相关论文: Two-dimensional MoS$_2$ electromechanical actuator…

Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS$_{2}$ monolayer rhombic nanoflakes using density-functional theory on structures of size up to…

Piezoelectricity appears in the inversion asymmetric crystal that converts mechanical deformational force to electricity. Two-dimensional transition metal dichalcolgenide (TMDC) monolayers exhibit the piezoelectric effect due to the…

While n-type semiconductor behavior appears to be more common in as-prepared two-dimensional (2D) transition metal dichalcogenides (TMDCs), substitutional doping with acceptor atoms is typically required to tune the conductivity to p-type…

Both electron and phonon transport properties of single layer MoS2 (SLMoS2) are studied. Based on first-principles calculations, the electrical conductivity of SLMoS2 is calculated by Boltzmann equations. The thermal conductivity of SLMoS2…

Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and…

We present the orbital resolved electronic properties of structurally distorted 1T-TaS2 monolayers. After optimizing the crystal structures, we obtain the lattice parameters and atomic positions in the star-of-David structure, and show the…

Mott state in 1T-TaS2 is predicted to host quantum spin liquids (QSL). However, its insulating mechanism is controversial due to complications from interlayer coupling. Here, we study the Mott state in monolayer 1T-NbSe2, an electronic…

The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…

We present an atomistic model for predicting the distribution of doping electric charges in layered molybdenum disulfide (MoS$_{2}$). This model mimics the charge around each ion as a net Gaussian-spatially-distributed charge plus an…

Recent experiments have found that monolayer 1H-TaS2 grown on Au(111) lacks the charge density wave (CDW) instability exhibited by bulk 2H-TaS2. Additionally, angle-resolved photoemission spectroscopy measurements suggest that the monolayer…

In view of their immensely intriguing properties, two dimensional materials are being intensely researched in search of novel phenomena and diverse application interests, however, studies on the realization of nanocomposites in the…

The properties of Mo_6S_3I_6 nanowires were investigated with ab initio calculations based on the density-functional theory. The molecules build weakly coupled one-dimensional chains with three sulfur atoms in the bridging planes between…

Layered transition metal dichalcogenides (TMDs) are commonly classified as quasi-two-dimensional materials, meaning that their electronic structure closely resembles that of an individual layer, which results in resistivity anisotropies…

Two-dimensional (2D) silicides are an emerging class of materials whose magnetic and relativistic properties remain largely unexplored. Using first-principles calculations, we investigate how electric-field modulation and transition-metal…

The 1T_prime phase of transition metal dichalcogenides (TMDs) is a low symmetry charge density wave (CDW) phase, which can be regarded as a periodically distorted structure (Peierls distortion) of the high symmetry 1T phase. In this paper,…

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…

Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…

We study the collective behaviour of a close packed monolayer of non-Brownian particles at a fluid-liquid interface. Such a particle raft forms a two-dimensional elastic solid and can support anisotropic stresses and strains, e.g. it…

Atomically thin MoSe2 is a promising platform for investigating quantum phenomena due to its large effective mass, high crystal quality, and strong spin-orbit coupling. In this work, we demonstrate a triple-gate device design with bismuth…

We study field effect transistor characteristics in etched single layer MoS2 nanoribbon devices of width 50nm with ohmic contacts. We employ a SF6 dry plasma process to etch MoS2 nanoribbons using low etching (RF) power allowing very good…