Materials modeling for accelerated discovery of new materials for photovoltaics and solid-state[...]

Organisation/Company CNRS Department Institut des sciences chimiques de Rennes Research Field Chemistry Physics Researcher Profile First Stage Researcher (R1) Application Deadline 31 Mar 2026 - 23:59 (UTC) Country France Type of Contract Temporary Job Status Full-time Hours Per Week 35 Offer Starting Date 1 Oct 2026 Is the job funded through the EU Research Framework Programme? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure? No

Offer Description

The PhD student will conduct his/her thesis within the consortium gathered to tackle the objectives of the ExplorMat project, that counts experts in the high-throughput synthesis and characterization of hybrid metal halides using machine learning approaches, as well as experts in chemometrics and mathematical modeling.The PhD student will work in the the Theoretical Inorganic Chemistry (Chimie Théorique Inorganique, CTI) team at the Institut des Sciences Chimiques de Rennes (ISCR). The CTI team gathers computational chemists and physicists with complementary skills, working with a broad set of quantum chemical tools, ranging from high precision ab initio wave function-based calculations to fast semi-empirical methods. CTI team members are interested in diverse type of systems, including isolated species, bulk materials and surfaces, mainly of high experimental and societal interest. The CTI team thus provides a stimulating scientific environment, also offering regular team meetings, invited seminars as well as visitors internationally recognized. Considerable local, national and European computing resources are available for the purposes of the scientific projects.

A full-time PhD position is available in the Theoretical Inorganic Chemistry (Chimie Théorique Inorganique, CTI) team at the Institut des Sciences Chimiques de Rennes (ISCR) under the supervision of Mikaël Kepenekian and George Volonakis. The position is for three years starting October 2026 and is funded by the PEPR DIADEM though the ExplorMat project (Accelerated Exploration of a Chemical System for the Discovery of New Materials for Photovoltaics and Solid-state Lighting) that aims to develop an AI-driven methodology for autonomously exploring hybrid metal halides, and parent structures, for photovoltaics and light-emitting applications. The successful candidate will employ state-of-the-art computational approaches to characterize the optoelectronic properties of those materials and explore the chemical space around the selected compounds.