Related papers: Relaxation and Domain Formation in Incommensurate …
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
Stacking two atomic crystals with a twist between their crystal axes produces moir\'e potentials that modify the electronic properties. Here we show that double moir\'e potentials generated by superposing three atomic crystals create a new…
We study a 2D continuum model of electronic transport in twisted bilayer graphene (TBG) at commensurate angles. We use two honeycomb potentials with the symmetries of graphene, either sharing a common origin (AA stacking) or shifted by a…
Structural engineering of van der Waals heterostructures via stacking and twisting has recently been used to create moir\'e superlattices, enabling the realization of new optical and electronic properties in solid-state systems. In…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) are prospective materials for quantum devices owing to their inherent 2D confinements. They also provide a platform to realize even lower-dimensional in-plane electron…
Van der Waals heterostructures of two-dimensional transition metal dichalcogenides provide a unique platform to engineer optoelectronic devices tuning their optical properties via stacking, twisting, or straining. Using ab initio Many-Body…
We explore the flatness of conduction and valence bands of interlayer excitons in MoS$_2$/WSe$_2$ van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model…
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…
Geometrical moir\'e patterns, generic for almost aligned bilayers of two-dimensional (2D) crystals with similar lattice structure but slightly different lattice constants, lead to zone folding and miniband formation for electronic states.…
Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a…
Homogeneous in-plane biaxial tensile strain strengthens the out-of-plane van der Waals interaction in \MoS\ bilayers (BLs) and can be used to fine-tune their terahertz (THz) oscillations. Using ultralow-frequency Raman spectroscopy on…
Two-dimensional materials are expected to play an important role in next-generation electronics and optoelectronic devices. Recently, twisted bilayer graphene and transition metal dichalcogenides have attracted significant attention due to…
First-principle calculations with different exchange-correlation functionals, including LDA, PBE and vdW-DF functional in form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two dimensional…
Moir\'e superlattices of two-dimensional (2D) materials with a small twist angle are thought to exhibit appreciable flexoelectric effect, though unambiguous confirmation of their flexoelectricity is challenging due to artifacts associated…
Moir\'e superlattices in twistronic heterostructures are a powerful tool for materials engineering. In marginally twisted (small misalignment angle, $\theta$) bilayers of nearly lattice-matched two-dimensional (2D) crystals moir\'e patterns…
Two-dimensional (2D) materials with a twist between layers exhibit a moir\'e interference pattern with larger periodicity than any of the constituent layer unit cells. In these systems, a wealth of exotic phases appear that result from…
Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel…
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…
Recent advances in the field of vertically stacked 2D materials have revealed a rich exciton landscape. In particular, it has been demonstrated that out-of-plane electrical fields can be used to tune the spectral position of spatially…
We theoretically study the lattice relaxation in the twisted bilayer graphene (TBG) and its effect on the electronic band structure. We develop an effective continuum theory to describe the lattice relaxation in general TBGs and obtain the…