相关论文: Conditions for electronic hybridization between tr…
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…
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…
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…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Competing electronic phases in two-dimensional transition metal dichalcogenides constitute a fertile platform for uncovering emergent ground states and elucidating the control parameters that govern the correlated electron phases. Among…
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
We study in-plane lateral heterostructures of commensurate transition-metal dichalcogenides, such as MoS$_{2}$-WS$_{2}$ and MoSe$_{2}$-WSe$_{2}$, and find interfacial and edge states that are highly localized to these regions of the…
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…
The electronic and thermoelectric properties of one to four monolayers of MoS$_{2}$, MoSe$_{2}$, WS$_{2}$, and WSe$_{2}$ are calculated. For few layer thicknesses,the near degeneracies of the conduction band $K$ and $\Sigma$ valleys and the…
We present a first-principles investigation of the electronic and optical properties of hybrid organic-inorganic interfaces consisting of MoS$_2$ monolayer and the $\pi$-conjugate molecules pyrene and pyridine. For both hybrid systems, the…
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.…
In transition metal dichalcogenides (TMDCs), charge carriers have spin, pseudospin, and valley degrees of freedom associated with magnetic moments. The monolayers and bilayers of the TMDCs, in particular, MoS$_2$, lead strong couplings…
The bilayer heterostructures composed of an ultrathin ferromagnetic metal (FM) and a material hosting strong spin-orbit (SO) coupling are principal resource for SO torque and spin-to-charge conversion nonequilibrium effects in spintronics.…
Interfaces formed between monolayer transition metal dichalcogenides (TMDs) and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for studying mixed-dimensional molecule-semiconductor…
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…
We investigated metal-insulator transitions for double layer two-dimensional electron hole systems in transition metal dicalcogenides (TMDC) stacked on opposite sides of thin layers of boron nitride (BN). The interparticle interaction is…