Quantum Transport Approach Research Articles

Tuning the polarity of charge carriers in N-heterocyclic carbene-based single-molecule junctions via atomic manipulation.

Tuning the polarity of charge carriers at a single-molecular level is essential for designing complementary logic circuits in the field of molecular electronics. Herein, the transport properties of N-heterocyclic carbene (NHC)-linked single-molecule junctions are investigated using the ab initio quantum transport approach. The results reveal that the hydrogen atoms in NHCs function as a switch for regulating the polarity of charge carriers. Dehydrogenation changes the chemical nature of NHC anchors, thereby rendering holes as the major charge carriers rather than electrons. Essentially, dehydrogenation changes the anchoring group from electron-rich to electron-deficient. The electrons transferred to molecules from the electrodes raise the molecular level closer to the Fermi level, thus resulting in charge carrier polarity conversion. This conversion is influenced by the position and number of hydrogen atoms in the NHC anchors. To efficiently and decisively alter charge carrier polarity via atomic manipulation, a methyl substitution approach is developed and verified. These results confirm that atomic manipulation is a significant method for modulating the polarity of charge carriers in NHC-based single-molecule devices.

Sub-5 nm Gate-Length Monolayer Selenene Transistors.

Two-dimensional (2D) semiconductors are being considered as alternative channel materials as silicon-based field-effect transistors (FETs) have reached their scaling limits. Recently, air-stable 2D selenium nanosheet FETs with a gate length of 5 µm were experimentally produced. In this study, we used an ab initio quantum transport approach to simulate sub-5 nm gate-length double-gate monolayer (ML) selenene FETs. When considering negative-capacitance technology and underlap, we found that 3 nm gate-length p-type ML selenene FETs can meet the 2013 ITRS standards for high-performance applications along the armchair and zigzag directions in the 2028 horizon. Therefore, ML selenene has the potential to be a channel material that can scale Moore's law down to a gate length of 3 nm.

The device performance limit of in-plane monolayer VTe2/WTe2 heterojunction-based field-effect transistors.

To overcome the scaling restriction on silicon-based field-effect transistors (FETs), two-dimensional (2D) transition metal dichalcogenides (TMDs) have been strongly proposed as alternative materials. To explore the device performance limit of TMD-based FETs, in this work, the ab initio quantum transport approach is utilized to study the transport properties of monolayer VTe2/WTe2 heterojunction-based FETs possessing double gates (DGs) with a 5 nm gate length (Lg). Our theoretical simulations demonstrate that the DG-cold-source VTe2/WTe2 FETs with a 5 nm Lg and 2 or 3 nm proper underlap (UL) meet the basic requirements of the on-state current (Ion), power dissipation (PDP), and delay time (τ) for the 2028 needs of the International Technology Roadmap for Semiconductor (ITRS) 2013, which ensures their high-performance and low-power-dissipation device applications. Moreover, the DG-cold-source VTe2/WTe2-based FETs with a 3 nm Lg and 2 or 3 nm UL meet the high-performance requirements of Ion, τ, and PDP for the 2028 needs of ITRS 2013. Additionally, by further considering the negative capacitance technology in devices, the parameters τ, Ion, and PDP of the VTe2/WTe2-based FETs with a 1 nm Lg and 3 nm UL meet well with the 2028 needs for ITRS 2013 towards high-performance device applications. Our theoretical results uncover that the 2D DG-cold-source VTe2/WTe2 FETs can be used as a new kind of promising material candidate to drive the scaling of Moore's law down to 1 nm.

Spin pumping from antiferromagnetic insulator spin-orbit-proximitized by adjacent heavy metal: a first-principles Floquet-nonequilibrium Green function study

Motivated by the recent experiment (Vaidya et al 2020 Science 368 160) on spin pumping from sub-THz radiation-driven uniaxial antiferromagnetic insulator (AFI) MnF2 into heavy metal (HM) Pt hosting strong spin-orbit (SO) coupling, we compute and compare pumped spin currents in Cu/MnF2/Cu and Pt/MnF2/Cu heterostructures. Recent theories of spin pumping by AFI have relied on simplistic Hamiltonians (such as tight-binding) and the scattering approach to quantum transport yielding the so-called interfacial spin mixing conductance (SMC), but the concept of SMC ceases to be applicable when SO coupling is present directly at the interface. In contrast, we use a more general first-principles quantum transport approach which combines noncollinear density functional theory with Floquet-nonequilibrium Green’s functions in order to take into account: SO-proximitized AFI as a new type of quantum material, different from isolated AFI and brought about by AFI hybridization with adjacent HM layer; strong SO coupling at the interface; and evanescent wavefunctions penetrating from Pt or Cu into AFI layer to make its interfacial region conducting rather than insulating as in the isolated AFI. The DC component of pumped spin current vs. precession cone angle of the Néel vector l of AFI does not follow putative , except for very small angles for which we define an effective SMC from the prefactor and find that it doubles from MnF2/Cu to MnF2/Pt interface. In addition, the angular dependence differs for opposite directions of precession of the Néel vector, leading to twice as large SMC for the right-handed than for the left-handed chirality of the precession mode.

Can Carbon Nanotube Transistors Be Scaled Down to the Sub-5 nm Gate Length?

Single-walled carbon nanotubes (CNTs) have been considered as a promising semiconductor to construct transistors and integrated circuits in the future owing to their ultrathin channel thickness and ultrahigh injection velocity. Although a 5 nm gate-length CNT field-effect transistor (FET) has already been experimentally fabricated and demonstrates excellent device performance, the potential or constraint factors on performance have not been explored or revealed. Based on the benchmark of the device performance between the experimental and simulated 5 nm gate-length CNT FETs, we use the first-principles quantum transport approach to explore the performance limit of CNT FETs based on the gate-all-around (GAA) device geometry for the first time. It is found that the GAA CNT FETs can fulfill the ITRS 2028 high-performance target in the 2 nm gate-length node in terms of the on-state current, delay time, and power consumption. We also find that the energy-delay product of the CNT FETs is superior to those of the high-performance 2D materials and Si Fin FETs at the sub-5 nm gate length due to its unique electrical property. Though theoretically the gate length of CNT FETs can be potentially scaled to 2 nm, considering the tradeoff between the performance and power consumption, 5 nm is the ultimate scaled limit.

Impact of Orientation Misalignments on Black Phosphorus Ultrascaled Field-Effect Transistors

Two-dimensional materials with strong bandstructure anisotropy such as black phosphorus BP have been identified as attractive candidates for logic application due to their potential high carrier velocity and large density-of-states. However, perfectly aligning the source-to-drain axis with the desired crystal orientation remains an experimental challenge. In this paper, we use an advanced quantum transport approach from first-principle to shed light on the influence of orientation misalignments on the performance of BP-based field-effect transistors. Both $n$-and $p$-type configurations are investigated for six alignment angles, in the ballistic limit of transport and in the presence of electron-phonon and charged impurity scattering. It is found that up to deviations of $50^{\circ}$ from the optimal angle, the ON-state current only decreases by $30\%$. This behavior is explained by considering a single bandstructure parameter, the effective mass along transport direction.

Quantum transport simulations of a monolayer all-inorganic perovskite transistor

Recently, two-dimensional all-inorganic perovskite CsPbI3 has become a promising candidate for photodetectors, because of its low-cost, high thermal stability, and long diffusion lengths. To study the carrier transport behavior, we simulated transistors based on the monolayer form of CsPbI3 in the sub-10 nm regime by using ab initio quantum transport approaches. The sub-10 nm monolayer (ML) perovskite transistors show subthreshold swing down to 96 mV dec−1 and on-state current up to 1869 μA μm−1. The on-current of the ML perovskite transistor is even seven times of that of the ML MoS2 transistor with the same gate length of 9 nm, mainly due to the small effective mass of electrons in ML Cs2PbI4. Compared with the latest industrial standard (International Technology Roadmap for Semiconductors), the sub-10 nm ML perovskite transistors show 0.08–0.29 fJ μm−1 less power-delay product. Such small power-delay products might also originate from the small electrons’ effective mass and indicate the high potential of sub-10 nm ML perovskite transistors for the low-standby-power applications.

Proximity Spin–Orbit Torque on a Two-Dimensional Magnet within van der Waals Heterostructure: Current-Driven Antiferromagnet-to-Ferromagnet Reversible Nonequilibrium Phase Transition in Bilayer CrI3

The recently discovered two-dimensional magnetic insulator CrI3 is an intriguing case for basic research and spintronic applications since it is a ferromagnet in the bulk, but an antiferromagnet in bilayer form, with its magnetic ordering amenable to external manipulations. Using first-principles quantum transport approach, we predict that injecting unpolarized charge current parallel to the interface of bilayer-CrI3monolayer-TaSe2 van der Waals heterostructure will induce spin-orbit torque and thereby driven dynamics of magnetization on the first monolayer of CrI3 in direct contact with TaSe2. By combining calculated complex angular dependence of spin-orbit torque with the Landau-Lifshitz-Gilbert equation for classical dynamics of magnetization, we demonstrate that current pulses can switch the direction of magnetization on the first monolayer to become parallel to that of the second monolayer, thereby converting CrI3 from antiferromagnet to ferromagnet while not requiring any external magnetic field. We explain the mechanism of this reversible current-driven nonequilibrium phase transition by showing that first monolayer of CrI3 carries current due to evanescent wavefunctions injected by metallic transition metal dichalcogenide TaSe2, while concurrently acquiring strong spin-orbit coupling via such proximity effect, whereas the second monolayer of CrI3 remains insulating. The transition can be detected by passing vertical read current through the vdW heterostructure, encapsulated by bilayer of hexagonal boron nitride and sandwiched between graphite electrodes, where we find tunneling magnetoresistance of ∼240%.

Spin filtering with Mn-doped Ge-core/Si-shell nanowires.

Incorporating spin functionality into a semiconductor core–shell nanowire that offers immunity from the substrate effect is a highly desirable step for its application in next generation spintronics. Here, using first-principles density functional theory that does not make any assumptions of the electronic structure, we predict that a very small amount of Mn dopants in the core region of the wire can transform the Ge–Si core–shell semiconductor nanowire into a half-metallic ferromagnet that is stable at room temperature. The energy band structures reveal a semiconducting behavior for one spin direction while the metallic behavior for the other, indicating 100% spin polarization at the Fermi energy. No measurable shifts in energy levels in the vicinity of Fermi energy are found due to spin–orbit coupling, which suggests that the spin coherence length can be much higher in this material. To further assess the use of this material in a practical device setting, we have used a quantum transport approach to calculate the spin-filtering efficiency for a channel made out of a finite nanowire segment. Our calculations yield an efficiency more than 90%, which further confirms the excellent spin-selective properties of our newly tailored Mn-doped Ge-core/Si-shell nanowires.

Timescale separation solution of the Kadanoff-Baym equations for quantum transport in time-dependent fields

The interaction with time-dependent external fields, especially the interplay between time-dependent driving and quantum correlations, changes the familiar picture of electron transport through nanoscale systems. Although the exact solution of the problem of AC quantum transport of noninteracting electrons has been known for more than two decades, the treatment of correlated particles presents a significant theoretical challenge. In this paper, using the perturbative separation of fast electron tunnelling and slow driving time-scales, we developed a practical approach for time-dependent quantum transport with nonequilibrium Green's functions. The fast electronic dynamics is associated with relative time whilst the slow driving is related to the central time in the Green's functions. The ratio of characteristic electron tunneling time over the period of harmonic driving is used as a small parameter in the theory to obtain a convergent time-derivative expansions of the Green's functions. This enables the algebraic solution of the Kadanoff-Baym equations in Wigner space. Consequently, we produced analytical expressions for dynamical corrections to advanced, retarded, and lesser Green's functions, as well as an improved expression for AC electric current. The method developed is applicable to the general case of multi-channel electron transport through a correlated central region. The theory is applied to different transport scenarios: time-dependent transport through a driven single-resonant level is compared to exact results; and electron transport through a molecular junction described by the Holstein model with a time-oscillating voltage bias is also investigated.

Thermosize voltage induced in a ballistic graphene nanoribbon junction

A thermoelectric voltage is induced in a junction, constituted of two dissimilar materials under a temperature gradient. Similarly, a thermosize voltage is expected to be induced in a junction made by the same material but having different sizes, so-called thermosize junction. This is a consequence of dissimilarity in Seebeck coefficients due to differences in classical and/or quantum size effects in the same materials with different sizes. The studies on thermosize effects in the literature are mainly based on semiclassical models under relaxation time approximation or even simpler local equilibrium ones where only very general ideas and results have been discussed without considering quantum transport approaches and specific materials. To make more realistic predictions for a possible experimental verification, here we consider ballistic thermosize junctions made by narrow and wide (n−w) pristine graphene nanoribbons with perfect armchair edges and calculate the electronic contribution to the thermosize voltage, at room temperature, by using the Landauer formalism. The results show that the maximum thermosize voltage can be achieved for semiconducting nanoribbons and it is about an order of magnitude larger than that of metallic nanoribbons. In the semiconducting case, the thermosize voltage forms a characteristic plateau for a finite range of gating conditions. We demonstrate, through numerical calculations, that the induced thermosize voltage per temperature difference can be in the scale of mV/K, which is high enough for experimental measurements. Owing to their high and persistent thermosize voltage values, graphene nanoribbons are expected to be good candidates for device applications of thermosize effects.

Quantum transport simulation of hot carrier photocurrent generation in quantum well solar cells

Hot carrier photocurrent generation in a selectively contacted semiconductor quantum well is simulated using a quantum transport approach including the effects of electron–photon, electron–phonon, and electron–electron interaction. Consideration of electron–electron scattering on equal footing with photogeneration and phonon-mediated carrier relaxation is achieved via the implementation of a GW self-energy in the non-equilibrium Green’s function formalism. Spectral resolution of carrier density, scattering rates and current flow reveals the microscopic mechanism responsible for hot carrier generation and extraction in quantum wells. The existence of a hot carrier population in the system subject to carrier–carrier scattering is verified via evaluation of luminescence spectra as obtained consistently within the same formalism. This development thus represents a major advancement towards a comprehensive microscopic theory of hot carrier solar cell operation in nanostructure device architectures.

Chiral vortical effect in Wigner function approach

It is more subtle to obtain the chiral vortical effect (CVE) than chiral magnetic effect (CME) in quantum transport approach. To investigate the subtlty of the CVE we present two different derivation in the Wigner function approach. The first one is based on the method in our previous work \cite{Gao:2012ix} in which the CVE was derived under static-equilibrium conditions without details. We provide a detailed derivation using a more transparent and powerful method, which can be easily generalized to higher order calculation. In this derivation of the CVE current, there is an explicit Lorentz covariance. The second derivation is based on a more general chiral kinetic theory in a semi-classical expansion of the Wigner function without assuming static-equilibrium conditions \cite{Gao:2018wmr}. In this derivation, there is a freedom to choose a reference frame for the CVE current, so the explicit Lorentz covariance seems to be lost. Howerver, under static-equilibrium conditions, we show that the CVE current in this derivation can be decomposed into two parts, identified as the normal and magnetization current. Each part depends on the reference frame, but the sum of two parts does give the total CVE current which is independent of the reference frame. In the comoving frame of the fluid, it can be shown that the normal and magnetization current give one-third and two-thirds of the total CVE current respectively. This gives a natural solution to the 'one-third' puzzle in the CVE current in three-dimensional version of the chiral kinetic theory in the literature.

MAPbI3 and FAPbI3 perovskites as solar cells: Case study on structural, electrical and optical properties

Abstract Recently, hybrid organic-inorganic perovskite (HOIP) solar cells with AMX3-perovskite-based photovoltaics have opened up a new paradigm in solar cell fabrication. Among numerous studies on these novel materials, there are limited researches that compare theoretical and experimental results simultaneously. Here, we have investigated the most feasible structures – MAPbI3 and FAPbI3 – utilized as efficient active layers in HOIP solar cells. To this end, the proposed structures were evaluated experimentally and theoretically through dark I-V characterization and quantum-transport approach, respectively; which have been rarely discussed in previous reports. While trap density and ideality factor are determined through dark I-V characterization, geometrical and electrical properties are studied via first-principle density-functional theory. Moreover, quantum transport and I-V characteristics have been calculated through non-equilibrium Green’s function and its results are in good agreement with the experimental results. Based on our experimental and theoretical studies of FAPbI3 and MAPbI3, FAPbI3 is an appropriate candidate to be used as an active layer in solar cell optoelectronic device fabrications.

Quantum Hall effect in graphene with interface-induced spin-orbit coupling

We consider an effective model for graphene with interface-induced spin-orbit coupling and calculate the quantum Hall effect in the low-energy limit. We perform a systematic analysis of the contribution of the different terms of the effective Hamiltonian to the quantum Hall effect (QHE). By analysing the spin-splitting of the quantum Hall states as a function of magnetic field and gate-voltage, we obtain different scaling laws that can be used to characterise the spin-orbit coupling in experiments. Furthermore, we employ a real-space quantum transport approach to calculate the quantum Hall conductivity and investigate the robustness of the QHE to disorder introduced by hydrogen impurities. For that purpose, we combine first-principles calculations and a genetic algorithm strategy to obtain a graphene-only Hamiltonian that models the impurity.

Electronic properties of lithiated SnO-based anode materials

In this paper, we use an ab-initio quantum transport approach to study the electron current flowing through lithiated SnO anodes for potential applications in Li-ion batteries. By investigating a set of lithiated structures with varying lithium concentrations, it is revealed that Lix SnO can be a good conductor, with values comparable to bulk β-Sn and Li. A deeper insight into the current distribution indicates that electrons preferably follow specific trajectories, which offer superior conducting properties than others. These channels have been identified and it is shown here how they can enhance or deteriorate the current flow in lithiated anode materials.

Unlocking the Origin of Superior Performance of a Si-Ge Core-Shell Nanowire Quantum Dot Field Effect Transistor.

The sustained advancement in semiconducting core-shell nanowire technology has unlocked a tantalizing route for making next generation field effect transistor (FET). Understanding how to control carrier mobility of these nanowire channels by applying a gate field is the key to developing a high performance FET. Herein, we have identified the switching mechanism responsible for the superior performance of a Si-Ge core-shell nanowire quantum dot FET over its homogeneous Si counterpart. A quantum transport approach is used to investigate the gate-field modulated switching behavior in electronic current for ultranarrow Si and Si-Ge core-shell nanowire quantum dot FETs. Our calculations reveal that for the ON state, the gate-field induced transverse localization of the wave function restricts the carrier transport to the outer (shell) layer with the pz orbitals providing the pathway for tunneling of electrons in the channels. The higher ON state current in the Si-Ge core-shell nanowire FET is attributed to the pz orbitals that are distributed over the entire channel; in the case of Si nanowire, the participating pz orbital is restricted to a few Si atoms in the channel resulting in a smaller tunneling current. Within the gate bias range considered here, the transconductance is found to be substantially higher in the case of a Si-Ge core-shell nanowire FET than in a Si nanowire FET, which suggests a much higher mobility in the Si-Ge nanowire device.

High-Current Tunneling FETs With (110) Orientation and a Channel Heterojunction

We propose InAs/GaSb ultrathin-body tunneling field-effect transistors (TFETs) using confinement in the ( $1\bar {1}0$ ) plane and transport in the [110] direction to increase the tunneling probability by reducing the tunnel barrier energy and hole effective mass. To reduce the OFF-state leakage current, we add an InAs/In1– n Al n As1– n Sb n heterojunction to the channel, which increases the valence band barrier. The heterojunction also increases the tunneling probability and ON-current by reducing the tunneling distance through the p-n junction and introducing a resonant state. A fully atomistic non-equilibrium Green function quantum transport approach in NEMO5 is used to explore the design space. While choosing $10^{-3}$ A/m OFF-current ( $I_{\mathrm{\scriptscriptstyle OFF}}$ ) and a 0.3 V power supply, we simulate 270 A/m ON-current ( $I_{\mathrm{\scriptscriptstyle ON}}$ ) for a 30-nm gate length and 170 A/m for a 15-nm gate length $(L_{g})$ , while a conventional 15-nm $L_{g_{_{_{}}}}$ GaSb/InAs TFET under (001) confinement shows only 24 A/m $I_{\mathrm{\scriptscriptstyle ON}}$ .

Influence of anharmonic phonon decay on self-heating in Si nanowire transistors

Anharmonic phonon-phonon scattering is incorporated into an electro-thermal quantum transport approach based on the nonequilibrium Green's function formalism. Electron-phonon and phonon-phonon interactions are taken into account through scattering self-energies solved in the self-consistent Born approximation. While studying self-heating effects in ultra-scaled Si nanowire transistors, it is found that the phonon decay process softens the artificial accumulation of high energy phonons caused by electron relaxations close to the drain region. This leads to an increase of the device current in the ON-state and a reduction of the effective lattice temperature.

Giant amplification of tunnel magnetoresistance in a molecular junction: Molecular spin-valve transistor

Amplification of tunnel magnetoresistance by gate field in a molecular junction is the most important requirement for the development of a molecular spin valve transistor. Herein, we predict a giant amplification of tunnel magnetoresistance in a single molecular spin valve junction, which consists of Ru-bis-terpyridine molecule as a spacer between two ferromagnetic nickel contacts. Based on the first-principles quantum transport approach, we show that a modest change in the gate field that is experimentally accessible can lead to a substantial amplification (320%) of tunnel magnetoresistance. The origin of such large amplification is attributed to the spin dependent modification of orbitals at the molecule-lead interface and the resultant Stark effect induced shift in channel position with respect to the Fermi energy.