Floquet non-equilibrium Green's function and Floquet quantum master equation for electronic transport: The role of electron-electron interactions and spin current with circular light.

The non-equilibrium Green's function (NEGF) and quantum master equation (QME) are two main classes of approaches for electronic transport. We discuss various Floquet variances of these formalisms for transport properties of a quantum dot driven via interaction with an external periodic field. We first derived two versions of the Floquet NEGF. We also explore an ansatz of the Floquet NEGF formalism for the interacting systems. In addition, we derived two versions of Floquet QME in the weak interaction regime. With each method, we elaborate on the evaluation of the expectation values of the number and current operators. We examined these methods for transport through a two-level system that is subject to periodic driving. The numerical results of all four methods show good agreement for non-interacting systems in the weak regime. Furthermore, we have observed that circular light can introduce spin current. We expect these Floquet quantum transport methods to be useful in studying molecular junctions exposed to light.

Nonadiabatic Dynamics near Metal Surfaces with Periodic Drivings: A Generalized Surface Hopping in Floquet Representation.

With light-matter interaction extending into the strong regime, as well as rapid development of laser technology, systems subjecting to a time-periodic perturbation have attracted broad attention. Floquet theorem and Floquet time-independent Hamiltonian are powerful theoretical frameworks to investigate the systems subjected to time-periodic drivings. In this study, we extend the previous generalized surface hopping (SH) algorithm near a metal surface (J. Chem. Theory Comput. 2017, 13, 6, 2430-2439) to the Floquet space, and hence, we develop a generalized Floquet representation-based SH (FR-SH) algorithm. Here, we consider an open quantum system with fast drivings. We expect that the present algorithm will be useful for understanding the chemical processes of molecules under time-periodic driving near the metal surface.

The cell-centered Finite-Volume self-consistent approach for heterostructures: 1D electron gas at the Si-SiO2interface.

Achieving self-consistent convergence with the conventional effective-mass approach at ultra-low temperatures (below 4.2 K) is a challenging task, which mostly lies in the discontinuities in material properties (e.g. effective-mass, electron affinity, dielectric constant). In this article, we develop a novel self-consistent approach based on cell-centered finite-volume discretization of the Sturm-Liouville form of the effective-mass Schrödinger equation and generalized Poisson's equation (FV-SP). We apply this approach to simulate the one-dimensional electron gas formed at the Si-SiO2interface via a top gate. We find excellent self-consistent convergence from high to extremely low (as low as 50 mK) temperatures. We further examine the solidity of FV-SP method by changing external variables such as the electrochemical potential and the accumulative top gate voltage. Our approach allows for counting electron-electron interactions. Our results demonstrate that FV-SP approach is a powerful tool to solve effective-mass Hamiltonians.

Flux Tunable Superconducting Quantum Circuit Based on Weyl Semimetal MoTe2.

Weyl semimetals have drawn considerable attention for their exotic topological properties in many research fields. When in combination with s-wave superconductors, the supercurrent can be carried by their topological surface channels, forming junctions mimicking the behavior of Majorana bound states. Here, we present a transmon-like superconducting quantum intereference device (SQUID) consisting of lateral junctions made of Weyl semimetal Td-MoTe2 and superconducting leads of niobium nitride (NbN). The SQUID is coupled to a readout cavity made of molybdenum rhenium (MoRe), whose response at high power reveals the existence of the constituting Josephson junctions (JJs). The loop geometry of the circuit allows the resonant frequency of the readout cavity to be tuned by the magnetic flux. We demonstrate a JJ made of MoTe2 and a flux-tunable transmon-like circuit based on Weyl semimetals. Our study provides a platform to utilize topological materials in SQUID-based quantum circuits for potential applications in quantum information processing.

Transport characteristics of multi-terminal pristine and defective phosphorene systems.

Atomic vacancies and nanopores act as local scattering centers and modify the transport properties of charge carriers in phosphorene nanoribbons (PNRs). We investigate the influence of such atomic defects on the electronic transport of multi-terminal PNR. We use the non-equilibrium Green's function approach within the tight-binding framework to calculate the transmission coefficient and the conductance. Terminals induce band mixing resulting in oscillations in the conductance. In the presence of atomic vacancies and nanopores the conductance between non-axial terminals exhibit constructive scattering, which is in contrast to mono-axial two-terminal systems where the conductance exhibits destructive scattering. This can be understood from the spatial local density of states of the transport modes in the system. Our results provide fundamental insights into the electronic transport in PNR-based multi-terminal systems and into the ability of atomic defects and nanopores through tuning the transport properties.

Coherent transport in Y-junction graphene waveguide.

We performed a series of theoretical transport studies on Y-branch electron waveguides which are embedded in mid-size armchair graphene nanoribbons. Non-equilibrium Green's function with different approximations of tight-binding Hamiltonian has been employed. Using the first nearest hopping approximation, we observed very pronounced conductance quantization, the structure of which depends on geometrical design and shows a spacing of 4e 2/h, indicating the existence of valley degree of freedom. Moreover, by incorporating the third nearest approximation, we observed seminal plateaus deviated from multiples of 4e 2/h conductance, suggesting the lift of valley degeneracy. Finally, Quasi-one dimensional band structure calculations have been performed to study the availability of energy channels and the role of the major geometrical parameters on the transport.

Perfectly conducting graphene electronic waveguide with curved channels.

We theoretically investigate the electronic transport properties of curved graphene waveguides by employing non-equilibrium Green's function techniques. We systematically study the dependence of the confined waveguide modes on the potential difference, the width of waveguide and side barrier. Through two-terminal electronic transport calculations, we show that the conductance of confined waveguide modes is rather robust against the bending degree of waveguide, in consistence with the band insensitivity to the side barrier. This finding of the perfectly conducting channels strongly suggests the possibility of applying the graphene waveguide in the design of low-power nanoelectronics.

Electrotunable artificial molecules based on van der Waals heterostructures.

Quantum confinement has made it possible to detect and manipulate single-electron charge and spin states. The recent focus on two-dimensional (2D) materials has attracted significant interests on possible applications to quantum devices, including detecting and manipulating either single-electron charging behavior or spin and valley degrees of freedom. However, the most popular model systems, consisting of tunable double-quantum-dot molecules, are still extremely difficult to realize in these materials. We show that an artificial molecule can be reversibly formed in atomically thin MoS2 sandwiched in hexagonal boron nitride, with each artificial atom controlled separately by electrostatic gating. The extracted values for coupling energies at different regimes indicate a single-electron transport behavior, with the coupling strength between the quantum dots tuned monotonically. Moreover, in the low-density regime, we observe a decrease of the conductance with magnetic field, suggesting the observation of Coulomb blockade weak anti-localization. Our experiments demonstrate for the first time the realization of an artificial quantum-dot molecule in a gated MoS2 van der Waals heterostructure, which could be used to investigate spin-valley physics. The compatibility with large-scale production, gate controllability, electron-hole bipolarity, and new quantum degrees of freedom in the family of 2D materials opens new possibilities for quantum electronics and its applications.

A gate defined quantum dot on the two-dimensional transition metal dichalcogenide semiconductor WSe2.

Two-dimensional layered materials, such as transition metal dichalcogenides (TMDCs), are promising materials for future electronics owing to their unique electronic properties. With the presence of a band gap, atomically thin gate defined quantum dots (QDs) can be achieved on TMDCs. Herein, standard semiconductor fabrication techniques are used to demonstrate quantum confined structures on WSe2 with tunnel barriers defined by electric fields, therefore eliminating the edge states induced by etching steps, which commonly appear in gapless graphene QDs. Over 40 consecutive Coulomb diamonds with a charging energy of approximately 2 meV were observed, showing the formation of a QD, which is consistent with the simulations. The size of the QD could be tuned over a factor of 2 by changing the voltages applied to the top gates. These results shed light on a way to obtain smaller quantum dots on TMDCs with the same top gate geometry compared to traditional GaAs/AlGaAs heterostructures with further research.