Related papers: Strain Engineering for Phosphorene: The Potential …
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…
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…
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…
The optical response of phosphorene can be gradually changed by application of moderate uniaxial compression, as the material undergoes the transition into an indirect gap semiconductor and eventually into a semimetal. Strain tunes not only…
The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
Artificial monolayer black phosphorus, the so-called phosphorene has attracted global interest with its distinguished anisotropic optoelectronic and electronic properties. Here, we unraveled the shear-induced direct to indirect gap…
Understanding and exploiting the remarkable optical and electronic properties of phosphorene require mass production methods that avoid chemical degradation. While solution-based strategies have been developed for scalable exfoliation of…
The newly emerging monolayer phosphorene was recently predicted to be a promising thermoelectric material. In this work, we propose to further enhance the thermoelectric performance of phosphorene by the strain-induced band convergence. The…
Using the first-principles GW-Bethe-Salpeter equation method, here we study the excited-state properties, including quasi-particle band structures and optical spectra, of phosphorene, a two-dimensional (2D) atomic layer of black phosphorus.…
Water splitting reactions through photocatalysis is an efficient and sustainable technique for the generation of green energy. The photocatalyst's ability to effect simultaneous generation of hydrogen and oxygen, along with efficiency in…
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer which has yet to be thoroughly explored for its potential…
Controlling the bandgap through local-strain engineering is an exciting avenue for tailoring optoelectronic materials. Two-dimensional crystals are particularly suited for this purpose because they can withstand unprecedented…
We investigate theoretically the anisotropic electronic and optical behaviors of a monolayer black phosphorus (phosphorene) modulated by periodic potential superlattices in arbitrary directions. We demonstrate that different strength and…
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…
By using first-principles calculations, the electronic structure of planar and strained in-plane graphene/silicene heterostructure is studied. The heterostructure is found to be metallic in a strain range from -7% (compression) to +7%…
We present an ab-initio investigation of effects of shear strain on band structure and electronic properties of 2D phosphorene. We carried out DFT calculations to determine the shear stress as a function of shear strain and found the…
In this study, we highlight the potential of strain engineering in graphene/hBN (hexagonal Boron nitride) 2D heterostructures, enabling their use as wide-range light absorbers with significant implications for optoelectronic applications.…
Building two-dimensional (2D) van der Waals (vdW) heterostructures and enhancing their properties through strain engineering unlocks new applications for their constituent materials. In this study, we present a comprehensive…
Understanding how water wets graphene is critical for predicting and controlling its behaviour in nanofluidic, sensing, and energy applications. A key measure of wetting is the contact angle made by a liquid droplet against the surface, yet…
Photocatalytic water splitting can produce hydrogen in an environmentally friendly way and provide alternative energy sources to reduce global carbon emissions. Recently, monolayer fullerene networks have been successfully synthesized [Hou…