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University of Portsmouth Featured PhD Programmes
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Fully Funded EPSRC PhD Scholarship: Design and development of organic semiconducting materials for solar cells


Department of Chemistry

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Dr F Martin-Martinez No more applications being accepted Funded PhD Project (Students Worldwide)

About the Project

This scholarship is funded by the Engineering and Physical Sciences Research Council (EPSRC).

Start date: October 2021

Supervisors: 

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 processing. OPV also outperforms c-Si PV in low-light conditions. Some of the niche applications of OPV include building integrated PV, portable electronics, internet-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 acceptors. If 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 materials. The 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 technologies. At Swansea University, the candidate will work closely with a number of leading researchers in the field of solar energy and next generation semiconductors, with 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 Europe, USA and Japan. The candidate will also have access to Google Cloud Platform computational resources, Supercomputing Wales, and experimental facilities on campus.

Eligibility

Candidates must have a First, Upper Second Class Honours or a Master’s degree with Merit, in a relevant discipline.

Previous knowledge on methods and software for Density Functional Theory calculations, molecular dynamics simulations, and/or machine learning, is desirable but not mandatory. Experience with programming in Python would be a bonus.

For candidates whose first language is not English, we require IELTS 6.5 (with 6.0 in each component) or equivalent. Please visit our website for a list of acceptable English language tests. We prefer candidates to have already met the English Language requirements at the point of application, although this is not a requirement.

This scholarship is open to UK and international candidates. Please note, international and EU students may have to pay the difference between the home (UK) UKRI fee and the institutional international student fee.


Funding Notes

This three-year fully funded scholarship covers UK tuition fees and an annual stipend of £15,285.
Research Training Support Grant (RTSG) of £1,000 per annum is also provided.
This scholarship is open to UK and international candidates. Please note, international and EU students may have to pay the difference between the home (UK) UKRI fee and the institutional international student fee.
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