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

作者机构：State Key Laboratory of Integrated OptoelectronicsKey Laboratory of Automobile Materials of MOECollege of Materials Science and EngineeringJilin UniversityChangchun 130012China 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2023年第40卷第12期

页      面：73-78页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

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 

主　　题：relaxation attributed directions 

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 offer improved mechanical characteristics and hold great potential for applications in nanoscale devices such as sensors,electronic skins,and tissue *** their promising attributes,the availability of 2D materials with NPRs is limited,as most 2D layered materials possess positive Poisson s *** 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 *** investigation reveals that BP,GeS and GeSe exhibit out-of-plane NPRs due to their hinge-like puckered *** 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 ***,our findings unveil V_(2)O_(5) as a novel material with out-of-plane *** 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 ***,our computations demonstrate that Poisson s ratio can be tuned by varying the bilayer structure with distinct stacking modes attributed to interlayer coupling *** 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.