Monday June 28th 2021 at 16:30
Room A, building F
Physics Department UniTS (Piazzale Europa, Via Valerio 2)
Also on Zoom at https://tinyurl.com/2Dseminar (Password: 2Dmat)

Is there really room at the bottom? Novel 2D materials from computational exfoliation
Dr. Antimo Marrazzo (Physics Department, University of Trieste)

Abstract

Since the discovery of graphene in 2004, two-dimensional materials have seen a steady growth in experimental and theoretical efforts, searching for novel physics and functionalities. In this talk, I will present a systematic exploration of all known inorganic materials through first-principles simulations and materials informatics, to identify candidates that could be exfoliated into two-dimensional monolayers. Remarkably, we found about 2000 inorganic compounds that could be exfoliated into novel two-dimensional materials, and recover in the process all known ones, such as graphene, transition-metal dichalcogenides, boron nitride and more. I will start with a pedagogical introduction to van-der-Waals materials and density-functional theory, before discussing the high-throughput approach to computational materials discovery and the subtleties of calculating properties for two-dimensional structures. Then, I will present our portfolio of exfoliable materials and conclude by providing a broad perspective on the promising properties that we are uncovering, with examples targeting electronics and spintronics applications.

The colloquium will last 45 minutes, followed by 15 minutes of discussion.

Looking forward to seeing you there!