相关论文: Electronic properties of monolayer copper selenide…

Layered transition metal dichalcogenides (TMDs) are ideal systems for exploring the effects of dimensionality on correlated electronic phases such as charge density wave (CDW) order and superconductivity. In bulk NbSe2 a CDW sets in at TCDW…

Monolayer transition metal dichalcogenides (TMDs) bare large Berry curvature hotspots readily exploitable for geometric band effects. Tailoring and enhancement of these features via strain is an active research direction. Here, we consider…

Misfit compounds are thermodynamically stable stacks of two-dimensional materials, forming a three-dimensional structure that remains incommensurate in one direction parallel to the layers. As a consequence, no true bonding is expected…

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 report the influence of uniaxial tensile mechanical strain in the range 0-2.2% on the phonon spectra and bandstructures of monolayer and bilayer molybdenum disulfide (MoS2) two-dimensional crystals. First, we employ Raman spectroscopy to…

Strain engineering applied to carbon monosulphide monolayers allows to control the bandgap, controlling electronic and thermoelectric responses. Herein, we study the semiconductor-metal phase transition of this layered material driven by…

Experimentally synthesized $\mathrm{MoSi_2N_4}$ (\textcolor[rgb]{0.00,0.00,1.00}{Science 369, 670-674 (2020)}) is a piezoelectric semiconductor. Here, we systematically study the large biaxial (isotropic) strain effects (0.90 to 1.10) on…

Two-dimensional transition metal dichalcogenides show great potential as promising thermoelectric materials due to their lower dimensionality, the unique density of states and quantum confinement of carriers. The effect of mechanical strain…

2D Ferroelectric materials are promising for designing low-dimensional memory devices. Here, we explore strain tunable ferroelectric properties of group-IV monochalcogenides MX (M=Ge, Sn; X=S, Se) and their potential application in lateral…

Controlled variation of the electronic properties of 2D materials by applying strain has emerged as a promising way to design materials for customized applications. Using first principles density functional theory calculations, we show that…

Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…

First-principles calculations are used to probe the effects of mechanical strain on the magnetic and optical properties of monolayer (ML) 2H-TaSe$_2$. A complex dependence of these physical properties on strain results in unexpected…

2D materials offer an ideal platform to study the strain fields induced by individual atomic defects, yet challenges associated with radiation damage have so-far limited electron microscopy methods to probe these atomic-scale strain fields.…

Strain engineering is a very effective method to tune electronic, optical, topological and thermoelectric properties of materials. In this work, we systematically study biaxial strain dependence of electronic structures and thermoelectric…

In a very recent experimental work [Gao et al., 2018 Adv. Mater. 30, 1707055], a graphene-like CuSe monolayer was realized. Motivated by this success, we performed first-principles calculations to investigate its electronic transport and…

A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalcogenides possess high power factors, high lattice thermal…

Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds…

Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find…

The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature ($T$) elasticity of paradigmatic SnSe monolayers -- ferroelectric 2D materials turning paraelectric as their unit cell…

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…