Quantum Transport Research Articles

An elemental ferroelectric topological insulator in ψ-bismuthene.

A ferroelectric quantum spin Hall insulator (FEQSHI) exhibits coexisting ferroelectricity and time-reversal symmetry protected edge states, holding exciting prospects for inviting both scientific and application advances, particularly in two-dimensional systems. However, FEQSHI candidates that consist of only one constituent element are rarely reported. Here, we show that ψ-bismuthene, an allotrope of bilayer Bi (110), is a concrete example of a two-dimensional elemental FEQSHI. It is demonstrated that ψ-bismuthene possesses measurable ferroelectric polarization and nontrivial band gap with moderate switching barrier, making it highly suitable for the detection and observation of ferroelectric topologically insulating states. Additionally, the auxetic behavior, quantum transport properties and ferroelectric controllable persistent spin helix in ψ-bismuthene are also discussed. These findings make ψ-bismuthene promising for both fundamental physics and technological innovations.

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.

Electrochemical rewiring through quantum conductance effects in single metallic memristive nanowires.

Memristive devices have been demonstrated to exhibit quantum conductance effects at room temperature. In these devices, a detailed understanding of the relationship between electrochemical processes and ionic dynamic underlying the formation of atomic-sized conductive filaments and corresponding electronic transport properties in the quantum regime still represents a challenge. In this work, we report on quantum conductance effects in single memristive Ag nanowires (NWs) through a combined experimental and simulation approach that combines advanced classical molecular dynamics (MD) algorithms and quantum transport simulations (DFT). This approach provides new insights on quantum conductance effects in memristive devices by unravelling the intrinsic relationship between electronic transport and atomic dynamic reconfiguration of the nanofilment, by shedding light on deviations from integer multiples of the fundamental quantum of conductance depending on peculiar dynamic trajectories of nanofilament reconfiguration and on conductance fluctuations relying on atomic rearrangement due to thermal fluctuations.

Decoupling of Majorana bound states in T-shaped double-quantum-dot structure with ferromagnetic leads

The significant potential applications of Majorana bound state (MBS) in topological quantum computing manifest the importance and necessity of relevant in-depth research. To understand the physical properties of MBS, the most practical approach is to integrate it to a mesoscopic circuit and then investigate its quantum transport behaviors. In this work, we investigate the transport properties in the systems with MBS, and provide theoretical support for its further understanding and detection, by utilizing the nonequilibrium Green’s function method and scattering matrix theory. Specifically, we investigate theoretically the transport properties in a T-shaped double-quantum dot structure, by considering MBS to be coupled to the dot in the main channel, which shows that in the linear transmission region, when the level of side-coupled dot is tuned to the Fermi energy level, the contribution of MBS to the conductance is eliminated under weak and strong Coulomb interaction. The side-coupled dot is far away from the Fermi energy level, leading to different results. When Majorana zero mode is added, the linear conductance is independent of the level of the side-coupled quantum dot, and the conductance plateau appears. However, with coupling between the MBSs, the linear conductance is the same as that without coupling between the MBSs. The decoupling phenomenon of the MBS remains strong. Therefore, the signature of the MBS can be eliminated by adjusting the level of the side-coupled quantum dot or the inter-MBS coupling. When ferromagnetic leads are introduced, the appearance or disappearance of the conductance plateau is clearly dependent on the difference between the magnetic field direction and the lead polarization direction in the system, whereas the decoupling behavior of the MBS is still existent. This work contributes to further explaining the decoupling phenomenon of MBSs in a T-shaped double-quantum-dot system, and presents a theoretical approach to more in-depth understanding and detection of the MBS.

Semi-Empirical DFT Based Investigation of Electronic and Quantum Transport Properties of Novel GS-AGNR (N) FET

Semi-Empirical DFT Based Investigation of Electronic and Quantum Transport Properties of Novel GS-AGNR (N) FET

First-principles studies on the electronic and contact properties of monolayer Ga2STe-metal contacts.

Monolayer (ML) Janus III-VI compounds have attracted the use of multiple competitive platforms for future-generation functional electronics, including non-volatile memories, field effect transistors, and sensors. In this work, the electronic and interfacial properties of ML Ga2STe-metal (Au, Ag, Cu, and Al) contacts are systematically investigated using first-principles calculations combined with the non-equilibrium Green's function method. The ML Ga2STe-Au/Ag/Al contacts exhibit weak electronic orbital hybridization at the interface, while the ML Ga2STe-Cu contact exhibits strong electronic orbital hybridization. The Te surface is more conducive to electron injection than the S surface in ML Ga2STe-metal contact. Quantum transport calculations revealed that when the Te side of the ML Ga2STe is in contact with Au, Ag and Cu electrodes, p-type Schottky contacts are formed. When in contact with the Al electrode, an n-type Schottky contact is formed with an electron SBH of 0.079 eV. When the S side of ML Ga2STe is in contact with Au and Al electrodes, p-type Schottky contacts are formed, and when it is in contact with Ag and Cu electrodes, n-type Schottky contacts are formed. Our study will guide the selection of appropriate metal electrodes for constructing ML Ga2STe devices.

Non-uniform magnetic fields for single-electron control.

Controlling single-electron states becomes increasingly important due to the wide-ranging advances in electron quantum optics. Single-electron control enables coherent manipulation of individual electrons and the ability to exploit the wave nature of electrons, which offers various opportunities for quantum information processing, sensing, and metrology. Here we explore non-uniform magnetic fields, which offer unique mechanisms for single-electron control. Considering the modeling perspective, conventional electron quantum transport theories are commonly based on gauge-dependent electromagnetic potentials. A direct formulation in terms of intuitive electromagnetic fields is thus not possible. In an effort to rectify this, a gauge-invariant formulation of the Wigner equation for general electromagnetic fields has been proposed [M. Nedjalkov et al., Phys. Rev. B, 2019, 99, 014423]. However, the complexity of this equation requires the derivation of a more convenient formulation for linear electromagnetic fields [M. Nedjalkov et al., Phys. Rev. A, 2022, 106, 052213]. This formulation directly includes the classical formulation of the Lorentz force and higher-order terms, depending on the magnetic field gradient, that are negligible for small variations of the magnetic field. In this work, we generalize this equation in order to include a general, non-uniform electric field and a linear, non-uniform magnetic field. The thus obtained formulation has been applied to investigate the capabilities of a linear, non-uniform magnetic field to control single-electron states in terms of trajectory, interference patterns, and dispersion. This has led to the exploration of a new type of transport inside electronic waveguides based on snake trajectories and the possibility of splitting wavepackets to realize edge states.

Anomalous Hall effect in Nd-doped Bi1.1Sb0.9STe2 topological insulator single crystals.

Topological insulators are emerging materials with insulating bulk and symmetry protected nontrivial surface states. One of the most fascinating transport behaviors in a topological insulator is the quantum anomalous Hall effect, which has been observed in magnetic-topological-insulator-based devices. In this work, we report successful doping of rare-earth element Nd into Bi1.1Sb0.9STe2 bulk-insulating topological insulator single crystals, in which the Nd moments are ferromagnetically ordered at ∼100 K. Benefiting from the in-bulk-gap Fermi level, electronic transport behaviors dominated by the topological surface states are observed in the ferromagnetic region. At low temperatures, strong Shubnikov-de Haas oscillations with a nontrivial Berry phase are observed. The topological insulator with long range magnetic ordering in Nd-doped Bi1.1Sb0.9STe2 single crystals provides a good platform for quantum transport studies and spintronic applications.

Tunable ohmic van der Waals-type contacts in monolayer C3N field-effect transistors.

Monolayer (ML) C3N, a novel two-dimensional flat crystalline material with a suitable bandgap and excellent carrier mobility, is a prospective channel material candidate for next-generation field-effect transistors (FETs). The contact properties of ML C3N-metal interfaces based on FETs have been comprehensively investigated with metal electrodes (graphene, Ti2C(OH/F)2, Zr2C(OH/F)2, Au, Ni, Pd, and Pt) by employing ab initio electronic structure calculations and quantum transport simulations. The contact properties of ML C3N are isotropic along the armchair and zigzag directions except for the case of Au. ML C3N establishes vertical van der Waals-type ohmic contacts with all the calculated metals except for Zr2CF2. The ML C3N-graphene, -Zr2CF2, -Ti2CF2, -Pt, -Pd, and -Ni interfaces form p-type lateral ohmic contacts, while the ML C3N-Ti2C(OH)2 and -Zr2C(OH)2 interfaces form n-type lateral ohmic contacts. The ohmic contact polarity can be regulated by changing the functional groups of the 2D MXene electrodes. These results provide theoretical insights into the characteristics of ML C3N-metal interfaces, which are important for choosing suitable electrodes and the design of ML C3N devices.

Quantum interference features and thermoelectric properties of macrocyclic-single molecules: theoretical and modelling investigation.

The quantum interference effect on the thermoelectric properties of cycloparaphenylacetylene-based molecular junctions was investigated theoretically using a combination of density functional theory (DFT) methods, a tight binding (Hückel) model (TBHM) and quantum transport theory (QTT). Manipulating the unique conjugation function of these molecules not only creates a quantum interference (QI) but it is also a robust strategy for improving the thermoelectric properties of these molecules. QI controls the transport behaviour and decreases the electrical conductance (G) from 0.14 × 10-7 to 0.67 × 10-11 S, as well as enhancing the Seebeck coefficient (S) from 14.4 to 294 μV K-1, and promoting the electronic figure of merit (Z el T) from 0.008 to 1.8, making these molecules promising candidates for thermoelectric applications.

Tailoring quantum transport efficiency in molecular junctions via doping of graphene electrodes

The efficiency of charge transport across a well-ordered molecular array is influenced not only by the molecular structure but also by the state of the electrode.

Theoretical and modelling investigation of pendant groups effect on quantum interference for single-molecule junctions.

Quantum interference (QI) is one of the most important phenomena that affects the charge transport through single molecules. The effect of a constructive and destructive quantum interference on electronic, thermoelectric and spectroscopic properties of oligo(phenyleneethynylene) based-molecular junctions has been investigated using a combination of density functional theory (DFT) methods, tight binding (Hückel) modelling (TBHM) and quantum transport theory (QTT). Molecules with carbonyl, diphenyl, ethane and ethynylferrocene substituents show a destructive quantum interference (DQI), which enhances thermoelectric properties of these molecules making them promising materials for thermoelectric applications.

Self-formed asymmetric Schottky contacts between graphene and WSiGeN4.

In this paper, the electronic properties and transport characteristics of WSiGeN4/graphene heterostructures were explored by combining the quantum transport method with first-principle calculations. The band structures indicate that the heterostructures can form either p-type or n-type Schottky contacts, depending on the stacking mode. Due to the self-formed asymmetric Schottky contacts, we design an asymmetric van der Waals (vdW) metal-semiconductor-metal (MSM) structure, which exhibits a pronounced asymmetric current-voltage (I-V) curve. The corresponding physical mechanisms are attributed to carrier transport mechanisms, which are primarily governed by thermionic excitation at positive bias voltages and tunneling effects at negative bias voltages. Our study offers a viable strategy for integrating asymmetric Schottky barriers into MSM configurations, laying the groundwork for a wider range of applications in a range of Janus two-dimensional semiconductors.

Correction: Tailoring quantum transport efficiency in molecular junctions via doping of graphene electrodes

Correction for ‘Tailoring quantum transport efficiency in molecular junctions via doping of graphene electrodes’ by Xintai Wang et al., J. Mater. Chem. C, 2024, 12, 5157–5165, https://doi.org/10.1039/D3TC04761J.

Tuning magnetoresistance of chromium chloride tunnel junction through the interface and multi-field effect

<sec>Magnetic tunnel junctions (MTJs) serve as essential platforms for investigating spin transport properties, magnetic phase transitions, and anisotropy in magnetic materials. Recently two-dimensional van der Waals antiferromagnetic insulators like chromium chloride (CrCl<sub>3</sub>) or chromium iodide (CrI<sub>3</sub>) have been used to develop spin-filtering magnetic tunnel junctions (sf-MTJs), improving the device performance for material property exploration and spintronic applications. However, it is crucial to recognize that the spin-filtering effect is not the sole determining factor of tunneling magnetoresistance (TMR) in these junctions; the interface magnetic exchange interactions and adjustable electrode density of states (DOS) fluctuations, response to applied electric or magnetic fields, can also influence the tunneling current.</sec><sec>In this study, we fabricate MTJ devices by using mechanically-exfoliated few-layer CrCl<sub>3</sub> as the tunnel barrier and few-layer graphene (FLG) as electrodes through dry transfer technique. Conducting low-temperature quantum transport measurements, we observe unconventional TMR behaviors, including bias-voltage-dependent TMR, oscillatory tunneling current under high magnetic fields, and tunable tunneling current via gate voltage.</sec><sec>A qualitative model of elastic tunneling current is employed to analyze the spin and band characteristics of the MTJ device. The observed bias-voltage-dependent TMR is attributed to the changes in the tunneling mechanism due to magnetic proximity effect, which induces magnetization in the FLG electrode near the FLG/CrCl<sub>3</sub> interface. The antiparallel alignment of polarized spin to CrCl<sub>3</sub>’s magnetization results in injected charge carriers facing a higher tunnel barrier, leading to negative TMR at lower bias voltages. As the bias voltage increases, the magnetic proximity effect lessens, and the device reverts to its conventional spin-filtering functionality. The oscillatory tunneling current is explained by the graphene electrode’s quantum oscillatory density of states behavior under vertical magnetic fields, which can be controlled by the applied gate voltage.</sec><sec>This study contributes to the understanding of previously unexplored TMR phenomena in two-dimensional MTJs, deepening our insights into carrier transport properties in these heterostructures and broadening avenues for investigating the physical properties of two-dimensional magnetic materials and their spintronic applications.</sec>

Dopant-mediated carrier tunneling in short-channel two-dimensional transistors

Electronic effects of dopant atoms in short-channel 2D transistors have been unraveled by quantum transport simulation, featuring channel length-dependent functionalities of assisted tunneling and charge scattering.

Tailoring giant quantum transport anisotropy in nanoporous graphenes under electrostatic disorder.

During the last 15 years bottom-up on-surface synthesis has been demonstrated as an efficient way to synthesize carbon nanostructures with atomic precision, opening the door to unprecedented electronic control at the nanoscale. Nanoporous graphenes (NPGs) fabricated as two-dimensional arrays of graphene nanoribbons (GNRs) represent one of the key recent breakthroughs in the field. NPGs interestingly display in-plane transport anisotropy of charge carriers, and such anisotropy was shown to be tunable by modulating quantum interference. Herein, using large-scale quantum transport simulations, we show that electrical anisotropy in NPGs is not only resilient to disorder but can further be massively enhanced by its presence. This outcome paves the way to systematic engineering of quantum transport in NPGs as a novel concept for efficient quantum devices and architectures.

A self-power photodetector based on Janus SnSSe–ZrSSe lateral heterojunction: A theoretical study

The photogalvanic effect (PGE) is attractive for self-powered photodetectors. We study the PGE of lateral Janus SnSSe–ZrSSe photodetectors using ab initio quantum transport simulations. Under the illumination of linearly polarized light, a globally enhanced PGE is found for the lateral SnSSe–ZrSSe photodetector compared to the ML SnSSe and ZrSSe photodetectors. The lateral SnSSe–ZrSSe photodetector exhibits better performance along the armchair direction than its counterpart along the zigzag direction, where a maximum PGE photocurrent of 34 a02/photon at Eph = 5.0 eV and a high extinction ratio of 194 at Eph = 6.0 eV are acquired. Our study suggests that lateral SnSSe–ZrSSe is a promising candidate for ultraviolet photodetectors.

Plunger gate effects on magneto transport in double-top gate spin-orbit devices

A propagation matrix method is used to investigate the quantum conductance of an n-type double-top gate device under a strong Rashba-Zeeman coupling interaction. The effects of a plunger gate potential and the total top gate length on the magneto conduction properties are investigated. Transcendental equations and analytical formulas are derived to accurately predict the resonance state and hole-like bound state structures. Furthermore, the effect of the distance of the two top gates from the plunger gate is examined for both symmetric and asymmetric structures. The analytical technique employed in this study provides an accurate and reliable approach for calculating the conductance of the quantum transport and is therefore beneficial for the design of n-type semiconductor devices.

Ohmic contact in two-dimensional WS2/Hf2CX2 (X = F/OH) and WS2/graphene/Hf2C heterojunctions

Low-resistance Ohmic contacts are the key to improving the performance of electronic devices. By performing ab initio electronic calculations and quantum transport simulations, we systematically investigate the contact types of the original WS2/Hf2C, the functionalized WS2/Hf2CX2 (X = F/OH), and the graphene-doped WS2/graphene/Hf2C heterojunctions. The obtained results suggest that the strong interfacial coupling occurs in the WS2/Hf2C system, leading to the metallization of the WS2 layer. Functionalization of the Hf2C layer can significantly weaken the interlayer interactions. Thus, the semiconductor characteristics of the WS2 layer can be maintained in the WS2/Hf2CX2 (X = F/OH) and WS2/graphene/Hf2C heterojunctions. Stable Ohmic contacts are formed in these heterojunctions. The heights of the vertical electron Schottky barrier are −0.13 eV, −0.43 eV, and −0.12 eV for WS2/Hf2CF2, WS2/Hf2C(OH)2, and WS2/graphene/Hf2C, respectively. Based on these heterojunctions, we construct a two-probe field-effect transistor model and explore its quantum transport properties. In the lateral direction, all systems form n-type Schottky contacts. This investigation provides a basis for the selection of electrode materials based on WS2 devices.