Related papers: Strain induced bang-gap engineering in layered $\t…
In this work we show, by means of a density functional theory formalism, that the simple physical contact between hydrogen terminated boron nitride surfaces gives rise to a metallic interface with free carries of opposite sign at each…
We demonstrate the crossover from indirect- to direct band gap in tensile-strained germanium by temperature-dependent photoluminescence. The samples are strained microbridges that enhance a biaxial strain of 0.16% up to 3.6% uniaxial…
We performed a first-principles study of the electronic behavior of a 2D hexagonal boron phosphide monolayer (2D-h-BP). The system was deformed isotropically by applying a simultaneous tensile strain along the a and b crystal axes. We…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
In twisted bilayer graphene (TBG) devices, local strains frequently coexist and intertwine with the twist-angle-dependent moir\'e superlattice, significantly influencing the electronic properties of TBG, yet their combined effects remain…
Topological phase transition is a hot topic in condensed matter physics and computational material science. Here, we investigate the electronic structure and phonon dispersion of the two-dimensional (2D) platinum ditelluride ($PtTe_2$)…
Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-B\"{u}ttiker approach for ballistic transport…
We reveal by first-principles calculations that the interlayer binding in a twisted MoS2/MoTe2 heterobilayer decreases with increasing twist angle, due to the increase of the interlayer overlapping degree, a geometric quantity describing…
This study delves into the interaction between a monolayer of molybdenum disulfide (MoS$_2$) and a single Perylene Orange (PO) molecule, representative of inorganic and organic semiconductor materials, respectively. Investigation of the…
Due to the distinguished properties offered by different structural phases of monolayer MoS2, phase engineering design are urgently required for achieving switchable structural phase. Strain engineering is widely accepted as a clean and…
Monolayer TaIrTe$_4$ has emerged as an attractive material platform to study intriguing phenomena related to topology and strong electron correlations. Recently, strong interactions have been demonstrated to induce strain and dielectric…
Two-dimensional transition metal dichalcogenides show great potential as promising thermoelectric materials due to their lower dimensionality, the unique density of states and quantum confinement of carriers. The effect of mechanical strain…
We present ab initio calculations on the effect of in-plane equi-biaxial strain on the structural and electronic properties of hypothetical graphene-like GaN monolayer (ML-GaN). It was found that ML-GaN got buckled for compressive strain in…
Germanium is a strong candidate as a laser source for silicon photonics. It is widely accepted that the band structure of germanium can be altered by tensile strain so as to reduce the energy difference between its direct and indirect band…
We report from first principles, the possibility of reversible onset of topological insulator(TI) phase in heavier hydrogenated Xenes (Xane), namely, germanane and stanane, exclusively through in-plane electro-mechanical actuation. It is…
The recent experimental synthesis of 2D graphitic C3N5 has attracted lot of interests in its electronic and optical properties and its comparison with other graphitic C3N4 and C3N3. To this end, we performed DFT calculations using more…
Materials with strong electronic correlations host remarkable -- and technologically relevant -- phenomena such as magnetism, superconductivity and metal-insulator transitions. Harnessing and controlling these effects is a major challenge,…
Interlayer coupling can significantly influence the physical properties of layered transition metal compounds. The superconductivity in layered Mo$_2$C systems, belonging to the emergent family of MXene, has garnered considerable attention.…
Single-layer MoS2 is a direct-gap semiconductor whose electronic band structure strongly depends on the strain applied to its crystal lattice. While uniaxial strain can be easily applied in a controlled way, e.g., by bending of a flexible…
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…