Related papers: Lithium intercalation in MoS$_2$ bilayers and impl…
Transition metal dichalcogenide (TMD) bilayers with an interlayer twist exhibit a moire super-period, whose effects can manifest in both structural and electronic properties. Atomic displacements can lead to reconstruction into domains of…
Transition metal dichalcogenides (TMDs), such as MoS$_2$, are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for…
Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than Li atoms adsorbed on the MoS2 surface. The intercalated…
We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of…
Ultraflat bands in twisted bilayers of two-dimensional materials have potential to host strong correlations, including the Mott-insulating phase at half-filling of the band. Using first principles density functional theory calculations, we…
Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation of electron correlation effects. In this work, we study the electronic structure of twisted…
The intercalation-induced phase transition of MoS2 from the semiconducting 2H to the semimetallic 1T' phase has been studied in detail for nearly a decade; however, the effects of a heterointerface between MoS2 and other two-dimensional…
The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…
It is now well established theoretically and experimentally that a moir\'e pattern, due to a rotation of two atomic layers with respect to each other, creates low-energy flat bands. First discovered in twisted bilayer graphene, these new…
To have a fully ab initio description of the Moir\'e pattern in a transition metal dichalcogenide heterobilayer, we have carried out density functional theory calculations, taking accounts of both atomic registry in and the lattice…
Intercalation of alkali atoms within the lamellar transition metal dichalcogenides is a possible route toward a new generation of batteries. It is also a way to induce structural phase transitions authorizing the realization of optical and…
Interlayer coupling can significantly influence the physical properties of layered transition metal compounds. The superconductivity in layered Mo$_2$C systems, belonging to the emergent family of MXene, has garnered considerable attention.…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…
Moir\'e related physics in twisted bilayer two-dimensional (2D) materials has attracted widespread interest in condensed matter physics. Simulation of moir\'e related physics in cold atom platform is expected to outperform the 2D materials…
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.…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
Interlayer misorientation in transition metal dichalcogenides alters the interlayer distance, the electronic band structure, and the vibrational modes, but, its effect on the interlayer resistance is not known. This work analyzes the…
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…
The large surface-to-volume ratio in atomically thin 2D materials allows to efficiently tune their properties through modifications of their environment. Artificial stacking of two monolayers into a bilayer leads to an overlap of…