相关论文: Heterointerface effects on lithium-induced phase t…
The integration of transition metal dichalcogenides (TMDs) with ferroelectric substrates is a powerful strategy to modulate their electronic and optical properties. However, the use of relaxor ferroelectrics for this purpose remains…
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain…
In GO/MoSe2 semiconductor heterostructure, we have demonstrated a subtle control on the doping dynamics by modulating interlayer coupling through the combination of strain-reducing relative rotation of the constituting layers and variation…
Stepwise deposition of Li atoms onto hexagonal boron nitride (hBN) monolayer on Ir(111) is investigated by means of angle-resolved photoemission spectroscopy and low-energy electron diffraction. Sequential Li deposition progressively shifts…
The atomic-scale determination of hydrogen positions in MoSH monolayers remains experimentally challenging, and existing studies are confined to Janus-type configurations. Here, we combine high-throughput structural screening with…
Monolithic realization of metallic 1T and semiconducting 2H polymorphic phases makes MoS2 a potential candidate for future microelectronic circuits. Though co-existence of these phases has been reported, a method for engineering a stable 1T…
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…
Heterostructures based on two dimensional (2D) materials offer the possibility to achieve synergistic functionalities which otherwise remain secluded by their individual counterparts. Herein ferroelectric polarization switching in…
Intrinsic and extrinsic disorder from lattice imperfections, substrate and environment has a strong effect on the local electronic structure and hence the optical properties of atomically thin transition metal dichalcogenides that are…
Co-intercalation is a potential approach to influence the voltage and mobility with which cations insert in electrodes for energy storage devices. Combining a robust thermodynamic model with first-principles calculations, we present a…
When combined into van der Waals heterostructures, transition metal dichalcogenide monolayers enable the exploration of novel physics beyond their unique individual properties. However, for interesting phenomena such as interlayer charge…
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…
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…
Contact resistance of semiconducting transition metal dichalcogenides has been shown to decrease in lateral heterojunctions formed with their metallic phases but its origins remain elusive. Here we combine first principles and quantum…
van der Waals (vdW) heterojunctions formed by two-dimensional (2D) materials have attracted tremendous attention due to their excellent electrical/optical properties and device applications. However, current 2D heterojunctions are largely…
Nanomaterials based on MoS2 are remarkably versatile; MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and the hydrogen evolution reaction, and transition metal dichalcogenides in general have recently…
The superconductivity and intercalation statein the lithium-and hexamethylenediamine (HMDA)-intercalated superconductor Li$_x$(C$_6$H$_{16}$N$_2$)$_y$Fe$_{2-z}$Se$_2$ have been investigated from powder x-ray diffraction, thermogravimetric…
Semiconductor heterostructures are the fundamental platform for many important device applications such as lasers, light-emitting diodes, solar cells and high-electron-mobility transistors. Analogous to traditional heterostructures, layered…
The composition dependence of the structural transition between the monoclinic 1T$^{\prime}$ and orthorhombic T$_{d}$ phases in the Mo$_{1-x}$W$_{x}$Te$_{2}$ Weyl semimetal was investigated by elastic neutron scattering on single crystals…
We derive the boundary conditions for MoS$_2$ and similar transition-metal dichalcogenide honeycomb (2H polytype) monolayers with the same type of $\mathbf{k}\!\cdot\!\mathbf{p}$ Hamiltonian within the continuum model around the K points.…