High-throughput search, characterization and engineering of novel 2D and 1D materials.

Campi D., Mounet N., Gibertini M., Pizzi G., Marzari N.
  Venerdì 16/09   09:00 - 13:30   Aula D - Marianna Ciccone   II - Fisica della materia   Presentazione
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 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. More recently we start exploring how the properties of these materials can be engineered by controlled layering, strain and functionalizations. 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.