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Electronic structure and transport in the graphene/MoS2 heterostructure for the design of a field-effect transistor
CNRS - CEA Saclay, Gif-sur-Yvette
Service de Physique de l'Etat Condense (UMR 3680 CNRS - CEA Saclay)
Condensed Matter Physics Nanotechnology Computer Science and IT 
Full Description:

Graphene is one of the most promising materials for future electronics. Due to its specific bandstructure, its charge carrier mobility is very important, in addition to its thermal conductivity and its high mechanical resistance. Therefore, these properties open the way to the elaboration of graphene based electronic devices like field-effect transistors (FET).
The design of graphene-based FET goes through the elaboration of heterostructures where graphene is associated to other materials in order to create interface Schottky barrier.
For example, MoS2 represents an interesting candidate for the creation of such new heterostructure. However, this heterostructure equilibrium is ruled by van der Waals interactions, as there exist in supramolecular chemistry, graphitic materials (graphene, carbon nanotubes, …) or biological membranes for example. The modeling of such interactions is of high fundamental interest to determine the interface electronic properties.

From the last numerical developments to describe van der Waals interactions in the frame of Density
Functional Theory (DFT), this PhD aims at studying different possible configurations of graphene/MoS2 heterostructures. To characterize these properties, we will proceed to electronic density (DOS) and charge transfer calculations as well as current determination perpendicular to the interface from a Keldysh-Green formalism implemented in DFT.

Moreover, this system could be refined or modulated by considering graphene/MoS2 multilayers (sandwich-like systems) or atom or molecules intercalation to modulate the graphene electronic
properties. This PhD lies in the fields of Quantum Mechanics, Solid State and electronic transport, and deals with hot topics like the description of van der Waals interaction at the microscopic level, electronic transport calculation at the interfaces and graphene electronics. These topics are very promising, and the development and use of competitive numerical tools will ensure a strong background for future career to the candidate.

Finally, the group where we propose the PhD has a well established knowledge in such theoretical methods, and works in strong collaboration with experimentalists from the laboratory, which
creates an ideal frame for the development of this work. The group is also involved in many international collaborations.


Large Current Modulation and Spin-Dependent
Tunneling of Vertical Graphene/MoS2 Heterostructures. 

N. Myoung, K. Seo, S. J. Lee, and G. Ihm, ACS Nano. 8, 7021 (2013). 

Charge injection through single and double carbon bonds. 

G. Schull, Y.J. Dappe, C. González, H. Bulou and R. Berndt, Nanoletters
11, 3142 (2011).

Intermolecular interactions in density functional theory: application to Carbon Nanotubes and

Y.J. Dappe, J. Ortega and F. Flores, Physical Review B 79, 165409 (2009).



Posted on: 06 March 2015Deadline to apply: 30 June 2015Start Date: 01 October 2015 Duration: 36 months
The Fund category is CEA and the salary is 15-20k€ annual gross
Doctoral School is Waves and matter in the Ile-de-France Region.

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