the magnitude of the magnetic field, and the energy level of the quantum dot are investigated in details using the Keldysh nonequilibrium Green's function formalism under the self-consistent procedure. The symmetric and the antisymmetric properties of the nonreciprocity are analyzed from symmetries satisfied by the superconductors. The proposed diode effect also applies to other chiral conductors as interlayer. Its formation has no restriction on the type of the current-phase difference relations. The generality and flexibility of our proposed diode effect provides more possibilities for the design of the dissipationless diode devices.

Negative differential resistance effect and current rectification in WS2 nanotubes: A density functional theory study

Electronic properties of (n,0) zigzag tungsten disulfide WS2 nanotubes and transport properties of (7,0) zigzag nanotube heterojunction are investigated by utilizing non-equilibrium Green's function formalism (NEGF). The results reveal that inclusion of the spin-orbit (SO) coupling significantly reduces the value of the band gap about 15.52\\%. Additionally, strong negative differential resistances take place in voltage regions between −0.2 and −0.4 V as well as between −0.5 and −0.6 V. Moreover, temperature dependent transport properties are elaborately investigated in this work. The results show that, as the temperature increases to 600 K the stronger negative differential resistance occurs in both positive and negative bias voltages. Finally, a reasonably large degree of rectification ratio can be established. Our analysis can provide a comprehensive perspective on the NDR effect and current rectification in WS2 nanotubes and can be used as a beneficial guide for future designing of novel logical and nanoelectronic and spintronic devices.

A Strongly Correlated Quantum Dot Heat Engine with Optimal Performance: A Nonequilibrium Green's Function Approach

Herein, an analytical study of a strongly correlated quantum dot‐based thermoelectric particle‐exchange heat engine for both finite and infinite on‐dot Coulomb interaction is presented. Employing Keldysh's nonequilibrium Green's function formalism for different decoupling schemes in the equation of motion, the thermoelectric properties within the nonlinear transport regime have been analyzed. Initially, Hubbard‐I approximation has been used to study the quantum dot level position (), thermal gradient (), and on‐dot Coulomb interaction (U) dependence of the thermoelectric properties. Furthermore, as a natural extension, a decoupling beyond Hubbard‐I (Lacroix approximation) with infinite‐U limit (strong on‐dot Coulomb repulsion) has been used to provide additional insight into the operation of a more practical quantum dot heat engine. Within this infinite‐U limit, the role of the symmetric dot‐reservoir tunneling (Γ) and external serial load resistance (R) in optimizing the performance of the strongly correlated quantum dot heat engine is examined. The infinite‐U results show a good quantitative agreement with recent experimental data for a quantum dot coupled to two metallic reservoirs.

Dual‐Gate GaAs‐Nanowire FET for Room Temperature Charge‐Qubit Operation: A NEGF Approach

AbstractThe performance of dual‐gate GaAs‐nanowire field‐effect‐transistor (FET) is investigated as a charge‐qubit device operating at room temperature. In compatibility with the state‐of‐the‐art classical bit technology, it is shown that the single gate of a nanowire FET can be replaced by two localized gates to achieve such charge‐qubit operation. On application of relevant biases to the localized gates, two voltage tunable quantum dots are created within the nanowire channel with electrostatically controlled single‐state‐occupancy and interdot coupling leading to charge‐qubit operation at room temperature. The associated electron transport is theoretically modeled on the basis of nonequilibrium Green's function formalism. The “initialization” and “manipulation” for qubit operation are performed by applying suitable gate voltages, whereas the “measurement” is executed by applying a small drain bias to obtain a pulse current of ≈pA order. A ≈25 MHz frequency of coherent oscillation is observed for the qubit and a characteristic decay time of ≈ 70 ns is achieved. The results suggest that such dual gate nanowire FET is a promising architecture for charge‐qubit operation at room temperature.

Phonon-limited mobility and quantum transport in fluorinated diamane MOSFETs from the first-principles calculations

Two-dimensional diamane with outstanding properties is promising for advanced nanodevice applications, whereas a comprehensive understanding of phonon-limited mobility as well as the prediction of device performance limit is still lacking. Here we report on phonon-limited mobility simulation in fluorinated diamane monolayer using first-principles calculations, with consideration of both elastic and inelastic phonon scattering processes based on Boltzmann transport equation. We construct sub-7 nm fluorinated diamane metal-oxide-semiconductor field-effect transistors (MOSFET) to investigate their quantum transport properties by first-principles calculations based on density functional theory coupling with the non-equilibrium Green's function formalism. Our findings show that fluorinated diamane mobility is concentration-dependent, with the electron and hole mobility reaching as high as 4390 and 10100 cm2V−1s−1, respectively, at the 1014 cm−2 carrier concentration. Our simulations reveal that the key figures of merits (FOMs) of fluorinated diamane MOSFETs are benchmarked against the International Technology Roadmap for Semiconductors (ITRS) standards for high-performance (HP) and low-power (LP) applications, showing superior potential compared to the most reported 2D materials. The simulated results demonstrate that the on-current, delay time, and power-delay product meet the ITRS requirements for HP and LP applications, including devices constructed with nano-scale channel length (≥3 and 5 nm) respectively. Finally, we show that the performance of a 32-bit ALU based on fluorinated diamane MOSFETs is comparable with emerging beyond-CMOS devices. Thus, our results shed light on the electronic properties of fluorinated diamane, making it superior to serve as a channel material in the post-silicon era.

Thermoelectricity in a Quasiperiodic Lattice Beyond Nearest‐Neighbor Electron Hopping

AbstractA new route to obtain a large figure of merit (>1) is reported, for the first time, by considering a one‐dimensional quasiperiodic lattice where an electron can hop beyond usual nearest‐neighbor sites. A finite positional correlation is imposed among the constituent lattice sites, following the well‐known Aubry‐André‐Harper (AAH) form. In the presence of second‐neighbor hopping, the AAH lattice exhibits energy dependent mobility edge which plays the central role for efficient energy conversion. Employing a tight‐binding framework, all the thermoelectric quantities are computed based on the standard nonequilibrium Green's function formalism. The analysis can be utilized to investigate thermoelectric phenomena in similar kinds of other aperiodic systems possessing higher order electron hopping.

Half-Metallic Heusler Alloy/MoS2 Based Magnetic Tunnel Junction.

Integration of half-metallic materials and 2D spacers into vertical magnetoresistive spin valves may pave the way for effective low-power consumption storage and memory technologies. Driven by the recent successful growth of graphene/half-metallic Co2Fe(Ge1/2Ga1/2) (CFGG) heterostructure, here we report a theoretical investigation of magnetic tunnel junction (MTJ) based on the ferromagnetic CFGG Heusler alloy and the MoS2 spacer of different thicknesses. Using ab initio approach, we demonstrate that the inherent ferromagnetism of CFGG is preserved at the interface, while its half-metallicity is recovering within few atomic layers. Ballistic transport in CFGG/MoS2/CFGG MTJ is studied within the nonequilibrium Green's function formalism, and a large magnetoresistance value up to ∼105% is observed. These findings support the idea of effective spintronics devices based on half-metallic Heusler alloys and highly diversified transition metal dichalcogenide family.

Spin-Polarized Resonant Tunneling in Antiferromagnetic Heterojunctions of Graphene Nanoribbons with 3d Adatoms

Binding, magnetic, and electron transport properties of $3d$ transition-metal (TM) adatoms ($\mathrm{Cr}$-$\mathrm{Cu}$) on an antiferromagnetic armchair graphene nanoribbon heterojunction are studied by means of density-functional-theory (DFT) calculations and nonequilibrium Green function (NEGF) formalism. The heterojunction emulates a system of two symmetric potential barriers and one well with resonances (quasibound states). Binding energies show a strong interaction between $3d$ TM adatoms and heterojunction hollow sites, where $3d$ TM adatoms prefer the edges rather than the middle of the graphene heterojunction. As for magnetic properties, heterojunctions with Cr, $\mathrm{Mn}$, and $\mathrm{Fe}$ have a ferromagnetic behavior with a total magnetic moment $\ensuremath{\ge}4{\ensuremath{\mu}}_{B}$, while $\mathrm{Co}$, $\mathrm{Ni}$, and $\mathrm{Cu}$ adatoms induce antiferromagnetism in the full system with total magnetizations $<3{\ensuremath{\mu}}_{B}$. Transmission curves show that electronic resonances undergo a spin-splitting effect induced by $3d$ TM adatoms, and current versus bias-voltage curves show spin currents from which spin-polarized ratios (SPRs) $>75\mathrm{%}$ for $\mathrm{Co}$ and approximately $100\mathrm{%}$ for $\mathrm{Ni}$ adatoms are calculated. Finally, an oscillatory behavior is observed in SPR curves at low bias due to a combined effect of resonant tunneling and spin filtering. Therefore, these results suggest that the present antiferromagnetic graphene heterojunction with $\mathrm{Co}$ and $\mathrm{Ni}$ adatoms is suitable for future spin and low-power nanoelectronics as a spin-dependent resonant tunneling device.

Investigation and comparison of graphene nanoribbon and carbon nanotube based SARS-CoV-2 detection sensors: An ab initio study

The rapid detection of SARS-CoV-2, the pathogen of the Covid-19 pandemic, is obviously of great importance for stopping the spread of the virus by detecting infected individuals. Here, we report the ab initio analysis results of graphene nanoribbon (GNR) and carbon nanotube (CNT) based SARS-CoV-2 detection sensors which are experimentally demonstrated in the literature. The investigated structures are the realistic molecular models of the sensors that are employing 1-pyrenebutyric acid N-hydroxysuccinimide ester as the antibody linker. Density functional theory in conjunction with non-equilibrium Green's function formalism (DFT-NEGF) is used to obtain the transmission spectra, current-voltage and resistance-voltage characteristics of the sensors before and after the attachment of the SARS-CoV-2 spike protein. The operation mechanism of the GNR and CNT based SARS-CoV-2 sensors are exposed using the transmission spectrum analysis. Moreover, it is observed that GNR based sensor has more definitive detection characteristics compared to its CNT based counterpart.

Effect of magnetic impurity scattering on transport in topological insulators

Charge transport in topological insulators is primarily characterised by so-called topologically projected helical edge states, where charge carriers are correlated in spin and momentum. In principle, dissipation-less current can be carried by these edge states as backscattering from impurities and defects is suppressed as long as time-reversal symmetry is not broken. However, applied magnetic fields or underlying nuclear spin-defects in the substrate can break this time reversal symmetry. In particular, magnetic impurities lead to back-scattering by spin-flip processes. We have investigated the effects of point-wise magnetic impurities on the transport properties of helical edge states in the BHZ model using the Non-Equilibrium Green's Function formalism and compared the results to a semi-analytic approach. Using these techniques we study the influence of impurity strength and spin impurity polarization. We observe a secondary effect of defect-defect interaction that depends on the underlying material parameters which introduces a non-monotonic response of the conductance to defect density. This in turn suggests a qualitative difference in magneto-transport signatures in the dilute and high density spin impurity limits.

Helical Molecule as an Efficient Rectifier: Effects of Molecular Conformation and Transverse Electric Field.

The phenomenon of charge current rectification is critically investigated using a single stranded helical molecule in presence of transverse electric field. Two different helical molecules, DNA and protein, are taken into account to explore the specific roles of molecular conformation on rectification, which have not been addressed so far to the best of our concern. Sandwiching the molecular system within source and drain electrodes, we compute charge currents for two bias polarities and the degree of current rectification based on non-equilibrium Green's function formalism within a tight-binding framework. At non-zero electric field, site energies of the molecule are modulated in a cosine form, similar to the well known Aubry-André-Harper relation, resulting an atypical and fragmented energy band spectrum. The appearance of non-uniform site energies plays the central role for generating different currents in two bias polarities, and thus, the current rectification. We find that a high degree of current rectification can be established using the helical system and it becomes more effective for the protein molecule than the DNA one. At the end, the rectification operation considering a more general helical structure is discussed to make the present communication a self-contained one. Our proposition may provide a new route of getting controlled current rectification using similar kind of biological molecules and other tailor made helical geometries.

Transport properties of vertical heterostructures under light irradiation

Electronic and transport properties of bilayer heterostructure under light irradiation are of fundamental interest to improve functionality of optoelectronic devices. We theoretically study the modification of transport properties of bilayer graphene and bilayer heterostructures under a time-periodic external light field. The bulk electronic and transport properties are studied in a Landauer-type configuration by using the nonequilibrium Green's function formalism. To illustrate the behavior of the differential conductance of a bilayer contact under light illumination, we consider tight-binding models of bilayer graphene and graphene/hexagonal boron-nitride heterostructures. The non-adiabatic driving induces sidebands of the original band structure and opening of gaps in the quasienergy spectrum. In transport properties, the gap openings are manifested in a suppression of the differential conductance. In addition to suppression, an external light field induces an enhancement of the differential conductance if photoexcited electrons tunnel into or out of a Van~Hove singularity.

Tuning the selective sensing properties of transition metal dichalcogenides (MoX2: X= Se, Te) toward sulfurrich gases

There is an urgent need for an efficient sensor to mitigate the effects of toxic pollutants possessing severe impacts on humans and the environment. Motivated by this, we investigated the selected transition metal dichalcogenides (MoX2: X = Se, Te) monolayers toward the toxic sulfur-containing gases, such as H2S and SO2. We employed density functional theory simulations in combination with nonequilibrium Green's function formalism to study the optimized geometries, binding strength, electronic structures, charge transfer mechanism, and transport (current–voltage) characteristics of MoX2 with and without H2S and SO2. Weak binding energies (<-0.30 eV) of H2S/SO2 on pristine MoX2 were enhanced by selectively substituting the latter with elements like As, Ge, and Sb at lower doping concentrations of around 2%. We find that the doped MoX2 strongly adsorbs H2S/SO2 yielding significant changes in their electronic properties, which were the fundamentals for the efficient sensing mechanism and were studied through the density of states and work function calculations. For the practical sensing applications, we considered the statistical thermodynamic analysis to investigate the sensing properties of pristine and doped MoX2 monolayers under varied conditions of the temperatures and pressures. We are confident that our findings would pave the way for synthesizing sensitive and selective transition metal dichalcogenides-based nanosensor toward H2S/SO2.

Proposal for All-Electrical Spin Manipulation and Detection for a Single Molecule on Boron-Substituted Graphene.

All-electrical writing and reading of spin states attract considerable attention for their promising applications in energy-efficient spintronics devices. Here we show, based on rigorous first-principles calculations, that the spin properties can be manipulated and detected in molecular spinterfaces, where an iron tetraphenyl porphyrin (FeTPP) molecule is deposited on boron-substituted graphene (BG). Notably, a reversible spin switching between the S=1 and S=3/2 states is achieved by a gate electrode. We can trace the origin to a strong hybridization between the Fe-d_{z^{2}} and B-p_{z} orbitals. Combining density functional theory with nonequilibrium Green's function formalism, we propose an experimentally feasible three-terminal setup to probe the spin state. Furthermore, we show how the in-plane quantum transport for the BG, which is non-spin polarized, can be modified by FeTPP, yielding a significant transport spin polarization near the Fermi energy (>10% for typical coverage). Our work paves the way to realize all-electrical spintronics devices using molecular spinterfaces.

Bilayer armchair graphene nanoribbon photodetector with Stone-Wales defect: A computational study

Bilayer armchair graphene nanoribbons (BAGNRs), due to their low sensitivity to low frequency noise and high controllability of their bandgap have drawn a lot of attention as building blocks of photodetectors in recent years. In this work, using tight binding (TB) method and non-equilibrium Green's function formalism (NEGF) a computational study has been done on the BAGNR photodetector with perfect and Stone-Wales (SW) defected channel and the effect of defects' number and position on the device performance has been investigated. In order to validate the TB parameters used in this work, the bandstructures of both perfect and SW defected BAGNRs are compared with the results of DFT method and a good matching is obtained. Simulation results show that perfect BAGNR photodetector has quantum efficiency (QE) of 19.77% at 0.12 eV photon energy. Among defected photodetectors, highest QE of 21.77% belongs to the structure with single SW defect near the right contact (higher bias voltage) at 0.14 eV. This structure also possesses the highest Iph/Idark of 64.45 which is 1.8 times larger than Iph/Idark of perfect BAGNR photodetector. Moreover, the structure with two SW defects located at left and right sides of the channel exhibits a drastically low Idark which results in a high Iph/Idark. In addition, this structure yields the high QE (19.72%) at blue-shifted photon energy of 0.2 eV which makes it a suitable choice for mid-wavelength infrared applications.

A statistical quasi-particles thermofield theory with Gaussian environments: System-bath entanglement theorem for nonequilibrium correlation functions.

For open quantum systems, the Gaussian environmental dissipative effect can be represented by statistical quasi-particles, namely, dissipatons. We exploit this fact to establish the dissipaton thermofield theory. The resulting generalized Langevin dynamics of absorptive and emissive thermofield operators are effectively noise-resolved. The system-bath entanglement theorem is then readily followed between an important class of nonequilibrium steady-state correlation functions. All these relations are validated numerically. A simple corollary is the transport current expression, which exactly recovers the result obtained from the nonequilibrium Green's function formalism.

Study of the transport properties of cobalt atomic contact under mechanical strain in a nitrogen atmosphere

Achieving an efficient spin-filter effect and large magneto-resistance in molecular junctions is very important in spintronics. By employing the non-equilibrium Green's function formalism combined with the density functional theory, this study investigated the atomic structures and spin-resolved transport properties of molecular junctions consisting of nitrogen (N2) sandwiched between two cobalt (Co) electrodes with different crystal lattices as a function of stretching distance. In the case of face-centred cubic Co electrodes, our calculations showed that the transport properties depend strongly on the stretching process, which changes the contact between the N2 and Co electrodes. Specifically, the maximum spin polarization is due to the configuration of N2 molecules sitting in parallel with the protruding Co atoms. Furthermore, the Co dxz,yz orbitals interact with the N px,y orbitals, which contribute to the high transmission coefficient at the Fermi level for spin-down electrons. Meanwhile, the Co s-dz2 hybridization orbitals, which interact weakly with the N p orbitals, contribute to the small transmission coefficient at the Fermi level. This can also be verified by the molecular junction model adopting simple monatomic Co chain electrodes, which also show a perfect spin-filter effect and achieve an ideal magnetoresistance. In contrast, in the case of hexagonal Co electrodes, the spin-filter effect disappears. However, the effect appears again by adding one more Co atom to the central point contact. Our findings show that the spin-resolved electronic transport of molecular junctions depends on the stretching process and the nature of the electrodes, which can help in the future design of molecular devices based on the spin degree of freedom.