(ChemistryFully-funded Engineering and Physical Sciences Research Council (EPSRC) PhD Scholarship 2021/22 

Design and development of organic semiconducting materials for solar cells 

Project Supervisors: 

Closing date Sunday 4 April 2021 

Start date:   1 October 2021 

Project description:  

Photovoltaics (PV) allows for the direct conversion of sunlight to electricity. It is one of the most important renewable energy technologies being utilised in our race towards net-zero carbon emissions. While crystalline silicon PV (c-Si PV) is the most efficient and cost-effective technology to date for many applications, there are certain applications in which silicon is simply not applicable due to c-Si being inherently heavy, brittle and opaque. Alternative PV technologies are thus required. Organic PV (OPV) is one very promising and complimentary technology to c-Si PV due to the contrasting material properties of organic semiconductors in that they are light-weight, flexible and semi-transparent and compatible with high-throughput roll-to-roll processingOPV also outperforms c-Si PV in low-light conditions. Some of the niche applications of OPV include building integrated PV, portable electronicsinternet-of-things and aerospace 

OPV efficiencies have almost doubled in recent years and are closing in on 20% thanks to recent advances in organic synthesis of so called non-fullerene electron acceptorsIf we are to exceed 20% efficiencies and move closer to the theoretical limit, more work is needed to understand the key molecular and electronic processes at play. In particular, we need a deeper understanding of the electronic structure of the molecules in the solid-state and how local inter- and intra-molecular interactions affect electron transfer and transport in the device. Piecing these together will allow for new design rules to be obtained, which will then be applied to produce significant advances in device performance.  

In this project, we will utilise a combination of computational and experimental approaches to first understand the current state of the art systems and then develop design rules for achieving record efficiency OPV devices. To this end, the candidate will apply ground-state and time-dependent Density Functional Theory (DFT) methods, molecular dynamics (MD) simulations, and deep learning (DL) algorithms, to assist the experimental development of new organic semiconducting materialsThe use of advanced high-throughput and GPU-accelerated supercomputing for multiscale modelling and simulations (integrating DFT and MD across different length scales)and the application of DL neural networks is expected to speed up the development of OPV materials, by narrowing down the design space, unlocking structure-property relationships, and even more, by discovering unexpected molecular designs.  

Swansea University is pioneering the development and implementation of new solar energy technologiesAt Swansea University, the candidate will work closely with number of leading researchers in the field of solar energy and next generation semiconductorswith expertise ranging from synthetic chemistry, materials engineering, photochemistry and device physics as well as having the potential to participate in international collaborations with partners in EuropeUSA and Japan. The candidate will also have access to Google Cloud Platform computational resources, Supercomputing Wales, and experimental facilities on campus. 


Candidates must have a First, Upper Second Class Honours or a Masters degree with Merit, in a relevant discipline. Previous knowledge on methods and software for Density Functional Theory calculations, molecular dynamics simulationsand/or machine learning, is desirable but not mandatory. Experience with programming in Python would be a bonus. Informal enquiries before the deadline for formal applications are welcome by emailing Dr Francisco Martin-Martinez (f.j.martin-martinez@swansea.ac.uk) 

For candidates whose have not met the University/course English Language entry requirement, we require a minimum score of IELTS 6.5 (with 6.0 in each component) or Swansea University recognised equivalent. Please visit our website for a list of acceptable English language tests and details of English Language policy.  


This is a three-year fully-funded scholarship (cofounded by the College of Science EPSRC DTP and by the College of Engineering, within the Faculty of Science and Engineering) which covers UK tuition fees and an annual stipend of £15,285 (2020-21). 

RTSG support of £1000 per annum is also provided.     


International and EU students are eligible to apply for these studentships but should note that they may have to pay the difference between the home UKRI fee and the institutional international student fee. 

How to apply: 

Candidates must complete and submit the following documentation by the stated deadline.  To apply for this studentship, please download and complete the research scholarship application form and Equality, Diversity and Inclusion Form and return them to the College of Science with the following: 

  • Academic References – all scholarship applications require two supporting references to be submitted. Please ensure that your chosen referees are aware of the funding deadline, as their references form a vital part of the evaluation process. Please either include these with your scholarship application or ask your referees to send them directly to science-scholarships@swansea.ac.uk 
  • Academic Transcripts and Degree Certificates – academic transcripts and degree certificates must be submitted along with the scholarship application by the funding deadline. We will be using these to verify your academic qualifications. 
  • A recent CV 
  • Candidates should use the ‘Supplementary Personal Statement’ section of the application form to explain why the award they are applying for particularly matches their skills and experience and how they would choose to develop the project. 

Please email the documents to science-scholarships@swansea.ac.uk  and put ‘EPSRC 36 SCHOLARSHIP 2021-2022’ in the email subject header.