Related papers: Ab initio study of flexoelectricity in MXene monol…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…
The intrinsic weak and highly non-local dielectric screening of two-dimensional materials is well known to lead to high sensitivity of their optoelectronic properties to environment. Less studied theoretically is the role of free carriers…
Recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, so called MXenes, has brought new opportunity to materials science and technology. This review highlights the…
In this Chapter we provide an overview of the current first-principles perspective on flexoelectric effects in crystalline solids. We base our theoretical formalism on the long-wave expansion of the electrical response of a crystal to an…
Two-dimensional transition metal dichalcogenides (MX2)/metal oxide heterostructures have shown unique physical properties, making them promising materials for various applications ranging from photocatalysis to solar energy conversion.…
We study the effect of Coulomb interaction between charge carriers on the properties of graphene monolayer, assuming that the strength of the interaction is controlled by the dielectric permittivity of the substrate on which the graphene…
We calculate the elastic properties of Janus transition metal dichalcogenide (TMD) nanotubes using first principles Kohn-Sham density functional theory (DFT). Specifically, we perform electronic structure simulations that exploit the cyclic…
The objective of this work is to study the effects of charge redistribution, applied layer-normal electric fields, applied strain, and layer engineering on the band alignment of Black Phosphorus (BP)/Molybdenum disulphide (MoS2)…
Tuning physical properties of transition metal dichalcogenide (TMD) monolayers by strain engineering have most widely studied, and recently Janus TMD monolayer MoSSe has been synthesized. In this work, we systematically study biaxial strain…
We use a first-principles density functional theory approach to calculate the shift current and linear absorption of uniformly illuminated single-layer Ge and Sn monochalcogenides. We predict strong absorption in the visible spectrum and a…
We perform a bidimensional Stokes experiment in an active cellular material: an autonomously migrating monolayer of Madin-Darby Canine Kidney (MDCK) epithelial cells flows around a circular obstacle within a long and narrow channel,…
We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge density distortions induced by atomic displacements, even for ferroelectric or piezoelectric…
We screen 4784 stable monolayers from the Computational 2D Materials Database (C2DB) and identify 57 ferromagnetic (FM) and 67 antiferromagnetic (AFM) compounds that should exhibit linear magnetoelectric (ME) effects. Using density…
We investigate the electronic band structure of graphene on a series of two-dimensional magnetic transition-metal phosphorus trichalcogenide monolayers, MPX$_3$ with M={Mn,Fe,Ni,Co} and X={S,Se}, with first-principles calculations. A…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…
Using \textit{ab initio} methodology, we reveal a strain-mediated approach to precisely tune the magnetoelectric coupling and spin-driven emergent polarization of NiX$_2$ (X = I, Br) monolayers. In the absence of strain, these systems…
We address the sliding thermodynamics of van der Waals-bonded bilayers by the continuum elasticity theory. We attribute the robustness of the ferroelectricity recently observed in h-BN and WTe2 bilayers to large monolayer in-plane…
MXenes, a family of 2D transition metal compounds, have emerged as promising materials due to their unique electronic properties and tunable surface chemistry. However, the translation of these nanoscale properties into macroscopic devices…
Emergent phenomena driven by electronic reconstructions in oxide heterostructures have been intensively discussed. However, the role of these phenomena in shaping the electronic properties in van der Waals heterointerfaces has hitherto not…
The properties of MXenes, a new group of quasi-two-dimensional d-metal carbide or nitride nanomaterials derived by chemical exfoliation from the MAX phases, can be very sensitive to the presence of surface functional groups. Herein, the…