相关论文: Strain-induced gap modification in black phosphoru…

We study a one-dimensional chain of identical atoms with two electronic orbitals and two electrons per atom, subject to an external oscillating pressure that periodically modulates the lattice spacing. This leads to time-dependent intra-…

Based on {\em ab initio} density functional calculations, we propose $\gamma$-P and $\delta$-P as two additional stable structural phases of layered phosphorus besides the layered $\alpha$-P (black) and $\beta$-P (blue) phosphorus…

The monolayer Gallium sulfide (GaS) was demonstrated as a promising two-dimensional semiconductor material with considerable band gaps. The present work investigates the band gap modulation of GaS monolayer under biaxial or uniaxial strain…

Black phosphorus (BP), a two-dimensional (2D) van der Waals layered material composed of phosphorus atoms, has been one of the most actively studied 2D materials in recent years due to its tunable energy band gap (tunable even to a negative…

Recently rediscovered black phosphorus is a layered semiconductor with promising electronic and photonic properties. Dynamic control of its bandgap can enable novel device applications and allow for the exploration of new physical…

The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…

We theoretically explore the possibility of tuning the topological order of cubic diamond/zinc-blende semiconductors with external strain. Based on the tight-binding model, we analyze the evolution of the cubic semiconductor band structure…

In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…

Intrinsic bilayer graphene is a gapless semimetal. Under the application of a bias field it becomes a semiconductor with a direct band gap that is proportional to the applied field. Under a layer-asymmetric strain (where the upper layer…

Twisted two-dimensional structures open new possibilities in band structure engineering. At magic twist angles, flat bands emerge, which give a new drive to the field of strongly correlated physics. In twisted double bilayer graphene dual…

We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…

We report a strain-controlled tuning of magnetism in transition-metal-atom-decorated graphene. Our first-principles calculations demonstrate that strain can lead to a sudden change in the magnetic configuration of a transition metal (TM)…

Strain can be used as an effective tool to tune the crystal structure of materials and hence to modify their electronic structures, including topological properties. Here, taking Na3Bi as a paradigmatic example, we demonstrated with…

Based on the symmetry properties of graphene lattice, we derive the effective Hamiltonian of graphene under spatially non-uniform acoustic and optical strains. We show that with the proper selection of the parameters, the obtained…

We investigate the effect of charge carrier interaction with surface optical phonons on the band properties of monolayer black phosphorus induced by polar substrates. We develop an analytical method based on the Lee-Low-Pines theory to…

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 compositional as well as structural asymmetries in Janus transition metal dichalcogenides (J-TMDs) and their van der Waals heterostructures (vdW HSs) induce an intrinsic Rashba spin-splitting. We investigate the variation of band-gaps…

Superconductivity in single-layer graphene has attracted considerable interest. Here, using the determinant quantum Monte Carlo method, we study transitions of superconductivity and magnetism in a monolayer graphene with a special periodic…

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…

The effects of ferroic distortion and biaxial strain on the band gap and band edges of SrTiO$_{3}$ (STO) are calculated using density functional theory and many-body perturbation theory. Anisotropic strains are shown to reduce the gap by…