Related papers: High anisotropy of fully hydrogenated borophene
The identification of the crystalline axis of anisotropic black phosphorus (BP) is key for the study of its physical properties and for its optical and electronic applications. Herein, we show that by applying an in-plane uniaxial strain…
2D crystals, such as graphene, exhibit the higher strength and stiffness of any other known man-made or natural material. So far, this assertion has been primarily based on modelling predictions and on bending experiments in combination…
Two-dimensional materials tend to become crumpled according to the Mermin-Wagner theorem, and the resulting ripple deformation may significantly influence electronic properties as observed in graphene and MoS2. Here we unveil by…
The phonon thermal transport properties of twisted bi-layer graphene are investigated using lattice dynamics and the Boltzmann transport equation. The thermal conductivities of 13.2 and 21.8 twisted configurations are 56% and 36% lower than…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
The quest for efficient and scalable thermoelectric materials has catalyzed intense interest in quasi 1D nanoribbons, where reduced dimensionality and structural tunability can decouple key transport parameters to enhance energy conversion.…
The past decade has witnessed numerous discoveries of two-dimensional (2D) semimetals and insulators, whereas 2D metals are rarely identified. Borophene, a monolayer boron sheet, has recently emerged as a perfect 2D metal with unique…
One of the unique properties of graphene is its extremely high mechanical strength. Several studies have shown that the mechanical failure of graphene sheet under a tensile strain is due to the enhancement of the Kohn anomaly of the zone…
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…
Two-dimensional systems have strengthened their position as one of the key materials for novel applications. Very recently, boron joined the distinguished group of elements that are confirmed to possess 2D allotropes, named borophenes. In…
Superconductivity in two-dimensional compounds is widely concerned, not only due to its application in constructing nano-superconducting devices, but also for the general scientific interests. Very recently, borophene (two-dimensional boron…
Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the…
We investigate the effect of strain and isotopic disorder on thermal transport in suspended graphene by equilibrium molecular dynamics simulations. We show that the thermal conductivity of unstrained graphene, calculated from the…
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…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
Since two-dimensional boron sheet (borophene) synthesized on Ag substrates in 2015, research on borophene has grown fast in the fields of condensed matter physics, chemistry, material science, and nanotechnology. Due to the unique physical…
Using first principles calculations we showed that the electronic and optical properties of single layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic…
The mechanical stretchability is the magnitude of strain which a material can suffer before it breaks. Materials with high mechanical stretchability, which can reversibly withstand extreme mechanical deformation and cover arbitrary surfaces…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
Previous Raman measurements on supported graphene under high pressure reported a very different shift rate of in-plane phonon frequency of graphene (16 cm$^{-1}$GPa$^{-1}$) from graphite (4.7 cm$^{-1}$GPa$^{-1}$), implying very different…