Related papers: Tuning the critical Li intercalation concentration…
Intercalation of lithium atoms between layers of 2D materials can alter their atomic and electronic structure. We investigate effects of Li intercalation in twisted bilayers of the transition metal dichalcogenide MoS$_2$ through…
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…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
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…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
Transition metal dichalcogenides (TMDs) constitute an intriguing platform for studying charge-ordered states including conventional and generalized Wigner crystals as well as Mott insulating states. In this work, we combine a phonon mode…
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…
Transition-metal-dichalcogenides own a variety of structures as well as electronic properties which can be modulated by structural variations, element substitutions, ion or molecule intercalations, etc. However, there is very limited…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…
The stability of Lithium intercalated 2H- and 1T allotropes of Molybdenum disulfide (LixMoS2) is studied within a density-functional theory framework as function of the Li content (x) and the intercalation sites. Octahedral coordination of…
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.…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…
Transition metal dichalcogenides (TMDs) are a branch of two-dimensional materials which in addition to having an easy-to-exfoliate layered structure, also host semiconducting, metallic, superconducting, and topological properties in various…
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…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
Transition-metal dichalcogenides (TMDs) are valuable as solid lubricants because of their layered structure, which allows for easy shearing along the basal planes. Using Density Functional Theory (DFT) we conducted a first-principles study…
The ability to control the properties of twisted bilayer transition metal dichalcogenides in situ makes them an ideal platform for investigating the interplay of strong correlations and geometric frustration. Of particular interest are the…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…