Related papers: Efficient strain-induced light emission in lonsdal…
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…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
The optical properties of two-dimensional materials can be effectively tuned by strain induced from a deformable substrate. In the present work we combine first-principles calculations based on density functional theory and the effective…
We used density-functional theory based first principles simulations to study the effects of uniaxial strain and quantum confinement on the electronic properties of germanium nanowires along the [110] direction, such as the energy gap and…
Due to the strong quantum confinement effect, few-layer {\gamma}-InSe exhibits a layer-dependent bandgap, spanning the visible and near infrared regions, and thus recently draws tremendous attention. As a two-dimensional material, the…
The band inversion transition in a cylindrical HgTe nanowire is inducible via varying the nanowire radius. Here we derive the low-energy effective Hamiltonian describing the band structure of the HgTe nanowire close to the fundamental band…
Electron transport in graphene under a laser-modulated barrier is studied in the presence of an energy gap, a scalar potential, and a uniaxial zigzag strain. The transfer-matrix approach is used with the boundary conditions to derive the…
Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…
An analytical study of low-energy electronic excited states in an uniformly strained graphene is carried out up to second-order in the strain tensor. We report an new effective Dirac Hamiltonian with an anisotropic Fermi velocity tensor,…
We performed a first-principles study of the electronic behavior of a 2D hexagonal boron phosphide monolayer (2D-h-BP). The system was deformed isotropically by applying a simultaneous tensile strain along the a and b crystal axes. We…
The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from…
Density functional study of strain effects on the electronic band structure and transport prop- erties of the graphene nanoribbons (GNR) is presented. We apply a uniaxial strain in the x (nearest-neighbor) and y (second nearest-neighbor)…
We study the linear and nonlinear optical properties of wurtzite GaN under c-axial stress field, using density functional theory calculations. The fully structural optimization at each c-axial strain was performed. The calculated dielectric…
Orthorhombic arsenene was recently predicted as an indirect bandgap semiconductor. Here, we demonstrate that nanostructuring arsenene into nanoribbons can successfully transform the bandgap to be direct. It is found that direct bandgaps…
Strain modulated electronic properties of Si/Ge core-shell nanowires along [110] direction were reported based on first principles density-functional theory calculations. Particularly, the energy dispersion relationship of the…
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…
We present a first-principles study of effects of small biaxial strain ($|\varepsilon|\le 5\%$) and perpendicular electric field (E-field) on the electronic and phonon properties of low-buckled silicene and germanene. With an increase of…
We report high-pressure photoluminescence, Raman scattering, and x-ray diffraction measurements on a lead-free halide perovskite $Cs_3Sb_2Br_9$. At about 3 GPa, an electronic transition manifests itself through a broad minimum in linewidth,…
The trend towards ever smaller high-performance devices in modern technology requires novel materials with new functionalities. The recent emergence of atomically thin two-dimensional (2D) materials has opened up possibilities for the…
We present a theoretical study of the effects of heterostrain and lattice relaxation on the optical conductivity of twisted bilayer graphene near the magic angle, based on the band structures obtained from a continuum model. We find that…