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DS: Fachverband Dünne Schichten
DS 35: 2D Materials and their Heterostructures II (joint session DS/HL/O)
DS 35.3: Vortrag
Donnerstag, 19. März 2020, 10:00–10:15, CHE 89
Characterization and Stability of Janus TiXY (X/Y= S, Se, and Te) Monolayers — Aybey Mogulkoc1, Yesim Mogulkoc1, Seymur Jahangirov2, and •Engin Durgun2 — 1Department of Physics, Ankara University, 06100, Ankara, Turkey — 2UNAM and Institute of Materials Science and Nanotechnology, Bilkent University, 06800, Ankara, Turkey
The addition of third element to binary 2D structures can lead to superior properties, hence extensive analyses on the characterization of such systems are required to reveal their full potential. In this study, we examine the structural, mechanical, electronic, thermal, and optical properties of TiXY (X/Y= S, Se, and Te) monolayers by using first-principles techniques. The stability of 1T and 2H-phases are revealed by phonon spectrum analysis and molecular dynamics simulations. Following the investigation of the mechanical response, electronic structures are examined together with partial density of states analysis. While monolayers of 1T-TiXY are found to be semimetals, monolayers of 2H-TiXY are semiconductors with indirect band gap. The optical spectrum is obtained by calculating the imaginary dielectric function and is correlated with the electronic structure. The variation of heat capacity with temperature is investigated and low/high temperature response is shown. Finally, possible structural distortions are also taken into account and charge density wave transition in 1T-TiSeS due to Peierls instability is demonstrated. Our results not only reveal the stable Janus monolayers of TiXY but they also point out these systems as promising candidates for nanoscale applications.