Single-layer $1T'$-MoS$_2$ under electron irradiation from $ab$ $initio$ molecular dynamics

Michele Pizzochero; Oleg V. Yazyev

doi:10.1088/2053-1583/aab279

paper

Single-layer $1 T^{'}$ -MoS $_{2}$ under electron irradiation from $ab$ $ini t i o$ molecular dynamics

arXiv:1804.04599 · doi:10.1088/2053-1583/aab279

Abstract

Irradiation with high-energy particles has recently emerged as an effective tool for tailoring the properties of two-dimensional transition metal dichalcogenides. In order to carry out an atomically-precise manipulation of the lattice, a detailed understanding of the beam-induced events occurring at the atomic scale is necessary. Here, we investigate the response of $1 T^{'}$ -MoS $_{2}$ to the electron irradiation by $ab$ $ini t i o$ molecular dynamics means. Our simulations suggest that an electron beam with energy smaller than 75 keV does not result in any knock-on damage. The displacement threshold energies are different for the two nonequivalent sulfur atoms in $1 T^{'}$ -MoS $_{2}$ and strongly depend on whether the top or bottom chalcogen layer is considered. As a result, a careful tuning of the beam energy can promote the formation of ordered defects in the sample. We further discuss the effect of the electron irradiation in the neighborhood of a defective site, the mobility of the sulfur vacancies created and their tendency to aggregate. Overall, our work provides useful guidelines for the imaging and the defect engineering of $1 T^{'}$ -MoS $_{2}$ using electron microscopy.

8 pages, 5 figures

Single-layer $1 T^{'}$ -MoS $_{2}$ under electron irradiation from $ab$ $ini t i o$ molecular dynamics

Abstract

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Single-layer 1T′-MoS2​ under electron irradiation from ab initio molecular dynamics

Abstract

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Cited by in corpus (2)

Single-layer $1 T^{'}$ -MoS $_{2}$ under electron irradiation from $ab$ $ini t i o$ molecular dynamics