Applications are invited for 2 fully funded 3-years PhD position to work on the electronic structure modeling of porous coordination polymers starting on October 1st 2017.

topic 1: Computational study of MOFs for an efficient carbon capture

Metal-organic frameworks (MOFs) are coordination polymers composed by organic molecules, called ligands or linker, that connect metallic center forming a 3D porous materials.

We propose to design novel families of MOFs whose high affinity for CO2 can be modified under light treatment or high temperature, so that adsorption and desorption are performed each at the most convenient conditions. The idea is that
the high heat of adsorption will allow for a large uptake, while the lower affinity for CO2 upon light or temperature treatment will allow for a lower regeneration energy and therefore a lower energy penalty. The work will involve the understanding of the mechanism by which experimentally synthesized photoactive materials composed by azo-benzene functionalized metal-organic frameworks are capable to selectively adsorb certain gases, in particular CO2 over N2. This will involve the study of the thermodynamics of gas uptake as well as the study of the isomerization mechanism of the light sensitive molecule attached to the MOF. Due to the poor performance of these already-synthesized materials, we seek to predict how these should be modified in order to enhance the efficiency of the separation process. We will also study spin crossover MOFs with the goal of computationally designing MOFs whose affinity for CO2 (choise of metallic nodes and ligands) and the properties of the spin crossover transition (temperature, hysteresis) make them good candidate for efficient carbon capture materials.

The PhD candidate will learn to use several methods for this project, i.e. DFT, TDDFT, GW/BSE and classical molecular dynamics and Monte Carlo methods. The thesis will be performed at the SIMaP laboratory (http://simap.grenoble-inp.fr/) in Grenoble (France) under the supervision of Roberta Poloni, CNRS, (http://www.robertapoloni.com/) but the PhD candidate is expected to interact also with other researchers involved, Claudio Attaccalite, CNRS, (http://www.attaccalite.com/ Marseille, France) and Li-Chiang Lin (OSU, https://cbe.osu.edu/people/lin.2645).

The applicants should have a University degree in physics, chemistry, materials science, engineering or similar.

To apply please send an application cover letter explaining briefly your motivation and interest in this position to [email protected], also a CV including the transcript of your undergraduate degree, and name and e-mail address of two academic referees.

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topic 2: Computational design of ultra-low k MOFs

The project aims at computationally designing advanced dielectrics for microelectronics. For several decades, silica-based insulators have been developed and optimised to both insulate the metal interconnections and avoid parasitic effects like crosstalk induced by capacitive coupling. The key magnitude for the latter phenomenon is the dielectric constant (k-value) that has been reduced down to 2.3-2.5 by tuning the chemistry and porosity of these insulators. Because of the continuous device miniaturisation, the trade-off between k-value, stiffness, leakage, integration process,… gets more and more difficult to obtain with these historical materials.
We propose to develop a new strategy for the design of novel ultra-low-k candidate materials by combining computational and experimental studies. Specifically, we propose to study Metal-Organic Frameworks (MOFs) since their extraordinary chemical tunability and porosity will allow to explore a myriad of materials whose density, topology and chemistry can be fine-tuned in order to design a material with a specific dielectric constant in the ultra-low range (2.0<k<2.5).
Most of the work will be performed using ab initio calculations: both the ionic and electronic contributions to the “static” k-value will be computed using density functional perturbation theory for a large number of promising MOFs in order to develop a new model that can relate the dielectric properties of a MOF material to its topology and bonding information. This will allow us to make predictions and to provide a strategy for the design of promising candidates with ultra-low-k and good mechanical properties which will guide future synthesis efforts.

The PhD candidate will work under the supervision of Roberta Poloni, CNRS researcher (http://www.robertapoloni.com/) at the SIMaP laboratory (http://simap.grenoble-inp.fr/) in Grenoble (France) and in collaboration with Jihan Kim at KAIST (http://cbe.kaist.ac.kr/ab-1110-5). The student is expected to use several computational methods (DFPT, GW/BSE), to be able to code, and to strongly interact with the experimental group led by Fabien Volpi at SIMaP, INPG ([email protected]).

The applicants should have a University degree in physics, chemistry, materials science, engineering or similar.

To apply please send an application cover letter explaining briefly your motivation and interest in this position to [email protected], also a CV including the transcript of your undergraduate degree, and name and e-mail address of two academic referees.