Related papers: Ab initio study of flexoelectricity in MXene monol…
Symmetry breaking at surfaces and interfaces and the capability to support large strain gradients in nanoscale systems enable new forms of electromechanical coupling. Here we introduce the concept of quantum flexoelectricity, a phenomenon…
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…
Two-dimensional ferroelectric materials are beneficial for power-efficient memory devices and transistor applications. Here, we predict out-of-plane ferroelectricity in a new family of buckled metal oxide (MO; M: Ge, Sn, Pb) monolayers with…
The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalized MXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: -F, -O and -OH, n = 1, 2,…
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…
Due to the absence of interlayer coupling and inversion symmetry, transition metal dichalcogenide (MX$_2$) semiconductor monolayers exhibit novel properties that are distinctly different from their bulk crystals such as direct optical band…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
A-type antiferromagnetism, with an in-plane ferromagnetic order and the interlayer antiferromagnetic coupling, owns inborn advantages for electrical manipulations but is naturally rare in real materials except in those artificial…
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…
We predict a large in-plane polarization response to bending in a broad class of trigonal two-dimensional crystals. We define and compute the relevant flexoelectric coefficients from first principles as linear-response properties of the…
A phase transition is found in Ti$_3$C$_2$T$_x$ MXene at 350 K, by measuring the complex Young's modulus of self-standing thick films. A step-like softening and increase of the mechanical losses is found below 350 K, indicative of a phase…
We reveal that strong flexoelectric effect of solids can be induced due to the signfi?cant charge migration along the strain gradient direction, which represents a new understanding of the origin of flexoelectricity. Beyond the linear…
This paper develops the equilibrium equations describing the flexoelectric effect in soft dielectrics under large deformations. Previous works have developed related theories using a flexoelectric coupling tensor of mixed material-spatial…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
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…
We report a determination of the complex in-plane dielectric function of monolayers of four transition metal dichalcogenides: MoS2, MoSe2, WS2 and WSe2, for photon energies from 1.5 - 3 eV. The results were obtained from reflection spectra…
Non-conductive materials like rubbers, plastics, ceramics, and even semiconductors have the property of flexoelectricity, which means that they can generate electricity when bent and twisted. However, an irregular shape or a peculiar load…
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…
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…