相关论文: Chemically-exfoliated single-layer MoS$_2$ : stabi…
Phase stability and properties of two-dimensional phosphorus carbide, P$_x$C$_{1-x}$, are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer P$_x$C$_{1-x}$ is found to…
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…
Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymorphic TMD crystals which can exist in three different 2D…
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…
We study the conformation of a heterogeneous surfactant monolayer at a fluid-fluid interface, near a boundary between two lateral regions of differing elastic properties. The monolayer attains a conformation of shallow, steep `mesas' with a…
Liquid-phase exfoliation of two-dimensional materials is very attractive for large-scale applications. Although used extensively, isolating MoS2 layers (<10) with high efficiency is reported to be extremely difficult. Further, the…
Elucidating the polymorphism of transition metal dichalcogenide layers and the interplay between structure and properties is a key challenge for the application of these materials. We identify a novel low energy metastable phase of…
This study explores the potential of MoS$_2$ polymorphs, specifically the semiconducting 2H phase and the metallic 1T$^\prime$ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries.…
The growth of single-layer MoS2 with chemical vapor deposition is an established method that can produce large-area and high quality samples. In this article, we investigate the geometrical and optical properties of hundreds of individual…
Despite being successfully synthesized [Zhang $et$ $al.$, Nat. Mater. \textbf{20}, 1073 (2021)], the monolayer structure of stable hexagonal TiO$_2$ is unknown, and it is not even clear whether it can exist in a freestanding form. Through…
Janus monolayer transition metal dichalcogenides, where one of the two chalcogen layers is substituted with a different kind of chalcogen atoms, are pushing the properties of two dimensional materials into new territories. Yet only little…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
Electric and thermoelectric properties of strictly monolayer MoS$_2$ films, which are grown using a novel micro-cavity based CVD growth technique, have been studied under diverse environmental and annealing conditions. Resistance of a…
Using first-principle plane wave method we investigate the effects of static charging on structural, elastic, electronic and magnetic properties of suspended, single layer graphene, graphane, fluorographene, BN and MoS2 in honeycomb…
Metallic monolayered [or two - dimensional (2D)] MoS2 nanosheets show tremendous promise for energy storage and catalysis applications. However, state-of-the-art chemical exfoliation methods require > 48 hours to produce milligrams of…
Recent experiments revealed that monolayer $\alpha$-RuCl$_3$ can be obtain by chemical exfoliation method and exfoliation or restacking of nanosheets can manipulate the magnetic properties of the materials. In this present paper, the…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS$_2$, a layered insulator, will metallize under pressures in excess of 20-30 GPa. In the same pressure range, simulations and enthalpy optimization predict…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…
Monolayer (ML) transition-metal dichalcogenides exist in different phases, such as the hexagonal (2H) and distorted octahedral or monoclinic (1T') phases. The different structures show vastly different properties. For example, the 2H MoTe2…