相关论文: Multi-scale approach for strain-engineering of pho…
In order to understand the relation of strain and material properties, both a microscopic model connecting a given strain to the displacement of atoms, and a macroscopic model relating applied stress to induced strain, are required.…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
We report a first-principles study on the elastic, vibrational, and electronic properties of recently synthesized phosphorene. By calculating Gr\"uneisen parameters, we evaluate the frequency shift of Raman/infrared active modes via…
We investigate the spontaneous emission lifetime of a quantum emitter near a substrate coated with phosphorene under the influence of uniaxial strain. We consider both electric dipole and magnetic dipole-mediated spontaneous transitions…
Based on density functional simulations combined with the Landauer transport theory, the mechanical strain impacts on the chemical bonds of phosphorene and their effects on the electronic properties are studied. Moreover, the effect of the…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
We study the effects of the uniaxial tensile strain and shear deformation as well as their combinations on the electronic properties of single-layer black phosphorene. The evolutions of the strain-dependent band gap are obtained using the…
Reduced electron screening in two-dimension plays a fundamental role in determining exciton properties, which dictates optoelectronic and photonic device performances. Considering the explicit electron-hole interaction within the…
Patterning graphene into various mesoscopic devices such as nanoribbons, quantum dots, etc. by lithographic techniques has enabled the guiding and manipulation of graphene's Dirac-type charge carriers. Graphene, with well-defined strain…
The modeling of large deformation fracture mechanics has been a challenging problem regarding the accuracy of numerical methods and their ability to deal with considerable changes in deformations of meshes where having the presence of…
Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst…
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…
Many calculations require a simple classical model for the interactions between sp^2-bonded carbon atoms, as in graphene or carbon nanotubes. Here we present a new valence force model to describe these interactions. The calculated phonon…
Phosphorene, a newly fabricated two-dimensional (2D) nanomaterial, have exhibited promising application prospect in biology. Nonetheless, the wetting and diffusive properties of bio-fluids on phosphorene are still elusive. In this study,…
Phosphorene is a two-dimensional (2D) material exhibiting strong in-plane structural anisotropy. In this work, we investigate the influence of structural anisotropy on the optics, dynamics, and transport of excitons in phosphorene by…
Strain is prominent in fabricated samples of two-dimensional semiconductors and it also serves as an exploitable tool for engineering their properties. However, quantifying strain and characterizing its spatially inhomogeneous distribution…
Phosphorene has been rediscovered recently, establishing itself as one of the most promising two dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this letter,…
Using a simple setup to bend a flexible substrate, we demonstrate deterministic and reproducible in-situ strain tuning of graphene electronic devices. Central to this method is the full hBN encapsulation of graphene, which preserves the…
Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…