Related papers: Ab initio study of flexoelectricity in MXene monol…
We calculate transversal flexoelectric coefficients along the principal directions for fifty select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups…
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 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…
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…
Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with…
Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se).…
Low dimensional ferroelectrics are highly desired for applications and full of exotic physics. Here a functionalized MXene Hf$_2$CF$_2$ monolayer is theoretically studied, which manifests a nonpolar to polar transition upon moderate biaxial…
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…
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 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…
MXenes are an emerging class of 2D materials of interest in applications ranging from energy storage to electromagnetic shielding. MXenes are synthesized by selective etching of layered bulk MAX phases into sheets of 2D MXenes. Their…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
The electronic and thermoelectric properties of one to four monolayers of MoS$_{2}$, MoSe$_{2}$, WS$_{2}$, and WSe$_{2}$ are calculated. For few layer thicknesses,the near degeneracies of the conduction band $K$ and $\Sigma$ valleys and the…
We elucidate the flexoelectricity of materials in the high strain gradient regime, of which the underlying mechanism is less understood. By using the generalized Bloch theorem, we uncover a strong flexoelectric-like effect in bent thinfilms…
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…
Flexoelectricity, inherent in all materials, offers a promising alternative to piezoelectricity for nanoscale actuation and sensing. However, its widespread application faces significant challenges: differentiating flexoelectric effects…
As emerging atomically ultrathin metal compounds, MXenes show great promise for catalysts and nanoelectronics applications due to the abundant surface terminations and high metallic conductivity. However, the tendency of the interlayer…
Based on first-principles calculations, the evolution of the electronic and magnetic properties of transition metal dihalides MX$_2$ (M= V, Mn, Fe, Co, Ni; X = Cl, Br, I) is analyzed from the bulk to the monolayer limit. A variety of…
The flexoelectric behaviors of solids under high strain gradient can be distinct from that under low strain gradient. Using the generalized Bloch theorem, we investigate theoretically the transversal flexoelectric effects in bent MgO…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…