High-throughput searches for novel 2D and 1D materials

ORAL

Abstract

Low-dimensional materials have emerged as promising candidates for next-generation applications in the fields of electronics, optoelectronics and energy storage. In a previous study [1] we performed an extensive high-throughput screening of experimentally known inorganic materials, identifying more than 1800 compounds exfoliable into novel two-dimensional monolayers. Thanks to the inclusion of new structures obtained from an additional experimental database, new versions of the original sources and a refined screening procedure, we have added 1200 candidates to our portfolio. We also completed a broad characterization of their properties, focusing on relevant descriptors for field-effect applications, superconductivity and photocatalysis. Finally, using a similar screening procedure, we identified more than 800 1D or quasi-1D wires that could be isolated from their vdW-bonded parents. Despite being less studied that 2D monolayers, 1D wires are likely to show promising performances in many applications. Thanks to the use of the AiiDA (http://aiida.net) platform, all the calculations are stored in a searchable, reproducible and readily shared form via the Materials Cloud (http://www.materialscloud.org) portal.
[1] N. Mounet, et al, Nat. Nanotechnol. 13, 246 (2018).

*NCCR Marvel
SNF

–

Presenters

  • Davide Campi

    • THEOS, EPFL

Authors

  • Davide Campi

    • THEOS, EPFL

  • Nicolas Mounet

    • THEOS, EPFL

  • Marco Gibertini

    • THEOS, EPFL
    • University of Modena & Reggio Emilia
    • University of Modena and Reggio Emilia

  • Antimo Marrazzo

    • THEOS, EPFL

  • Thibault Sohier

    • THEOS, EPFL
    • University of Liege

  • Giovanni Pizzi

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland
    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
    • Materials Engineering, EPFL
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne