Thibault Sohier (CNRS, Montpellier)

Date: Fri. December 3rd, 2021, 12:45 pm-1:45 pm
Location: Foldy Room, Rockefeller 221 and via Zoom

Michelson Postdoctoral Prize Lecture 4

2D materials discovery and design

With the tools discussed in the previous lectures, we can now aim at materials discovery and design.
Thanks to the combination of high-performance computing resources and software for the management of high-throughput calculations, one can now study thousands of materials in relatively short timescales. Databases of material properties computed from first-principles have flourished over the past few years. After introducing a database of around 2000 2D materials found to be exfoliable from existing 3D compounds, I will discuss how one can investigate complex mechanisms such as electron-phonon scattering on the scale of many materials. In particular, a high-accuracy and automated method was developed to compute mobilities by solving the Boltzmann transport equation. I will discuss the discovery of high-mobility materials, and how the large and diverse amount of data generated can be exploited to analyze general trends and devise systematic ways to engineer electron-phonon scattering.