Details
| Original language | English |
|---|---|
| Pages (from-to) | 157-164 |
| Number of pages | 8 |
| Journal | Extreme Mechanics Letters |
| Volume | 22 |
| Early online date | 6 Jun 2018 |
| Publication status | Published - Jul 2018 |
| Externally published | Yes |
Abstract
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like; solar cells, photocatalysis, lithium-ion batteries, nanoelectronics, and electrocatalysis. Similar to graphene and other 2D materials, the physical and chemical properties of MoS2 can be tuned by the chemical functionalization and defects. In this investigation, our objective is to explore the mechanical properties of single-layer MoS2 functionalized by the hydrogen atoms. We moreover analyze the effects of different types of defects on the mechanical response of MoS2 at the room temperature. To investigate these systems, we conducted reactive molecular dynamics simulations using the ReaxFF forcefield. We demonstrate that an increase in the hydrogen adatoms or defects contents significantly affects the critical mechanical characteristics of MoS2; elastic modulus, tensile strength, stretchability and failure behavior. Our reactive molecular dynamics results provide useful information concerning the mechanical response of hydrogenated and defective MoS2 and the design of nanodevices.
Keywords
- 2D materials, Defects, Hydrogen adsorption, Mechanical properties, ReaxFF
ASJC Scopus subject areas
- Chemical Engineering(all)
- Bioengineering
- Chemical Engineering(all)
- Chemical Engineering (miscellaneous)
- Engineering(all)
- Engineering (miscellaneous)
- Engineering(all)
- Mechanics of Materials
- Engineering(all)
- Mechanical Engineering
Sustainable Development Goals
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In: Extreme Mechanics Letters, Vol. 22, 07.2018, p. 157-164.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets
T2 - Reactive molecular dynamics simulation
AU - Hasanian, Mostafa
AU - Mortazavi, Bohayra
AU - Ostadhossein, Alireza
AU - Rabczuk, Timon
AU - van Duin, Adri C.T.
N1 - Funding information: BM and TR greatly acknowledge the financial support by European Research Council for COMBAT project (Grant number 615132 ). AO and ACTvD acknowledge support from National Science Foundation (NSF) grants DMR 1462980 and MIP/DMR-1539916 .
PY - 2018/7
Y1 - 2018/7
N2 - Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like; solar cells, photocatalysis, lithium-ion batteries, nanoelectronics, and electrocatalysis. Similar to graphene and other 2D materials, the physical and chemical properties of MoS2 can be tuned by the chemical functionalization and defects. In this investigation, our objective is to explore the mechanical properties of single-layer MoS2 functionalized by the hydrogen atoms. We moreover analyze the effects of different types of defects on the mechanical response of MoS2 at the room temperature. To investigate these systems, we conducted reactive molecular dynamics simulations using the ReaxFF forcefield. We demonstrate that an increase in the hydrogen adatoms or defects contents significantly affects the critical mechanical characteristics of MoS2; elastic modulus, tensile strength, stretchability and failure behavior. Our reactive molecular dynamics results provide useful information concerning the mechanical response of hydrogenated and defective MoS2 and the design of nanodevices.
AB - Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like; solar cells, photocatalysis, lithium-ion batteries, nanoelectronics, and electrocatalysis. Similar to graphene and other 2D materials, the physical and chemical properties of MoS2 can be tuned by the chemical functionalization and defects. In this investigation, our objective is to explore the mechanical properties of single-layer MoS2 functionalized by the hydrogen atoms. We moreover analyze the effects of different types of defects on the mechanical response of MoS2 at the room temperature. To investigate these systems, we conducted reactive molecular dynamics simulations using the ReaxFF forcefield. We demonstrate that an increase in the hydrogen adatoms or defects contents significantly affects the critical mechanical characteristics of MoS2; elastic modulus, tensile strength, stretchability and failure behavior. Our reactive molecular dynamics results provide useful information concerning the mechanical response of hydrogenated and defective MoS2 and the design of nanodevices.
KW - 2D materials
KW - Defects
KW - Hydrogen adsorption
KW - Mechanical properties
KW - ReaxFF
UR - http://www.scopus.com/inward/record.url?scp=85049071564&partnerID=8YFLogxK
U2 - 10.1016/j.eml.2018.05.008
DO - 10.1016/j.eml.2018.05.008
M3 - Article
AN - SCOPUS:85049071564
VL - 22
SP - 157
EP - 164
JO - Extreme Mechanics Letters
JF - Extreme Mechanics Letters
ER -