Berlin 2018 – scientific programme

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DS: Fachverband Dünne Schichten

DS 8: 2D materials (joint session HL/DS)

DS 8.4: Talk

Monday, March 12, 2018, 15:45–16:00, EW 201

high-throughput search of novel 2d materials for electronic and optoelectronic applications — •davide campi, thibault sohier, antimo marrazzo, marco gibertini, nicolas mounet, and nicola marzari — Theory and simulation of materials (THEOS) and national center for computational design and discovery of novel materials (MARVEL), école polytechnique fédéral lausanne, ch-1015, lausanne, switzerland

2D materials provide a novel paradigm and toolbox for materials scientists to discover or engineer new properties and functionalities. However, the handful of 2D materials intensively studied up to now represent only a few of the manifold possibilities. In this work we present the results of an applications-oriented screening that, using state-of-the-art first-principles simulations and automatized high-throughput calculations through the AiiDA platoform[1], identifies new promising candidates for field effect transistors (FET), photocatalytic water splitting and nanoporous crystalline membranes, selected among the hindreds of 2D materials (1844)[2] discovered by performing a "computational exfoliation" of a dataset of more than 100000 bulk parent structures.

[1] G.Pizzi, A.Cepellotti, R.Sabatini, N.Marzari and B.Kozinsky, Comp. Mat. Sci. 111, 218 (2016). [2] N.Mounet, M.Gibertini, P.Schwaller, D.Campi, A.Merkys, A.Marrazzo, T.Sohier, I.E.Castelli, A.Cepellotti, G.Pizzi and N.Marzari, in press (2018).