Negative Poisson's Ratios of Layered Materials by First-Principles High-Throughput Calculations  

作　　者：赵汉章 蔡雨欣 梁兴昊 周琨 邹洪帅 张立军 Hanzhang Zhao;Yuxin Cai;Xinghao Liang;Kun Zhou;Hongshuai Zou;Lijun Zhang(State Key Laboratory of Integrated Optoelectronics,Key Laboratory of Automobile Materials of MOE,College of Materials Science and Engineering,Jilin University,Changchun 130012,China)

机构地区：[1]State Key Laboratory of Integrated Optoelectronics,Key Laboratory of Automobile Materials of MOE,College of Materials Science and Engineering,Jilin University,Changchun 130012,China

出　　处：《Chinese Physics Letters》2023年第12期73-78,共6页中国物理快报（英文版）

基　　金：supported by the National Key Research and Development Program of China(Grant No.2022YFA1402500);Calculations were performed in part at High-Performance Computing Center,Jilin University。

摘　　要：Auxetic two-dimensional(2D)materials,known from their negative Poisson's ratios(NPRs),exhibit the unique property of expanding(contracting)longitudinally while being laterally stretched(compressed),contrary to typical materials.These materials offer improved mechanical characteristics and hold great potential for applications in nanoscale devices such as sensors,electronic skins,and tissue engineering.Despite their promising attributes,the availability of 2D materials with NPRs is limited,as most 2D layered materials possess positive Poisson's ratios.In this study,we employ first-principles high-throughput calculations to systematically explore Poisson's ratios of 40 commonly used 2D monolayer materials,along with various bilayer structures.Our investigation reveals that BP,GeS and GeSe exhibit out-of-plane NPRs due to their hinge-like puckered structures.For 1T-type transition metal dichalcogenides such as M X_(2)(M=Mo,W;X=S,Se,Te)and transition metal selenides/halides the auxetic behavior stems from a combination of geometric and electronic structural factors.Notably,our findings unveil V_(2)O_(5) as a novel material with out-of-plane NPR.This behavior arises primarily from the outward movement of the outermost oxygen atoms triggered by the relaxation of strain energy under uniaxial tensile strain along one of the in-plane directions.Furthermore,our computations demonstrate that Poisson's ratio can be tuned by varying the bilayer structure with distinct stacking modes attributed to interlayer coupling disparities.These results not only furnish valuable insights into designing 2D materials with a controllable NPR but also introduce V_(2)O_(5) as an exciting addition to the realm of auxetic 2D materials,holding promise for diverse nanoscale applications.

关 键 词：RELAXATION attributed DIRECTIONS 

分 类 号：TB34[一般工业技术—材料科学与工程] O469[理学—凝聚态物理]