Role of tilt grain boundaries on the structural integrity of WSe2 monolayers

Nuruzzaman Sakib, Shiddartha Paul, Nadire Nayir, Adri C.T. van Duin, Sara Neshani, Kasra Momeni

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


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.

Original languageEnglish (US)
JournalPhysical Chemistry Chemical Physics
Issue number18
StatePublished - 2022

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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