Related papers: Transversal flexoelectric coefficients for fifty s…
We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their two principal directions using Kohn-Sham density functional…
We present a novel formulation for calculating the transversal flexoelectric coefficient of nanostructures at finite deformations from first principles. Specifically, we introduce the concept of \emph{radial polarization} to make the…
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the…
Low-dimensional (LD) transition metal dichalcogenides (TMDs) in the form of nanoflakes, which consist of one or several layers, are the subject of intensive fundamental and applied research. Due to the size-induced transition from a bulk to…
We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-five select TMD nanotubes, we perform symmetry-adapted DFT…
Flexoelectricity is a form of electromechanical coupling that has recently emerged because, unlike piezoelectricity, it is theoretically possible in any dielectric material. Two-dimensional (2D) materials have also garnered significant…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
Due to their combination of mechanical stiffness and flexibility, two-dimensional (2D) materials have received significant interest as potential electromechanical materials. Flexoelectricity is an electromechanical coupling between strain…
Building on recent developments in electronic-structure methods, we define and calculate the flexoelectric response of two-dimensional (2D) materials fully from first principles. In particular, we show that the open-circuit voltage response…
We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS$_3$, and As$_2$S$_3$ monolayers as representative examples, we perform Kohn-Sham…
Because of the flexoelectric effect, dielectric materials usually polarize in response to a strain gradient. Soft materials are good candidates for developing large strain gradient because of their good deformability. However, they always…
Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. This effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While…
We derive the complete flexoelectric tensor, including electronic and lattice-mediated effects, of an arbitrary insulator in terms of the microscopic linear response of the crystal to atomic displacements. The basic ingredient, which can be…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in…
Optical and electrical properties of two-dimensional transition metal dichalcogenides (TMDCs) grown by chemical vapor deposition (CVD) are strongly determined by their microstructure. Consequently, the visualization of spatial structural…
2D Ferroelectric materials are promising for designing low-dimensional memory devices. Here, we explore strain tunable ferroelectric properties of group-IV monochalcogenides MX (M=Ge, Sn; X=S, Se) and their potential application in lateral…
In recent years, a lot of scientific research effort has been put forth for the investigation of Transition Metal Dichalcogenides (TMDC) and other Two Dimensional (2D) materials like Graphene, Boron Nitride. Theoretical investigation on the…