相关论文: Strain induced bang-gap engineering in layered $\t…
The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first principles calcula- tions within the framework of density…
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…
Recently, a number of new two-dimensional (2D) materials based on puckered phosphorene and arsenene have been predicted with moderate band gaps, good absorption properties and carrier mobilities superior to transition metal dichalcogenides.…
The influence of an external electric field on single-layer transition-metal dichalcogenides TX2 with T = Mo, W and X = S, Se (MoWSeS) have been investigated by means of density-functional theory within two-dimensional periodic boundary…
Few-layer GaSe is one of the latest additions to the family of 2D semiconducting crystals whose properties under strain are still relatively unexplored. Here, we study rippled nanosheets that exhibit a periodic compressive and tensile…
Atomically thin films of III-VI post-transition metal chalcogenides (InSe and GaSe) form an interesting class of two-dimensional semiconductor that feature strong variations of their band gap as a function of the number of layers in the…
The increase of a thermoelectric material's figure of merit (ZT value) is limited by the interplay of the transport coefficients. Here we report the greatly enhanced thermoelectric performance of a ZrS2 monolayer by the biaxial tensile…
In the emerging world of twisted bilayer structures, the possible configurations are limitless, which enables for a rich landscape of electronic properties. In this paper, we focus on twisted bilayer transition metal dichalcogenides (TMDCs)…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
The structural and electronic properties of $A$TiO$_3$ ($A$=Ca, Sr, Ba) have been investigated under strain-free situation and with realistic constraints using first-principles calculations. We endeavored to find out the interplay between…
It has been predicted that application of a strong electric field perpendicular to the plane of bilayer graphene can induce a significant band gap. We have measured the optical conductivity of bilayer graphene with an efficient electrolyte…
Two-dimensional group IV transition-metal dichalcogenides have encouraging thermoelectric applications since their electronic and lattice properties can be manipulated with strain. In this paper, we report the thermoelectric parameters such…
We study the effects of heterostrain on moir\'e bands in twisted bilayer graphene and bilayer transition metal dichalcogenide (TMD) systems. For bilayer graphene with twist angle near $1^\circ$, we show that heterostrain significantly…
The strain-induced magnetism is observed in single-layer MoS2 with atomic single vacancies from density functional calculations. Calculated magnetic moment is no less than 2muB per vacancy defect. The straininduced band gap closure is…
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…
Dynamic second-order nonlinear susceptibilities, $\chi^{(2)}(2\omega,\omega,\omega)\equiv \chi^{(2)}(\omega)$, are calculated here within a fully first-principles scheme for monolayered molybdenum dichalcogenides, $2H$-MoX$_2$ (X=S,Se,Te).…
Restructuring of electronic spectrum in a buckled silicene monolayer under some applied voltage between its two sublattices and in presence of certain impurity atoms is considered. A special attention is given to formation of localized…
Understanding the topological aspects of the band structure of solids has fundamentally changed our appreciation of their properties. The layered, van der Waals transition-metal pentatelluride ZrTe$_5$ has proven on numerous occasions to be…
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…
We explore the electronic structure and topological phase diagram of heterostructures formed of graphene and ternary bismuth tellurohalide layers. We show that mechanical strain inherently present in fabricated samples could induce a…