Dataset Information

Semiconducting SN2 monolayer with three-dimensional auxetic properties: a global minimum with tetracoordinated sulfurs.

ABSTRACT: Designing new two-dimensional (2D) materials, exploring their unique properties and diverse potential applications are of paramount importance to condensed matter physics and materials science. In this work, we predicted a novel 2D SN2 monolayer (S-SN2) by means of density functional theory (DFT) computations. In the S-SN2 monolayer, each S atom is tetracoordinated with four N atoms, and each N atom bridges two S atoms, thus forming a tri-sublayer structure with square lattice. The monolayer exhibits good stability, as demonstrated by the moderate cohesive energy, all positive phonon modes, and the structural integrity maintained through 10 ps molecular dynamics simulations up to 1000 K. It is an indirect-bandgap semiconductor with high hole mobility, and the bandgap can be tuned by changing the thickness and external strains (the indirect-bandgap to direct-bandgap transition occurs when the biaxial tensile strain reaches 4%). Significantly, it has large Young's modulus and three-dimensional auxetic properties (both in-plane and out-of-plane negative Poisson's ratios). Therefore, the S-SN2 monolayer holds great potential applications in electronics, photoelectronics and mechanics.

SUBMITTER: Li F

PROVIDER: S-EPMC7423189 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Semiconducting SN2 monolayer with three-dimensional auxetic properties: a global minimum with tetracoordinated sulfurs.

Li Fengyu F Lv Xiaodong X Gu Jinxing J Tu Kaixiong K Gong Jian J Jin Peng P Chen Zhongfang Z

Nanoscale 20190918 1

Designing new two-dimensional (2D) materials, exploring their unique properties and diverse potential applications are of paramount importance to condensed matter physics and materials science. In this work, we predicted a novel 2D SN2 monolayer (S-SN2) by means of density functional theory (DFT) computations. In the S-SN2 monolayer, each S atom is tetracoordinated with four N atoms, and each N atom bridges two S atoms, thus forming a tri-sublayer structure with ...[more]

PMID: 31531446

Similar Datasets

Project description:Many biological processes involve the collective generation and transmission of mechanical stresses across cell monolayers. In these processes, the monolayer undergoes lateral deformation and bending because of the tangential and normal components of the cell-generated stresses. Monolayer stress microscopy (MSM) methods have been developed to measure the intracellular stress distribution in cell monolayers. However, current methods assume plane monolayer geometry and neglect the contribution of bending to the intracellular stresses. This work introduces a three-dimensional (3D) MSM method that calculates monolayer stress from measurements of the 3D traction stresses exerted by the cells on a flexible substrate. The calculation is carried out by imposing equilibrium of forces and moments in the monolayer, subject to external loads given by the 3D traction stresses. The equilibrium equations are solved numerically, and the algorithm is validated for synthetic loads with known analytical solutions. We present 3D-MSM measurements of monolayer stress in micropatterned islands of endothelial cells of different sizes and shapes. These data indicate that intracellular stresses caused by lateral deformation emerge collectively over long distances; they increase with the distance from the island edge until they reach a constant value that is independent of island size. On the other hand, bending-induced intracellular stresses are more concentrated spatially and remain confined to within one to two cell lengths of bending sites. The magnitude of these bending stresses is highest at the edges of the cell islands, where they can exceed the intracellular stresses caused by lateral deformations. Our data from nonpatterned monolayers suggests that biomechanical perturbations far away from monolayer edges also cause significant localized alterations in bending tension. The localized effect of bending-induced stresses may be important in processes like cellular extravasation, which are accompanied by significant normal deflections of a cell monolayer (i.e., the endothelium) and require localized changes in monolayer permeability.

Dataset Information

Semiconducting SN2 monolayer with three-dimensional auxetic properties: a global minimum with tetracoordinated sulfurs.

Publications

Semiconducting SN<sub>2</sub> monolayer with three-dimensional auxetic properties: a global minimum with tetracoordinated sulfurs.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets