Two-dimensional materials: computational prediction and potential applications 

Speaker: Nicolas Mounet (BE-ABP)

Since the synthesis of graphene – a monoatomic layer of graphite – in 2004, its unique properties and that of similar two-dimensional (2D) materials have attracted a lot of attention. These ultrathin crystalline compounds consisting of one or few atomic layers, have emerged as promising candidates for a number of applications, including next-generation electronic and optoelectronic materials, as well as porous membranes, catalysts, superconductors, topological insulators or ionic conductors. After an introduction to 2D materials and their potential technological applications, we will show how computational predictions can help speeding up progress in this emerging field, by guiding efficiently experimental research. More specifically, we will describe our search for new 2D materials involving the screening of more than 100,000 standard (3D) crystalline structures, thus obtaining a database of 1,825 potential 2D compounds [1]. We will also show how promising materials were spotted thanks to our study. Finally we will describe the computational tools used to perform such high-throughput work, and their applicability to other fields of physics where large scale simulations are involved.

[1]  Mounet, N., Gibertini, M., Schwaller, P., Campi, D., Merkys, A., Marrazzo, A., Sohier, T., Castelli, I. E., Cepellotti, A., Pizzi, G. & Marzari, N. (2018). Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds. Nature nanotechnology, 13(3), 246.


Start time: 2:30 p.m.

Coffee will be served before the seminar, at 02:15 p.m.

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