2016/01/01 by Bohayra Mortazavi, B Mortazavi, A Ostadhossein +5 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #2D Materials and Applications #Chemistry #Composite material #Computational chemistry #Engineering physics #Fabrication #Graphene research and applications #Heterojunction #Interatomic potential #Layer (electronics) #MXene and MAX Phase Materials #Materials science #Molecular dynamics #Molybdenum disulfide #Nanotechnology #Optoelectronics #Physics #ReaxFF #cond-mat.mtrl-sci
paper · pdf · doi:10.1039/c6cp03612k
published as Physical Chemistry Chemical Physics 2016, 18 (34), 23695-23701
openalex publication_date 2016/01/01 · openalex created_date 2016/08/23 · arxiv created 2017/03/17 · arxiv updated 2017/04/17 · openalex updated_date 2026/08/05
Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of single-layer heterostructures consisting of semiconducting (2H) and metallic (1T) MoS2 phases. Nonetheless, despite significant technological and scientific interest, there is currently limited information concerning the mechanical properties of these heterostructure systems. This investigation aims at extending our understanding of the mechanical properties of all-MoS2 single-layer structures at room temperature. This goal was achieved by performing extensive classical molecular dynamics simulations using a recently developed ReaxFF force field. We first studied the direction dependent mechanical properties of defect-free 2H and 1T phases. Our modelling results for pristine 2H MoS2 were found to be in good agreement with the experimental tests and first-principles theoretical predictions. We also discuss the mechanical response of 2H/1T single layer heterostructures. Our reactive molecular dynamics results suggest all-MoS2 heterostructures as suitable candidates for providing a strong and flexible material with tuneable electronic properties.