Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume -, Issue -, Pages -Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp03492a
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Funding
- DoE-ARPA-E OPEN [DE-AR0001066]
- National Science Foundation 2D Crystal Consortium - Material Innovation Platform (2DCC-MIP) under NSF [DMR-1539916]
- NSF-CAREER under NSF [CBET-2042683]
- ATI and Mechanical Engineering Department of the University of Alabama
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In this study, the mechanical characteristics and failure process of tungsten diselenide (WSe2) monolayers with tilted grain boundaries (GBs) were investigated using molecular dynamics simulations. It was found that temperature has a significant effect on the tensile strength and fracture strain of WSe2, and high-angle GBs undergo an interfacial phase transition, reducing the elastic strain energy within the interface.
Transition metal dichalcogenides (TMDCs) are potential materials for future optoelectronic devices. Grain boundaries (GBs) can significantly influence the optoelectronic properties of TMDC materials. Here, we have investigated the mechanical characteristics of tungsten diselenide (WSe2) monolayers and failure process with symmetric tilt GBs using ReaxFF molecular dynamics simulations. In particular, the effects of topological defects, loading rates, and temperatures are investigated. We considered nine different grain boundary structures of monolayer WSe2, of which six are armchair (AC) tilt structures, and the remaining three are zigzag (ZZ) tilt structures. Our results indicate that both tensile strength and fracture strain of WSe2 with symmetric tilt GBs decrease as the temperature increases. We revealed an interfacial phase transition for high-angle GBs reduces the elastic strain energy within the interface at finite temperatures. Furthermore, brittle cracking is the dominant failure mode in the WSe2 monolayer with tilted GBs. WSe2 GB structures showed more strain rate sensitivity at high temperatures than at low temperatures.
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