Effect of point and grain boundary defects on the mechanical behavior of monolayer MoS2 under tension via atomistic simulations

Abstract

Negative differential resistance and effect of defects and deformations in MoS2 armchair nanoribbon metaloxide-semiconductor field effect transistor Atomistic simulation is used to study the structure and energy of defects in monolayer MoS 2 and the role of defects on the mechanical properties of monolayer MoS 2 . First, energy minimization is used to study the structure and energy of monosulfur vacancies positioned within the bottom S layer of the MoS 2 lattice, and 60 symmetric tilt grain boundaries along the zigzag and armchair directions, with comparison to experimental observations and density functional theory calculations. Second, molecular dynamics simulations are used to subject suspended defect-containing MoS 2 membranes to a state of multiaxial tension. A phase transformation is observed in the defect-containing membranes, similar to prior work in the literature. For monolayer MoS 2 membranes with point defects, groups of monosulfur vacancies promote stress-concentration points, allowing failure to initiate away from the center of the membrane. For monolayer MoS 2 membranes with grain boundaries, failure initiates at the grain boundary and it is found that the breaking force for the membrane is independent of grain boundary energy. V C 2014 AIP Publishing LLC.

Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation

“…However, as a material for real applications, a comprehensive understanding of mechanical properties plays a crucial role [12][13][14]. Mechanical properties of semiconducting MoS 2 films have been studied both experimentally [15,16] and theoretically [17][18][19][20][21][22][23]. Nevertheless, to the best of our knowledge, mechanical responses of all-MoS 2 heterostructures have been studied neither theoretically nor experimentally.…”

Structural, mechanical and electronic properties of in-plane 1T/2H phase interface of MoS2 heterostructures

“…16,17 Former studies suggested that the grain boundaries of the 2H monolayer MoS 2 have important effects on the electronic, magnetic and transport properties. [24][25][26][27] Similar with that of grain boundaries, the 1T/2H phase interface are supposed to be connected with many physical properties. Moreover, in order to reliably design future low-dimensional devices based on the 1T/2H MoS 2 heterostructures, many issues should be clarified before realize its full applications.…”

Effects of line defects on spin-dependent electronic transport of zigzag MoS2 nanoribbons

“…13,14 In addition to the native defects unintentionally introduced during growth, defects may also be produced deliberately at the postgrowth stage. [15][16][17] There are various types of structural defects in MoS 2 , such as point defects, 13 dislocations, 18 grain boundary, 19 or topological. 20 The point defect is one of the native defects which have been studied both in experiment 13 and theory.…”