PhD offer | Computational design of novel 2D perovskite materials for energy applications: Electronic structure and Interfaces from first-principles

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A full-time PhD position is available in the department of Inorganic Theoretical Chemistry (CTI) at the Institute of Chemical Sciences of Rennes (ISCR, University of Rennes 1) for a talented and ambitious student. The position is fully funded within the framework of the ‘Chaire de Recherche – Rennes Metropole’.

Owing to both the rapidly increasing global demand for energy and the dramatic environmental impact of fossil fuels, the development of efficient strategies for discovering novel materials for energy generation has become a top scientific priority. Within the proposed PhD project, we want to pursue two distinct research directions. At first the candidate will investigate the discovery and design of novel energy materials. To do so, the project targets to look at the structural, electronic and optical properties of the two-dimensional (2D) counterparts (i.e. Ruddlesden-Popper and Dion-Jacobson phases) of the lead-free halide double perovskites that have been recently discovered: Cs2InAgCl6, Cs2BiAgCl6, Cs2BiAgBr6, Cs2SbAgCl6, Cs2SbAgBr6, Ba2IAgO6. In particular, the candidate will assess their stability and characterize their opto-electronic properties by means of first-principles, but also will feedback with the supervisors’ established experimental partners to attempt synthesis, and subsequent characterization.

At a second stage, the candidate will move on to investigate the surface and interfacial properties of the most promising materials investigated in the first part. The interfaces that will be probed are first in combination with prototype bulk compounds like Ag, Au, TiO2, ZnO, SnO2, and Si, and following the same methodology, the interfaces with prototype 2D materials (e.g. graphene, MoS2, MoSe2, InSe, Black-p, etc.) will be explored. The properties of interest are the surface stability, the absolute band energy levels, and the energy level alignment when interfaces with other compounds of interest. Moreover, we will aim to uncover possible charge-transfer and electrical dipole formations at the most important interfaces for optoelectronic application.


Profile of the candidate

This 3-year fully funded PhD is part of the “Chaire de Recherche Rennes Metropole” project coordinated by George Volonakis. The position is fully funded for three years starting from October 2020. A Master’s degree in Physics, Chemistry, Materials Science or closely related field is required. A strong background in any of the following subject is desired: solid-state physics, quantum-chemistry, materials modelling approaches, and atomistic simulations. The successful candidate should be highly motivated, with excellent communication skills and the ability to work in close collaboration with other theoreticians and experimentalists.


The PhD project will start in October 2020. Applications are already open and candidates shall contact both supervisors by e-mail, with a CV and a motivation letter, including clear description of previous research experience, including any Master internship(s).