Effect of Structural Phases on Mechanical Properties of Molybdenum Disulfide
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Version of Record (VoR)
Author(s)
Yengejeh, Sadegh Imani
Liu, Junxian
Kazemi, Seyedeh Alieh
Wen, William
Wang, Yun
Year published
2020
Metadata
Show full item recordAbstract
Molybdenum disulfide (MoS2) is a promising layer-structured material for use in many applications due to its tunable structural and electronic properties in terms of its structural phases. Its performance including efficiency and durability is often dependent on its mechanical properties. To understand the effects of the structural phase on its mechanical properties, a comparative study on the mechanical properties of bulk 2H, 3R, 1T, and 1T′ MoS2 was conducted using the first-principles density functional theory. Since considerable applications of MoS2 are developed through strain engineering, the impact of the external ...
View more >Molybdenum disulfide (MoS2) is a promising layer-structured material for use in many applications due to its tunable structural and electronic properties in terms of its structural phases. Its performance including efficiency and durability is often dependent on its mechanical properties. To understand the effects of the structural phase on its mechanical properties, a comparative study on the mechanical properties of bulk 2H, 3R, 1T, and 1T′ MoS2 was conducted using the first-principles density functional theory. Since considerable applications of MoS2 are developed through strain engineering, the impact of the external pressure on its mechanical properties was also considered. Our results suggest a strong relationship between the mechanical properties of MoS2 and the structural symmetry of its crystal. Accordingly, the impacts of the external pressure on the mechanical properties of MoS2 also greatly vary with respect to the structural phases. Among all of the considered phases, the 2H and 3R MoS2 have a larger bulk modulus, Young’s modulus, shear modulus, and microhardness due to their higher stability. Conversely, 1T and 1T′ MoS2 are less strong. As such, 1T and 1T′ MoS2 can be a better candidate for strain engineering.
View less >
View more >Molybdenum disulfide (MoS2) is a promising layer-structured material for use in many applications due to its tunable structural and electronic properties in terms of its structural phases. Its performance including efficiency and durability is often dependent on its mechanical properties. To understand the effects of the structural phase on its mechanical properties, a comparative study on the mechanical properties of bulk 2H, 3R, 1T, and 1T′ MoS2 was conducted using the first-principles density functional theory. Since considerable applications of MoS2 are developed through strain engineering, the impact of the external pressure on its mechanical properties was also considered. Our results suggest a strong relationship between the mechanical properties of MoS2 and the structural symmetry of its crystal. Accordingly, the impacts of the external pressure on the mechanical properties of MoS2 also greatly vary with respect to the structural phases. Among all of the considered phases, the 2H and 3R MoS2 have a larger bulk modulus, Young’s modulus, shear modulus, and microhardness due to their higher stability. Conversely, 1T and 1T′ MoS2 are less strong. As such, 1T and 1T′ MoS2 can be a better candidate for strain engineering.
View less >
Journal Title
ACS Omega
Volume
5
Issue
11
Copyright Statement
© 2020 American Chemical Society. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
Subject
Environmental sciences
Chemical engineering
Materials engineering
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
TOTAL-ENERGY CALCULATIONS