Simulation of semimetal nanowires
The candidate’s mission will be:
• Simulation using ab-initio tools of the structure of bismuth nanowire bands of different diameters (from 1 nm to 10 nm).
• Extraction of parameters as effective masses, density of states, band offsets for these nanowires.
• Implementation of these parameters in a NEGF simulator to simulate bismuth nanowire transistors with variable diameter.
• Ab-initio simulation of the bismuth-dielectric nanowire interface and study of various elements of chemical passivation.
• This work will be done in collaboration with LETI / DCOS / SCME / LSIM (Philippe Blaise)
• The candidate will interact with an experimental team that will produce the simulated devices and will help to supervise one or more doctoral students, in collaboration with IMEP.
• The candidate will interact with the LTM to help predict the properties of the grid bismuth-insulator interface and implement the IMEP results in the simulator.
Wireless biological sensor using 2D materials (Graphene , Molybdenium disulfide)
The main goal of the post-doctoral position is the fabrication of a biological sensor using 2D materials and that can be remotely addressed thanks to a RF antenna simultaneously fabricated alongside the biosensor.
The post-doctoral associate will be in charge of the fabrication and characterization of the prototype. Starting from well-designed modelling, he/she will first establish a design architecture for the sensor and RF antenna. Once designed and sized, the post-doctoral associate will adapt existing transfer protocol of 2D materials to develop an innovative fabrication process for the sensor. He/she will then fabricate the first prototypes of the sensors. Consecutively he/she will validate first the remote addressing of the sensor via the RF antenna. Secondly he/she will lead biodétection tests to assess the sensitivity of the fabricated sensors. Finally, he/she will try to integrate Transition Metal Di-chalcogenides 2D materials (such as MoS2) to graphene sensors inside a hybrid 2D materials biological sensor. The goal here will be to boost operational sensitivity.
Charge to spin conversion in HgTe topological insulators
The intrinsic spin-momentum locking of Dirac fermions at the surface or interface of topological insulators opens the path towards novel spintronic effects and applications.
Strained HgTe/CdTe is a model topological insulator and a very good candidate to design and demonstrate new spintronic devices exploiting the very large charge to spin conversion efficiency expected for such 2D systems. This postdoc position aims at realizing the first demonstration of the direct charge to spin conversion in topological HgTe nanostructures and use this demonstration as a building block for spin based logic elements.
Modeling silicon-on-insulator quantum bits
Quantum information technologies on silicon have raised an increasing interest over the last five years. CEA is pushing forward its own original platform based on the “silicon-on-insulator” (SOI) technology. The information is stored in the spin of carrier(s) trapped in quantum dots, which are etched in a thin silicon film and are controlled by metal gates. SOI has many assets: the patterning of the thin film can produce smaller, hence more scalable qubits; also, the use of the silicon substrate beneath as a back gate provides extra control over the quantum bits (qubits).
Many aspects of the physics of silicon spin qubits are still poorly understood. It is, therefore, essential to complement the experimental activity with state-of-the-art modeling. For that purpose, CEA is actively developing the "TB_Sim" code. The aims of this 2-year post-doctoral position are to model spin manipulation and readout in SOI qubits, and to model decoherence and relaxation at the atomistic scale using TB_Sim. This modeling work will be strongly coupled to the experimental activity in Grenoble. The candidate will have access to experimental data on state-of-the-art devices.
Electric field and ab initio simulations, application to RRAM
Since several years, LETI/DCOS is engaged in a simulation effort of microscopic phenomena at the heart of oxide-based RRAM operation (made of HfO2, Ta2O5, Al2O3). The correct description of an external electric field applied to a MIM device (Metal-Insulator-Metal) is now possible thanks to two methods one by an orbital separation approach [1] the other by using the non equilibrium green function formalism [2]. In this work, we propose to develop and to handle these methods by combining already existing simulation approaches. The main goal is to study the degradation mechanisms of an oxide by following the oxygen atoms movements coupled directly to the applied external electric field. These mechanisms are not known and this study will support the optimization and characterization efforts already engaged at LETI on RRAM functional prototypes. The targeted simulations tools are SIESTA for the DFT part, and TB_SIM for the electronic transport part.
[1] S. Kasamatsu et al., « First principle calculation of charged capacitors under open-circuit using the orbital separation approach, PRB 92, 115124 (2015)
[2] M. Brandbyge et al., « Density functional method for nonequilibrium electron transport », PRB 65, 165401 (2002)
Evolution of the surface layers resulting from the physico-chemical interactions between low pH concrete and clays: experiments and modeling
The design of an industrial facility for storage of radioactive wastes in geological environment is an important issue taken into account in the French nuclear energy sector. In this context the cementitious materials are an important (packages, structures).
The main objective of the proposed study is to characterize alterations of the materials in the concrete-clay interfaces, caused by chemical exchanges. At the current stage, a comprehensive approach was initiated taking into account simultaneously the chemistry of the storage site and concrete considered for this application, based on commercial cements or innovative binders (low pH) formulated specifically. On these low pH materials in particular, questions remain as to their mineralogical and microstructural evolution. An experimental program (dedicated testing, microscopic characterization), supplemented by digital simulations, will increase the essential knowledge for use of these materials.
This project will involve both of the specialists of cementitious materials of the CEA, and researchers at the laboratory Hydrasa of the University of Poitiers.
Crystalline materials for the selective extraction of monovalent metal cations: understanding the link between the crystalline structure and the selectivity
The selective extraction of monovalent metal cations from aqueous solutions have complex compositions is a key step in many energy-related fields. In this work, specific adsorbents for Cs, to decontaminate effluents produced by the nuclear industry, and for Li, to extract this strategic metal for the development of batteries, will be studied. Due to their modularity in terms of porosity and structure, crystalline oxides (as zeolites) are promising for the selective extraction of such cations. With a view to understand the role of their microstructure on their sorption/desorption performances and mechanisms, identify the selective sorption sites within these crystal structures is crucial.
For that purpose, the objective of this research work is, on the one hand, to synthesize crystal structures allowing the selective sorption of Cs or Li. Then, by using fine characterization techniques at the atomic scale as well as structures reconstruction effort, we will identify the location of selective sorption sites within these materials and, in this way, better understand their sorption mechanisms and properties.
For this post-doctoral position, we are looking for a PhD in material science with strong skills in synthesis and characterization of crystalline materials by X-ray diffraction. Experience in the study of crystalline oxides, such as zeolites, would be an advantage.
Development of innovative metal contacts for 2D-material field-effect-transistors
Further scaling of Si-based devices below 10nm gate length is becoming challenging due to the control of thin channel thickness. For gate length smaller than 10nm, sub-5nm thick Si channel is required. However, the process-induced Si consumption and the reduction of carrier mobility in ultrathin Si layer can limit the channel thickness scaling. Today, the main contenders that allow the extension of the roadmap to ultra-scaled devices are 2D materials, particularly the semiconducting transition metal dichalcogenides (TMD). Due to their unique atomically layered structure, they offer improved immunity to short-channel-effects in comparison to usual Si-based field-effect-transistors (FETs). This makes them very attractive for the application of more-Moore electronics.
However, the scalability of MOSFET device and the introduction of new material make source and drain contact a major issue. If many efforts have been made, in the past years, to reduce Fermi level pinning and Schottky barrier height, for many, these approaches are not industrially scalable. The main objective of this work is then to propose an in-depth understanding of electrical contact characteristics (based on different material) to identify the lowest contact resistance. The processes involved, offering an optimal contact resistance, must be compatible with wafer-scale processing for an integration in our 200/300mm advanced CMOS platform. The post-doc will in-depth study mechanisms enabling the formation of small contact resistances (between MoS2 and metal). It will have to identify the most promising contact material and to develop the associated deposition processes (ALD/PVD). Finally, electrical characterization of contact will be performed to qualify both material and interfaces enabling optimal operation of future 2D FETs
3D sequential integration
3D integration is currently under great investigation because it offers a solution to keep increasing transistor density while relaxing the constraint on the transistor’s dimension and it eases the co integration of highly heterogeneous technologies compared to a planar scheme.
3D sequential integration offers the possibility of using the third-dimension potential: two stacked layers can be connected at the transistor scale. This contrasts with 3D parallel integration, which is limited to connecting blocks of a few thousand transistors. However, its implementation faces the challenge of being able to process a high performance top transistor at low temperature in order to preserve the bottom FET from any degradation, as the stacked FETs are fabricated sequentially.
Modelling of interstitial cluster evolution in bcc metals after helium implantation
Under irradiation, structural materials inside nuclear reactors undergo changes in mechanical properties, which result from the formation of point defect clusters, such as cavities (clusters of vacancies) and interstitial dislocation loops (clusters of self-interstitial atoms). Understanding the formation processes of such clusters is thus of prime importance. Recently, three-dimensional interstitial clusters, known as C15 clusters, have been shown theoretically to be highly stable in iron [1]. In order to detect such clusters experimentally, an idea is to make them grow, as shown for dislocation loops after helium implantation [2].
This approach will be carried out experimentally in various bcc metals in the framework of the ANR project EPigRAPH, in collaboration with Chimie ParisTech, GEMaC and LPS.
In this project, the following modelling tasks will be performed by the postdoc:
- DFT calculations will be done to obtain the energetic properties of point defects and point defect clusters in the bcc metals envisaged in the project.
- These data will then be used to parameterize a kinetic model based on cluster dynamics [3]. This formalism is particularly well adapted to simulate the evolution of point defect clusters over long physical times.
The modelling work will be performed in close collaboration with another postdoc working on the experimental part.
[1] M. C. Marinica, F. Willaime, J.-P. Crocombette, Phys. Rev. Lett. 108 (2012) 025501
[2] S. Moll, T. Jourdan, H. Lefaix-Jeuland, Phys. Rev. Lett. 111 (2013) 015503
[3] T. Jourdan, G. Bencteux, G. Adjanor, J. Nucl. Mater. 444 (2014) 298