Département Moissan, FR 3203, CNRS-ENSCP, Ecole Nationale Supérieure de Chimie de Paris, 11 Rue Pierre et Marie Curie, 75005 Paris, France

First-principles investigation of the structural and electronic properties of self-assemblies of functional molecules on...

Published in Superlattices and Microstructures

Graphene-based two-dimensional materials have attracted an increasing attention these last years. Among them, the system formed by molecular adsorption on, aim of modifying the conductivity of graphene and make it semiconducting, is of particular interest. We use here hierarchical first-principles simulations to investigate the energetic and electr...