Regensburg 2019 – scientific programme

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O: Fachverband Oberflächenphysik

O 87: 2D Materials IV: Charge Density Waves and Electronic Properties

O 87.10: Talk

Thursday, April 4, 2019, 17:15–17:30, H25

Ab initio study of environmental stability, reactivity and heterostructures formation in 2D materials. — •Clotilde Cucinotta — Imperial College London

I will discuss strategies and examples on how to address, from a theoretical and computational standpoint, the description of key properties and processes occurring in different layered materials of deep technological interest (BP, TiS2, MoS2). I will illustrate how progress in the understanding of exfoliation, basal plane functionalization, chemical reactivity and heterostructures formation in this new class of materials can be achieved by adopting a comprehensive and concerted approach, i.e. combining multidisciplinary competences of experimental and theoretical research.