title: Computational study of phononic resonators and waveguides in monolayer transition metal dichalcogenides.
abstract: Using molecular dynamics and semi-empirical potentials, large scale transition metal dichalcogenides monolayers (TMDM) were examined. The focus of the study was the modification of the phonon spectrum of TMDMs by engineering substitutional defects to produce phononic resonators and waveguides on the atomic scale. The resonant frequencies of the aforementioned structures can be tuned by applying tensile or compressive stresses. The TMDMs exhibited wide phononic band gaps (PBG) in their phonon spectrum because they consist of atoms with quite different atomic masses. The PBG from the present semi-empirical calculations were found to be in reasonable agreement with previous ab initio calculations. The problem is very broad since many varieties of TMDMs (with or without defects) can be made. The present study focused on MX2composites with M being Mo or W and X being S or Se. The most interesting behavior was found in WS2with substitutional defects of either S ↔ Se or W ↔ Mo.
authors.affiliation: Department of Materials Science, University of Patras, GR-26504 Patras, Greece. sigalas@upatras.gr.
authors.forename: A
authors.initials: A
authors.lastname: Konstantopoulou
authors.affiliation: School of Chemical Engineering, National Technical University of Athens (NTUA), GR-15780 Athens, Greece.
authors.forename: A P
authors.initials: AP
authors.lastname: Sgouros
authors.affiliation: Department of Materials Science, University of Patras, GR-26504 Patras, Greece. sigalas@upatras.gr.
authors.forename: M M
authors.identifier: http://orcid.org/0000-0002-8921-5547
authors.initials: MM
authors.lastname: Sigalas