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Univ. Paris-Saclay

Sujet de stage / Master 2 Internship

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Theoretical study of graphene electrodes for Molecular Electronics

Contact: DAPPE Yannick, , yannick.dappe@cea.fr, +33 1 69 08 30 32
The main objective of this internship is the theoretical study within the Density Functional Theory (DFT) frame of graphene-based molecular junctions, as well as the understanding of the corresponding electronic transport mechanisms.
Possibility of continuation in PhD: Oui
Deadline for application:30/04/2021

Full description:
Molecular Electronics constitute nowadays a very active field of research, either for fundamental aspects in these new systems which allow exploring new Physics at the atomic scale, than for the possible applications in terms of innovative electronic devices. Indeed, beyond the ability to reproduce silicon based components (diodes, transistors, …), molecules can also bring new types of electric response due to the great number of quantum degrees of freedom, which are tunable according to the considered molecule. Indeed, the quantum nature of these objects as well as the new associated functionalities open fascinating perspectives to build future electronics. Consequently, those new researches have led to important developments in the field of Molecular Electronics, in particular regarding the control and manipulation of electronic transport through a molecular junction. Most of the molecular junctions are based on molecules connected to metallic electrodes (gold, platinum, silver…). However, it has been demonstrated in several occasions that the connection between molecule and electrode has a non negligible influence on the electric conductance of the system. In that manner, recent developments have proposed to make use of new materials like graphene, which is really well-known for its fantastic electric conduction properties, as electrodes for molecular junctions. Hence, it has been observed that the connection to a graphene electrode allows to significantly increase the junction conductance for long molecular chains, and therefore to reduce the energetic cost of such junction.

The main objective of this internship lies in this frame by the theoretical study of asymmetric molecular junctions based on graphene or MoS2, as well as the study of molecular wires lifted off a surface using a STM tip. By using Density Functional Theory (DFT), we will determine the equilibrium configuration of the molecular junction and the corresponding electronic properties, before in a second time to calculate the electronic transport from the obtained structures, using a Keldysh-Green formalism. The purpose will be to understand the mechanism of conductance increase with respect to classical junctions, and to compare them to existing experimental results. The different expected behaviorsin those systems allow to study the Physics of electronic transport at the atomic scale, and could be exploited for the conception of new devices at the single molecule scale.
Technics/methods used during the internship:
Density Functional Theory (DFT), Green Keldysh formalism for non-equilibrium transport, tight-binding model

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