Related papers: High anisotropy of fully hydrogenated borophene
In recent years, two-dimensional boron sheets (borophene) have been experimentally synthesized and theoretically observed as promising conductor or transistor with novel thermal and electronic properties. We first give a general survey of…
We study the effects of strain on the properties and dynamics of Wannier excitons in monolayer (phosphorene) and few-layer black phosphorus (BP), a promising two-dimensional material for optoelectronic applications due to its high mobility,…
The phonon band structure of monolayer MoS2 is characteristic for a large energy gap between acoustic and optical branches, which protects the vibration of acoustic modes from being scattered by optical phonon modes. Therefore, the phonon…
We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…
Strain is attracting much interest as a mean to tune the properties of thin exfoliated two-dimensional materials and their heterostructures. Numerous devices to apply tunable uniaxial strain are proposed in the literature, but only few for…
The application of strain to 2D materials allows manipulating the electronic, magnetic, and thermoelectric properties. These physical properties are sensitive to slight variations induced by tensile and compressive strain and to the…
The effect of biaxial strain on the superconducting properties of MgB2 thin films was studied by first-principles calculations. The stability analyses by phonon dispersions show that biaxial strain as much as 7% can be applied onto MgB2…
The Poisson's ratio of a material characterizes its response to uniaxial strain. Materials normally possess a positive Poisson's ratio - they contract laterally when stretched, and expand laterally when compressed. A negative Poisson's…
Black phosphorus (P), a layered material that can be isolated down to individual 2D crystalline sheets, exhibits highly anisotropic mechanical properties due to its corrugated crystal structure in each atomic layer, which are intriguing for…
We investigate the deformation and failure mechanisms of phosphorene sheet and nanoribbons under uniaxial tensile strain along the zigzag direction using the density functional tight-binding method. Surprisingly, twin-like deformation…
This work presents the electronic and transport properties of bilayer borophene nanoribbons. In the first part, a four-orbital tight-binding model is derived by fitting the \emph{ab initio} band structure. The transport properties of…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…
Graphene holds great promise for post-silicon electronics, however, it faces two main challenges: opening up a bandgap and finding a suitable substrate material. In principle, graphene on hexagonal boron nitride (hBN) substrate provides…
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, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp2 and sp3 carbon-bonds. Topologically, protomene can be considered as an sp3 carbon structure (~80% of this bond type) doped by sp2…
BAs is III-V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain…
In the quest for stable 2D arsenic phases, four different structures have been recently claimed to be stable. We show that, due to phonon contributions, the relative stability of those structures differs from previous reports and depends…
Hexagonal boron nitride is an indirect band gap material with a strong luminescence in the ultraviolet. This luminescence originates from bound excitons recombination assisted by different phonon modes. The coupling between excitons and…
We perform classical molecular dynamics to investigate the effects of mechanical strain on single-layer black phosphorus nanoresonators at different temperatures. We find that the resonant frequency is highly anisotropic in black phosphorus…