![]() Differently from regular MD simulations, in the reactive MD ones, the breaking and formation of bonds are described. ![]() We performed fully-atomistic molecular dynamics (MD) simulations using the Stillinger–Weber (SW) potential as implemented by LAMMPS. However, an overall description of their elastic properties and fracture dynamics is still missing. These works promoted substantial advances in understanding the mechanical properties of TMDs. By using density functional theory and reactive molecular dynamic simulations, theoretical studies have predicted Young’s modulus values for single-layer MoS 2, MoSe 2, and MoTe 2 ranging in the intervals 170–250 GPa, 165–185 GPa, and 60–115 GPa, respectively. In these investigations, they experimentally studied a few layers (5–25) of these TMDs species, and Young’s modulus obtained ws approximately 330 GPa, 117 GPa, and 110 GPa for MoS 2, MoSe 2, and MoTe 2, respectively. Significant theoretical and experimental efforts have been employed in understanding the mechanical properties of layered MoS 2, MoSe 2, and MoTe 2 on both 2H and 1T forms. The 1T and 1T’ phases have metallic and semiconducting characteristics, respectively. The octahedral phase 1T can be spontaneously converted into its distorted octahedral phase 1T’. 2H and 1T refer to the hexagonal and trigonal structures, respectively. TMD nanostructures have three different structural arrangements, named 2H, 1T, and 1T’. To further explore the potential of these TMDs species in boosting new advances in the research fields mentioned above, their mechanical properties should be deeply understood. ![]() MoSe 2, in turn, is an indirect bandgap semiconductor (with a bandgap about 1.58 eV ) that has also been widely employed in developing new applications in flat electronics. Particularly, MoS 2 and MoTe 2 monolayers-direct bandgap semiconductors with bandgaps about 1.9 eV and 1.0 eV, respectively-have emerged as promising candidates in replacing gapless graphene to develop novel applications in which semiconducting materials are desired. These materials have received much attention in the fields of biomedicine, optoelectronics, and energy conversion and storage. ![]() TMDs are graphene cognate and possible to be synthesized by applying the same chemical methods usually employed in producing the latter. Each monolayer has a thickness of 6–7 Å and is hexagonally-packed by transition metal atoms sandwiched between two layers of chalcogen atoms. The combination of chalcogen (e.g., S, Se, or Te) and transition metal atoms (typically Mo, W, Nb, Re, Ni, or V) yields more than 40 different materials. They present an MX 2 arrangement, where M is a transition metal, and X is a chalcogen. Transition metal dichalcogenide (TMD) monolayers are atomically thin semiconductors that belong to the family of 2 D nanosheets. ![]()
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