Abstract
The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in molecules. At 10% tensile strain, this monolayer become metallic. It was found that for less than 6.5% of applied stress, the same atomic structure of the equilibrium geometry (0% strain) is maintained; while over 6.5% strain induces a transformation to a structure where the sulfur atoms placed on the top and bottom layer form S2 groups. The localized electron detector function shows the presence of zones of highly electron delocalization extending throughout the Mo central layer. For less than 10% tensile strain, these zones comprise the BCPs and the remainder CPs in separates regions of the space; while for the structures beyond 10% strain, all the critical points are involved in a region of highly delocalized electrons that extends throughout the material. This dissimilar electron localization pattern is like to that previously reported for semiconductors such as Ge bulk and metallic systems such as transition metals bulk.
Highlights
A special attention has been paid to the single layer of the molybdenum sulfide, MoS2, in the recent years.[1]
We have found that this structure is maintained under a tensile strain less than 6.5%, i.e., the monolayer graphs are isomorphic and the pattern of the most delocalized electrons for these structures is like to that reported for elemental semiconductor materials
The sulfur atoms form week bonded S-S groups which assemble about the metals Mo atoms: three S2 groups by each Mo atom
Summary
Yosslen Araya Universidad de Ciencias Aplicadas y Ambientales, UDCA, Facultad de Ciencias, Campus Universitario Norte, Calle 222 No 55-37, Bogota, Colombia (Received 9 August 2017; accepted 31 October 2017; published online 9 November 2017)
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