相关论文: Electronic structures, charge transfer and charge …

We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…

Mesoscopic irregularly ordered and even amorphous self-assembled electronic structures were recently reported in two-dimensional metallic dichalcogenides (TMDs), created and manipulated with short light pulses or by charge injection. Apart…

One-dimensional (1D) moir\'e superlattices provide a new route to engineering reduced-dimensional electronic states in van der Waals materials, yet their electronic structure and microscopic origin remain largely unexplored. Here, we…

We have examined the electronic structure evolution in transition metal dichalcogenides MX$_2$, where M=Mo,W and X=S,Se and Te. These are generally referred to as van der Waals heterostructures on the one hand, yet one has band gap changes…

In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the…

Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…

The quantum spin Hall effect has been predicted in twisted homobilayer transition metal dichalcogenides (TMDs) owing to the layer-pseudospin magnetic field. Recently, experimental observations have also confirmed such topological states of…

Moir\'e superlattices are generally assumed to act only at the interface where lattice mismatch or twist occurs. Here, we study charge transport in large-angle helical twisted trilayer graphene, where interlayer tunneling is strongly…

We report that an external electric field applied normal to bilayers of transition-metal dichalcogenides TX2, M = Mo, W, X = S, Se, creates significant spin-orbit splittings and reduces the electronic band gap linearly with the field…

The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…

Artificially twisted heterostructures of semiconducting transition metal dichalcogenides (TMDs) offer unprecedented control over their electronic and optical properties via the spatial modulation of interlayer interactions and structural…

Using a realistic band structure for twisted WSe$_2 $ materials, we develop a theory for the interaction-driven correlated insulators to conducting metals transitions through the tuning of the filling factor around commensurate fractional…

Controlling and understanding electron correlations in quantum matter is one of the most challenging tasks in materials engineering. In the past years a plethora of new puzzling correlated states have been found by carefully stacking and…

Transition metal monochalcogenides comprise a class of two-dimensional materials with electronic band gaps that are highly sensitive to material thickness and chemical composition. Here, we explore the tunability of the electronic…

We study the transport properties of a monolayer transition metal dichalcogenide (TMDC) ribbon subject to a time periodic circularly polarized laser field. First, we calculate the quasienergy spectrum within the framework of the Floquet…

We present a theoretical investigation of the voltage-driven metal insulator transition based on solving coupled Boltzmann and Hartree-Fock equations to determine the insulating gap and the electron distribution in a model system -- a one…

Coupling together distinct correlated and topologically non-trivial electronic phases of matter can potentially induce novel electronic orders and phase transitions among them. Transition metal dichalcogenide compounds serve as a bedrock…

Stacking two-dimensional (2D) van der Waals materials with different interlayer atomic registry in a heterobilayer causes the formation of a long-range periodic superlattice that may bestow the heterostructure with exotic properties such as…

Transition metal dichalcogenide (TMDC) moir\'e superlattices, owing to the moir\'e flatbands and strong correlation, can host periodic electron crystals and fascinating correlated physics. The TMDC heterojunctions in the type-II alignment…

In bilayers of semiconducting transition metal dichalcogenides, the twist angle between layers can be used to introduce a highly regular periodic potential modulation on a length scale that is large compared to the unit cell. In such…