Related papers: Small strain induced large piezoelectric coefficie…
Most recently, a brand new phosphorus allotrope called green phosphorus has been predicted, which has a direct band gap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here the mechanical properties…
Tuning physical properties of transition metal dichalcogenide (TMD) monolayers by strain engineering have most widely studied, and recently Janus TMD monolayer MoSSe has been synthesized. In this work, we systematically study biaxial strain…
The sensitive dependence of electronic and thermoelectric properties of MoS$_2$ on the applied strain opens up a variety of applications in the emerging area of straintronics. Using first principles based density functional theory…
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…
We present an analytic study, based on the tight-binding approximation, of strain effects on the electronic bandgap in single-layer black phosphorus. We obtain an expression for the variation of the bandgap induced by a general strain type…
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…
Low-dimensional ferroelectricity has attracted tremendous attention due to its huge potential in device applications. Here, based on first-principles calculations, we predict the existence of spontaneous in-plane electrical polarization and…
Controlling magnetic anisotropy energy (MAE) in two-dimensional (2D) ferromagnetic materials is crucial for designing novel spintronic devices. Using first-principles calculations, we systematically investigate the magnetic properties of…
Strain engineering is a powerful strategy for tuning the optoelectronic properties in two-dimensional materials, yet the underlying mechanisms governing their strain response are often not fully elucidated. In this work, our first-principle…
We studied the electronic structure and optic absorption of phosphorene (monolayer of black phosphorus) under strain. Strain was found to be a powerful tool for the band structure engineering. The in-plane strain in armchair or zigzag…
Using first-principles calculations and non-equilibrium Green's function method, we investigate the ballistic thermal transport in single-layer phosphorene. A significant crystallographic orientation dependence of thermal conductance is…
We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk $\alpha$-phase, from which we compute the key mechanical and…
We investigate the impact of mechanical strains and a perpendicular electric field on the electronic and magnetic ground-state properties of two-dimensional monolayer CrI$_3$ using density functional theory. We propose a minimal spin model…
Strain engineering applied to carbon monosulphide monolayers allows to control the bandgap, controlling electronic and thermoelectric responses. Herein, we study the semiconductor-metal phase transition of this layered material driven by…
Materials and systems that exhibit persistent spin texture provide a platform for creating robust spin states that can be used in quantum computing, memory storage, and other advanced technological applications. In this paper we show that…
An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…
Strain is an effective method to tune the electronic properties of two-dimension (2D) materials, and can induce novel phase transition. Recently, 2D $\mathrm{MA_2Z_4}$ family materials are of interest because of their emerging topological,…
In this work, we investigate the mechanical and electronic properties of monolayer antimonene in its most stable beta-phase using first-principles calculations. The upper region of its valence band is found to solely consist of lone pair…
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…
Monolayer silicene is a front runner in the 2D-Xene family, which also comprises germanene, stanene, and phosphorene, to name a few, due to its compatibility with current silicon fabrication technology. Here, we investigate the utility of…