Mechanical Impacts of Random Defects in Monolayer MoS2 by Stochastic Finite Element Modeling

doi:10.1021/acsanm.4c06999

	Mechanical Impacts of Random Defects in Monolayer MoS2 by Stochastic Finite Element Modeling
	Chu, Liu1 ; de Cursi, Eduardo Souza 2; Ji, Qingqing1
	2025
发表期刊	ACS APPLIED NANO MATERIALS (IF:5.3[JCR-2023],5.4[5-Year])
EISSN	2574-0970
卷号	8 期号:8
发表状态	已发表
DOI	10.1021/acsanm.4c06999
摘要	Randomly distributed sulfur vacancy defects (VS) in monolayer molybdenum disulfide (MoS2) are inevitable that affect the mechanical and electronic properties of the two-dimensional material. Conventional first-principles modeling, however, can hardly capture the randomness of such defects, which is anticipated to be closely related to realistic properties. In this work, the impacts of random VS defects have been explored by a large-scale stochastic finite element model based on Monte Carlo sampling. The computation provides probability distributions of the strain energy, sum of squared displacements, and equivalent elastic modulus, which are delicately shaped by the preset VS concentration. The former two manifest concurrent and evident discrete distribution at low concentrations, but the discreteness smears out at a critical concentration of >3%. Interestingly, the discreteness is absent for the equivalent elastic modulus distribution and only peak shifts occur. Importantly, the elastic properties of MoS2 deteriorate by up to 53.29% with only 5% sulfur vacancies, highlighting the crucial role of defects in mechanical reliability. This work hence provides an essential numerical perspective in understanding the mechanical properties affected by random atomic defects and paves the way for realizing ultrathin nanoelectromechanical systems. © 2025 American Chemical Society.
关键词	Layered semiconductors Molybdenum disulfide Stochastic models Equivalent elastic modulus Finite element modelling (FEM) Mechanical impacts Mechanical reliability MoS 2 Property Stochastic finite element model Stochastic finite elements Sulfur vacancies Two-dimensional materials
URL	查看原文
收录类别	EI ; SCI
语种	英语
资助项目	National Natural Science Foundation of China[12102203]
WOS研究方向	Science & Technology - Other Topics ; Materials Science
WOS类目	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:001423420300001
出版者	American Chemical Society
EI入藏号	20250717888090
EI主题词	Strain energy
EI分类号	1202.1 Probability Theory ; 1301.1.1 Mechanics ; 202.3.3 Molybdenum and Alloys ; 712.1.2 Compound Semiconducting Materials
原始文献类型	Article in Press
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/490311
专题	物质科学与技术学院物质科学与技术学院_PI研究组_纪清清组
通讯作者	Chu, Liu; Ji, Qingqing
作者单位	1.School of Physical Science and Technology, ShanghaiTech University, Shanghai; 201210, China; 2.Département Mécanique, Institut National des Sciences Appliquées de Rouen, Rouen; 76801, France
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Chu, Liu,de Cursi, Eduardo Souza,Ji, Qingqing. Mechanical Impacts of Random Defects in Monolayer MoS2 by Stochastic Finite Element Modeling[J]. ACS APPLIED NANO MATERIALS,2025,8(8).
APA	Chu, Liu,de Cursi, Eduardo Souza,&Ji, Qingqing.(2025).Mechanical Impacts of Random Defects in Monolayer MoS2 by Stochastic Finite Element Modeling.ACS APPLIED NANO MATERIALS,8(8).
MLA	Chu, Liu,et al."Mechanical Impacts of Random Defects in Monolayer MoS2 by Stochastic Finite Element Modeling".ACS APPLIED NANO MATERIALS 8.8(2025).