Project: Comprehensive modelling of voltage losses in fullerene-free photovoltaic devices

This position is one of the 10 Doctoral Candidate positions of the EIFFEL (EffIcient Fullerene-Free organic solar cELs) Doctoral Network, which focuses on the development of efficient NFAs, revealing the mechanisms of operation and degradation in NFA-based OSCs, and establishing synthetic strategies for their mitigation to form the basis for a new generation of OSCs - compatible with mass production - for successful commercialisation. The EIFFEL project offers the possibility to pursue the PhD within the Network at different universities/research centres/industrial companies from 7 European countries (Germany, Belgium, the Netherlands, Spain, Denmark, Cyprus and France,). Background information on all DC positions is available on www.eiffelproject.eu.

EIFFEL has received funding from the European Union’s Horizon 2022 research and innovation programme under the Marie Skłodowska-Curie Action Doctoral Networks (HORIZON-MSCA-2022-DN-01) scheme, grant agreement number: 101119780.

Project description:

Objectives: The DC will be trained to the use of a multifaceted modelling protocol to assess radiative and non-radiative voltage losses in non-fullerene acceptor (NFAs) based organic solar cells. The modelling activities will comprise: (i) crystal structure predictions of selected NFAs using validated classical force fields and identification of X-ray and solid-state NMR fingerprints from DFT; (ii) excited-state calculations of molecular aggregates based on model Hamiltonians (Holstein-Peierls) fully parameterized against TD-DFT ab initio results; (iii) the use of vibrational correlation functions to simulate radiative and non-radiative decay in NFA films and blends.

Expected Results: Development of a robust and predictive computational protocol to model the optical properties of molecular aggregates, with validation against experimental data. Identification of structure-property relationships for voltage losses in organic solar cells, with focus on namely the role of intermolecular delocalization and lattice stiffness. Assessment of chemical degradation pathways through the formation of polymer donor polaron pairs mediated by changes in the microstructure.

The DC will travel abroad for research secondments at partner organisations of the EIFFEL Network and will participate in specialised training meetings and international conferences.

The DC will enroll in the doctoral student programme at Université de Mons.

Appointment:

The appointment will be on a temporary basis for a maximum period of 36 months (PhD student, regular full-time employment contract). A very attractive salary plus allowances package according to the Marie Skłodowska-Curie Actions (MSCA) – Doctoral Networks rules. 
https://marie-sklodowska-curie-actions.ec.europa.eu/actions/doctoral-networks

Eligibility conditions:

Applicants can be of any nationality but in order to be eligible for the DC positions the following specific MSCA eligibility criteria apply:

The applicant must not have resided or carried out their main activity (work, studies) in Belgium for more than 12 months in the 3 years immediately before the recruitment date.

Candidate’s profile:

• • Applicants must hold a Master’s degree or equivalent in Materials Science or Electrical Engineering or Physics providing access to PhD programs and should have experience with experimental research.
• Applicants must have a very good knowledge (written & spoken) of the English language.
• Strong motivation and ability to collaborate in an interdisciplinary and international team.

How to apply:

To learn more about the application process, please, fill out the form below.

Further Information: 

• For additional information about this research project & DC position, please contact the scientist-in-charge / supervisor: Prof. David Beljonne david.beljonne@umons.ac.be
• For additional information about administrative aspects, please contact: hello@eiffelproject.eu
• Some background material about host institution & research group can be found here: Laboratory for Chemistry of Novel Materials – UMONS and www.eiffelproject.eu.