Vibrational and mechanical properties of two dimensional monolayer materials

Date: 26 September 2017

Venue: University of Antwerp - Campus Groenenborger - Room U.244 - Groenenborgerlaan 171 - 2020 Antwerpen (route: UAntwerpen, Campus Groenenborger)

Time: 4:00 PM - 5:00 PM

Organization / co-organization: Condensed Matter Theory

Short description: Condensed Matter Theory seminar presented by Dr M. Yagmurcukardes

Layered materials exhibit different properties when they are thinned down to a few monolayers. Following the successful isolation of graphene in 2004, there has been a rapid increase in the number of studies focusing on other novel two dimensional (2D) materials such as hexagonal Boron Nitride (BN), transition metal dichalcogenides (TMDs), post transition metal chalcogenides (PTMCs), and in-plane anisotropic monolayers (Re-dichalcogenides and blackphosphorus). In addition to their electronic, optical, and magnetic properties, mechanical properties of 2D materials are of fundamental importance. Measurements of elastic constants of 2D materials are still challenging. Therefore, theoretical investigation of the mechanical properties is particularly important. Moreover, investigation of Raman spectra of these materials requires a through understanding of their vibrational properties. In these regards, we investigate the electronic, and mechanical properties of in-plane anisotropic monolayer of ReS2 and its fully-hydrogenated structure by means of first-principles calculations based on density functional theory (DFT). In addition, the effect of biaxial strain on the vibrational properties of novel 2D materials through their off-resonant Raman activities is investigated. Our findings will be useful to clarify several issues related to the experiments of novel 2D materials.


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