相关论文: Strain-induced semiconductor to metal transition i…
Mo$X_2$ ($X$=S or Se) is a semiconductor family with two-dimensional structure. And a recent calculation predicted the superconductivity in electron doped MoS$_2$ monolayer. In this work, the electronic structure and lattice dynamics of…
Biaxial strain effects on electronic structures and thermoelectric properties of monolayer $\mathrm{PtTe_2}$ are investigated by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC) for the electron part and GGA for…
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…
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…
The transition-metal dichalcogenides (TMD) MoS2 and WS2 show remarkable electromechanical properties. Strain modifies the direct band gap into an indirect one, and substantial strain even induces an semiconductor-metal transition. Providing…
We report that an external electric field applied normal to bilayers of transition-metal dichalcogenides TX2, M = Mo, W, X = S, Se, creates significant spin-orbit splittings and reduces the electronic band gap linearly with the field…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
Manipulation of spin-polarized electronic states of two-dimensional (2D) materials under ambient conditions is necessary for developing new quantum devices with small physical dimensions. Here, we explore spin-dependent electronic…
Recently, two-dimensional monolayer MoSi2N4 with hexagonal structure was successfully synthesized in experiment (Hong et al 2020 Science 369, 670). The fabricated monolayer MoSi2N4 is predicted to have excellent mechanical properties.…
Materials combining electrically switchable ferroelectricity and tunable topological states hold significant promise for advancing both foundamental quantum phenomena and innovative device architectures. Here, we employ first-principles…
Two-dimensional (2D) layered materials provide an ideal platform for engineering electronic and optical properties through strain control because of their extremely high mechanical elasticity and sensitive dependence of material properties…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
In light of the rise of transition metal dichalcogenides as 2D semiconductors for device applications, band engineering becomes very important from an application point of view. In many of these materials, such as the canonical example of…
With the advances in low dimensional transition metal dichalcolgenides (TMDCs) based metal oxide semiconductor field effect transistor (MOSFET), the interface between semiconductors and dielectrics has received considerable attention due to…
In this computational work based on density functional theory we study the electronic and electron transport properties of asymmetric multi-layer MoSSe junctions, known as Janus junctions. Focusing on 4-layer systems, we investigate the…
Exploring how mechanical strain can modify the magnetic properties of low-dimensional structures is one of the priorities of straintronics, an area in condensed matter physics. It has been proven by calculating the parameters of magnetic…
Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator -- Change in chemical potential can induce a transition from a metal to a band insulator; strong…
By combining {\it ab initio} calculations and experiments we demonstrate how the band gap of the transition metal tri-chalcogenide TiS$_3$ can be modified by inducing tensile or compressive strain. We show by numerical calculations that the…
Strain provides an effective means to tune the electrical properties while retaining the native chemical composition of the material. Unlike three-dimensional solids, two-dimensional materials withstand higher levels of elastic strain…
In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…