相关论文: Atomic Scale Insights Into The Mechanical Characte…

In this study, we systematically investigated the mechanical responses of monolayer molybdenum ditelluride (MoTe2) using molecular dynamics (MD) simulations. The tensile behavior of trigonal prismatic phase (2H phase) MoTe2 under uniaxial…

Using density functional tight-binding theory, we investigated the elastic properties and deformation and failure behaviors of pristine and defective carbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strain along…

We investigate electromechanical properties of two-dimensional MoS$_2$ monolayers in the 1H, 1T, and 1T$^\prime$ structures as a function of charge doping by using density functional theory. We find isotropic elastic moduli in the 1H and 1T…

Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in…

Transition metal dichalcogenides (TMDs), particularly monolayer MoS2, have received increased attention in materials science and have been exploited in diverse applications from photonics to catalysis. Defects in TMDs play a crucial role in…

A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…

The mechanical behaviors of monolayer black phosphorene (MBP) are explored by molecular dynamics (MD) simulations using reactive force field. It is revealed that the temperature and strain rate have significant influence on mechanical…

Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and…

Study on mechanical properties of one-dimensional layered titanate nanomaterials is crucial since they demonstrate important applications in various fields. Here, we conducted ex situ and in situ atomic-scale investigation on bending…

Using molecular dynamics simulations in a planar graphene sheet, we investigate the temperature dependence of its mechanical behavior under uniaxial tensile stress applied either along the armchair or the zigzag direction. Stress-strain…

Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes…

In this study, we report the mechanical properties and fracture mechanism of pre-cracked and defected InSe nanosheet samples using molecular dynamics (MD) simulations. We noticed that the failure of pre-cracked and defected InSe nanosheet…

Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…

Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of…

A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS$_3$) monolayer sheet, is predicted to possess desired electronic properties for nanoelectronic applications. On basis of the first-principles calculations within…

The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…

We present a computational study on the impact of tensile/compressive uniaxial ($\varepsilon_{xx}$) and biaxial ($\varepsilon_{xx}=\varepsilon_{yy}$) strain on monolayer MoS$_{2}$ NMOS and PMOS FETs. The material properties like band…

The most recent experimental advances could provide ways for the fabrication of several atomic thick and planar forms of boron atoms. For the first time, we explore the mechanical properties of five types of boron films with various vacancy…

We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS2 (SLMoS2). The potential parameters are fitted to an experimentally-obtained phonon spectrum, and the resulting…

Using hybrid density functional calculations including spin-orbit coupling, we compute the strain evolution of the band structure of monolayer 1H-phase transition-metal dichalcogenides, MX$_2$ (M= Mo, W; X= S, Se, Te), emphasizing an…