Thermodynamic investigation of Metal-Insulator-Transition materials – The case of doped VO2 for smart windows applications

The present post-doc proposal aims to develop a specific thermodynamic database on the V-O-TM (TM=Fe,Cr) system by using the CALPHAD approach. The candidate will conduct experimental campaigns to obtain relevant data to feed the thermodynamic models. The candidate will mostly use the experimental equipment available at the lab (DTA, annealing furnaces, high temperature mass spectrometry, laser heating, SEM-EDS). In addition, the post-doc may participate to combinatorial high-throughput activities led by other laboratory of the Hiway-2-Mat consortium (e.g., ICMCB in Bordeaux), allowing a better connection between the CALPHAD simulation output and the accelerated characterization platform. The thermodynamic database will be then included in the autonomous research routine implemented in the material exploration path.

Cryogenic separation of gas mixture

Phenomenology of in-liquid plasma interactions applied to laser target manufacturing

Influence of laser bandwidth and wavelength on laser plasma instabilities

As part of the Taranis project initiated by Thales and supported by BPI France and in collaboration with numerous scientific partners such as CEA/DAM, CELIA and LULI, work on target design and definition of the laser intended to energy production in direct drive will take place. A prerequisite for this work is to understand the laser-plasma interaction mechanisms that will occur when the laser is coupled with the target. These deleterious mechanisms for the success of fusion experiments can be regulated by the use of so-called “broadband” lasers. In addition, the choice of the laser wavelength used for the target design and the laser architecture must be defined. The objective of the postdoctoral position is to study the growth and evolution of these instabilities (Brillouin, Raman) in the presence of “broadband” lasers both from an experimental and simulation point of view, and thus to be able to define the laser conditions making it possible to reduce these parametric instabilities.

Thermodynamic modelling of protective coating for solid oxide electrolysis cells

In the pursuit of a sustainable energy future, solid oxide electrolysis cells (SOECs) are a highly promising technology for producing clean hydrogen by electrolysis of water at high temperature (between 500 and 850°C). Although high operating temperature offers many benefits (high efficiency and low power consumption), it can lead to degradation of the interconnectors. Coatings are proposed to improve the long-term performance of interconnectors and reduce corrosion problems. The aim is to find the best coating candidates with high thermodynamic stability, high electrical conductivity and low cation diffusivity. In this context, you will join the LM2T team within the DIADEM Project (https://www.diadem.cnrs.fr/2023/03/29/atherm_coat/) for innovative materials.
Your role will be to:
1)Perform thermodynamic simulations using CALPHAD method and Thermo-Calc Software to predict the stability range of a set of coating candidates (e.g. spinel oxides and perovskites) and the possible decomposition reactions in different atmosphere conditions (temperature and oxygen partial pressure). In this step, the candidate will also perform a critical review of the thermodynamic data available in the literature.
2)To couple information obtained from CALPHAD calculations and the thermodynamic database to estimate the thermal expansion and electrical conductivity of the most promising compositions.
The candidate will work closely with the experimental team (ISAS/LECNA and UMR-IPV) producing the coatings to guide future trials and adapt the method to better meet large-scale production needs.

Instrumental development on the Jeol NeoARM TEM for rapid and low-dose mapping of EELS and strain fields

The primary objective of our Post-Doctoral Researcher position is to focus on instrumental development for the NeoARM 200F. Collaborating closely with a research software engineer already familiar with TEM automation, the team will be tasked with the automation of alignment, interface, and data stream processing for the filter and various detectors to enable cutting-edge and valuable applications. The first part of the project will focus on the rapid, precise, low-dose mapping of material strain at the nanometer scale. To achieve this, we are utilizing Nanomegas ASTAR along with other universal scan generators to acquire scanning precession electron diffraction (SPED) data. CEA has a well-established expertise in strain mapping in TEM [e.g., D. Cooper et al., Micron 80 (2016) 145]. Currently, there is a strong desire to advance the boundaries of this technique to generate real-time, high-quality results. Following the complete integration of the NeoARM for strain analysis, we will assess the advantages provided by components such as the TimePix3 detector and energy filtering for diffraction patterns. Simultaneously, the techniques developed for the SPED datasets will be extended other applications such as orientation/phase or electric field mapping. The second part of the project will focus on the TimePix3 detector for electron energy-loss spectroscopy (EELS). In frame-based acquisition mode, the performance of STEM-EELS using the TimePix3 detector will be assessed and highlighted (e.g., simultaneous EELS/EDX tomography). New strategies to enhance the EELS signal-to-noise ratio for direct electron cameras will also be explored. The exploitation of the TimePix3 in event-based mode, including EELS/EDX co-incidence and low-dose, high-speed imaging will also enter into the project as appropriate.

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 and application of TERS/TEPL technique for advanced characterization of materials

TERS/TEPL (Tip-Enhanced Raman Spectroscopy and Tip-Enhanced Photoluminescence) are powerful analytical techniques developed for nanoscale material characterization. The recent acquisition of a unique and versatile TERS/TEPL equipment at PFNC (Nano-characterization Platform) of CEA LETI opens up new horizons for materials characterization. This tool combines Raman spectroscopy, photoluminescence, and scanning probe microscopy. It features multi-wavelength capabilities (from UV to NIR), allowing a wide range of applications and providing unparalleled insights into the composition, structure, and mechanical/electrical properties of materials at nanoscale resolution. The current project aims to develop and accelerate the implementation of the TERS/TEPL techniques at PFNC to fully exploit its potential in diverse ongoing projects at CEA-Grenoble (LETI/LITEN/IRIG) and with its partners.

Crystal plasticity in classical molecular dynamics and mesoscopic upscaling

Thanks to new supercomputer architectures, classical molecular dynamics simulations will soon enter the realm of a thousand billion atoms, never before achieved, thus becoming capable of representing the plasticity of metals at the micron scale. However, such simulations generate a considerable amount of data, and the difficulty now lies in their exploitation in order to extract the statistical ingredients relevant to the scale of "mesoscopic" plasticity (the scale of continuous models).
The evolution of a material is complex, as it depends on lines of crystalline defects (dislocations) whose evolution is governed by numerous mechanisms. In order to feed models at higher scales, the quantities to be extracted are the velocities and lengths of dislocations, as well as their evolution over time. These data can be extracted using specific analysis techniques based on characterization of the local environment ('distortion score', 'local deformation'), a posteriori or in situ during simulation. Finally, machine learning tools can be used to analyze the statistics obtained and extract and synthesize (by model reduction) a minimal description of plasticity for models at higher scales.

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

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