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The field of two-dimensional (2D) materials has expanded to multilayered systems where electronic, optical, and mechanical properties change-often dramatically-with stacking order, thickness, twist, and interlayer spacing [1-5]. For…
Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop DFT-parametrized interpolation formulae for interlayer adhesion energies…
Increasing demands for renewable sources of energy has been a major driving force for developing efficient thermoelectric materials. Two-dimensional (2D) transition-metal dichalcogenides (TMDC) have emerged as promising candidates for…
Experimental demonstrations of tunable correlation effects in magic-angle twisted bilayer graphene have put two-dimensional moir\'e quantum materials at the forefront of condensed-matter research. Other twisted few-layer graphitic…
Several numerical studies have shown that the electronic properties of twisted bilayers of graphene (TBLG) and transition metal dichalcogenides (TMDs) are tunable by strain engineering of the stacking layers. In particular, the flatness of…
Chemical bonding in 2D layered materials and van der Waals solids is central to understanding and harnessing their unique electronic, magnetic, optical, thermal and superconducting properties. Here we report the discovery of spontaneous,…
The structures and properties of moire patterns in twisted bilayers of two-dimensional (2D) materials are known to depend sensitively on twist angle, yet their dependence on stacking order remains comparatively underexplored. In this study,…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…
Two dimensional transition metal dichalcogenides (TMDC) have very interesting properties for optoelectronic devices. In this work we theoretically investigate and predict that superlattices comprised of MoS$_{2}$ and WSe$_{2}$ multilayers…
Layered two-dimensional materials exhibit rich transport and optical phenomena in twisted or lattice-incommensurate heterostructures with spatial variations of interlayer hybridization arising from moir\'e interference effects. Here, we…
Cross-plane thermal conductivity in homogeneous transition metal dichalcogenides (TMDs) exhibits a strong dependence on twist angle, originating from atomic reconstruction within moir\'e superlattices. This reconstruction redistributes…
Twist-engineering of the electronic structure of van-der-Waals layered materials relies predominantly on band hybridization between layers. Band-edge states in transition-metal-dichalcogenide semiconductors are localized around the metal…
Two-dimensional transition metal dichalcogenides (TMDs) are highly promising candidates for various applications due to their unique electrical, optical, mechanical, and chemical properties. Furthermore, heterostructures consisting of TMDs…
Artificially constructed van der Waals heterostructures (vdWHs) provide an ideal platform for realizing emerging quantum phenomena in condensed matter physics. Two methods for building vdWHs have been developed: stacking two-dimensional…
An important step in understanding the exotic electronic, vibrational, and optical properties of the moir\'{e} lattices is the inclusion of the effects of structural relaxation of the un-relaxed moir\'{e} lattices. Here, we propose novel…
The spatial texture of internal degree of freedom of electrons has profound effects on the properties of materials. Such texture in real space can manifest as an emergent magnetic field (or Berry curvature), which is expected to induce…
Heterostructures comprising van der Waals (vdW) stacked transition metal dichalcogenide (TMDC) monolayers are a fascinating class of two-dimensional (2D) materials with unique properties. The presence of interlayer excitons, where the…
Transition metal dichalcogenide (TMDC) heterostructures have unique properties that depend on the twisting angle and stacking order of two or more monolayers. However, their practical applications are limited by the low photoluminescence…