Chemical reactivity of van der waals heterostructures graphene/BN in realistic environments by first-principles methods

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Type d'offre: 
Thèse de Doctorat
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Doctoral Project 2018



Chemical reactivity of van der waals heterostructures graphene/BN in realistic environments

by first-principles methods



For more than a decade, 2D materials and its prototypical example – the semi-metallic C atomic plane called graphene – have revolutionized the rational design of smart and sustainable materials for future electronics and more recently catalysis and nanofluidics. Soon after the graphene boom, other alternative 2D crystals have emerged like the insulator hexagonal boron nitride called h-BN. Interestingly h-BN and graphene layers display differential properties like friction [1] and surface charging in aqueous media [2,3], that invoke the intimate electronic structure [4]. This opens the route to design novel heterostructures made from graphene and h-BN either in planar or vertical configurations. The latter heterostructure would lead to a van der waals bilayer which chemical reactivity remains largely unexplored : this is the major goal of this project.


Hence using state-of-the-art Density Functional Theory (DFT) tools we will investigate the chemical reactivity of stacked graphene/BN bilayer embedded into different environnements : in UHV epitaxed to a Pt surface and in aqueous solvent containing ions.


The DFT simulations in the condensed phase will be fed with dedicated nanofluidic experiments performed in the Micromegas group led by L. Bocquet, in the ENS Physics department, The project will also involve the collaboration with Jorg Kröger, TU Ilmenau who is characterizing the electronic structure of the stacked layers onto a metal substrate by means of low T Scanning Tunneling Microscope (STM).


Candidates should have an expertise in quantum chemistry methods, a taste for informatics and a great interest for the experiments. Please send your complete CV and all grades and the name of two referees you have worked with during your studies to the email contact below.


The phD position is funded by the ERC advanced grand SHADOCKS led by L. Bocquet, with no teaching duty. However some vacations at ENS and Sorbonne Université would be available during the three years.



[1] Nigues A. , Siria A. , Bocquet L.Vincent P., Poncharal P., Nature Materials (2014)

[2] Siria A, Poncharal P, Biance A-L, Fulcran R, Blase X, Purcell S T, Bocquet L, Nature (2013).

[3] Secchi E, Niguès A, Jubin L, Siria A, Bocquet L, Physical Review Letters (2016).

[4] Grosjean B, Péan C, Siria A, Bocquet L, Vuilleumier R, Bocquet M-L, Journal of Physical

Chemistry Letters (2016).




Hosting Team : Pole Physicochimie théorique , laboratoire PASTEUR UMR7182,

Ecole Normale Supérieure, 24 rue Lhomond,75005 PARIS

Direct Supervisor : Marie-Laure Bocquet

Position : DR CNRS

Tél / Tel : 0144322447

E-mail :



Unité de rattachement: 
UMR 8640
Equipe de rattachement 8640: 
Physico-chimie Théorique