Related papers: Strain-induced gap modification in black phosphoru…
A theoretical study of the band gap reduction under tensile stress is performed and validated through experimental measurements. First-principles calculations based on density functional theory (DFT) are performed for uniaxial stress…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…
Among the different strategies used to induce the opening of a band gap in graphene, one common practice is through chemical doping. While a gap may me opened in this way, disorder-induced scattering is an unwanted side-effect that impacts…
Using first-principles full-potential density functional calculations, we predict that mechanically tunable band-gap is realizable in ZnS monolayer in graphene-like honeycomb structure by application of in-plane homogeneous biaxial strain.…
Two-dimensional materials with strong bandstructure anisotropy such as black phosphorus BP have been identified as attractive candidates for logic application due to their potential high carrier velocity and large density-of-states.…
This paper investigates strain effects on the electronic and optical properties of monolayer GaSe using first-principles calculations. The deformation significantly alters energy dispersion, band gap, and the band edge states of GaSe. The…
Black phosphorus (BP) offers considerable promise for infrared and visible photonics. Efficient tuning of the bandgap and higher subbands in BP by modulation of the Fermi level or application of vertical electric fields has been previously…
This work presents how first-principles simulations validated through experimental measurements lead to a new accurate prediction of the expected Raman shift as a function of strain in silicon. Structural relaxation of a strained primitive…
We control the electronic structure of the silicon-vacancy (SiV) color-center in diamond by changing its static strain environment with a nano-electro-mechanical system. This allows deterministic and local tuning of SiV optical and spin…
We analyze the effect of tensional strain in the electronic structure of graphene. In the absence of electron-electron interactions, within linear elasticity theory, and a tight-binding approach, we observe that strain can generate a bulk…
We present a model of the electronic properties of monolayer transition-metal dichalcogenides based on a tight binding approach which includes the effects of strain and curvature of the crystal lattice. Mechanical deformations of the…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
Strain, both naturally occurring and deliberately engineered, can have a considerable effect on the structural and electronic properties of 2D and layered materials. Uniaxial or biaxial heterostrain modifies the stacking arrangement of…
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…
Black phosphorus (BP) has recently emerged as a promising narrow band gap layered semiconductor with optoelectronic properties that bridge the gap between semi-metallic graphene and wide band gap transition metal dichalcogenides such as…
Strain engineering has emerged as a powerful tool to modify the optical and electronic properties of two-dimensional crystals. Here we perform a systematic study of strained semiconducting transition metal dichalcogenides. The effect of…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
Complex quantum coupling phenomena of halide perovskites are examined through ab-initio calculations and exact diagonalization of model Hamiltonians to formulate a set of fundamental guiding rules to engineer the bandgap through strain. The…
The effect of strain on the magnetic order and band structure of single-layer CrAsS$_4$ has been investigated by first-principles calculations based on density functional theory. We found that single-layer CrAsS$_4$ was an antiferromagnetic…
Modern electronics rely on devices whose functionality can be adjusted by the end-user with an external 'knob'. A new tuning knob to modify the band gap of black phosphorus has been experimentally demonstrated.