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Ab initio modelling of MoS2 nano-materials for p ... (No replies)
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One post-doctoral position (24 months) will be opened from 1st October 2018 in the Chemistry Laboratory of ENS Lyon (France) under the co-supervision of Tanguy Le Bahers (ENSL) and Pascal Raybaud (IFPEN) within the Industrial Chair ROAD4CAT involving UdL, ENS Lyon and IFP Energies Nouvelles.
Since the discovery of the ability of TiO2 to dissociate water into O2 and H2 upon irradiation, an impressive amount of work has been devoted to the development of photocatalysts. On that topic, the most important targeted reactions are probably the photo-dissociation of water (water splitting) generating H2 and CO2 photoreduction into alternative fuels or valuable chemicals. Hence, there is a great need of rational approaches to determine and understand how the optoelectronic properties of photocatalysts may be tuned, particularly by nano-structuring effects, to improve the catalytic efficiency.
The aim of this project is to explore, by state of the art DFT modelling, the ability of 2H-MoS2 as semiconductors for photocatalytic applications (water splitting and CO2 reduction). Based on a well-defined methodology (1), this work will involve the simulation of relevant optoelectronic properties (bandgap, exciton binding energy, dielectric constant, band positions…) of MoS2 not only as a bulk material but also as a nano-structured material with tunable size and morphology. In particular, the project will investigate how these key properties depend quantitatively on the MoS2 nano-structures and dopes (2). To go beyond current approaches, the post-doctorate will have to build a protocol of simulation of electron-phonon coupling based on available quantum chemistry codes.
(1) BaQuais, A.; Curutchet A.; Ziani, A.; Ahsaine, H. A.; Sautet, P.; Takanabe, K.; Le Bahers T.; Chem. Mater. 2017, 29, 8679-8689.
(2) Saab, M; Raybaud, P. J. Phys. Chem. C 2016, 120, 10691−10697.
Skills: The candidates must have a good formation in chemical physics and in theoretical chemistry, and good knowledge catalysis. Skills with Gaussian, VASP or CRYSTAL codes will also be appreciated.
Candidates are invited to send a letter of motivation, CV and 2 letters of recommendation to the following contacts: [email protected], [email protected]