Computational exploration of substrates and interfaces for thin film solar cells

Reference number: CCPR122


To address the challenge of net-zero carbon a diverse energy generation landscape is required of which photovoltaics (PV) is a major constituent. The materials used in thin film solar cell devices and the interfaces between them determine the whole device performance but for many emerging technologies the structure and optical properties of the interfaces is poorly understood. The transparent electrode and electron/hole transport layers are critical components of all solar cells and the optimisation of these for large area devices is of great interest for NSG Group, which is a global glass manufacturing company that supplies glass substrates, coated with transparent conducting oxides, to the PV industry for use as top electrodes in the solar cell devices.

In this PhD project you will aim to understand the interaction of the layers at the interface of the transparent conducting oxide and the solar absorbing material and how this effects optical properties. Using a combination of machine learning and physical modelling, the student will computationally investigate the band alignments between transport and solar absorber layers and the atomic structure of the interfaces between the two. They will study the effect on optical performance and potential device efficiency so that increased understanding will enable the discovery of new materials with improved properties. This material discovery will utilise novel approaches to compare the electronic structure of materials and leverage materials datasets recently developed by the team.

You will gain expertise in a variety of computational methods including machine learning, density functional theory and optical modelling of thin films, benefiting from the academic and industrial supervision, including materials design using machine learning tools already available to the project team. You will be required to utilise skills in method development along with problem solving, teamwork and presentation skills. You will also have the opportunity to work at the NSG Technical Centre near Ormskirk, Lancashire interacting with the industrial researchers based there. Owing to the multi-faceted nature of this dynamic project, you will work closely with computer scientists, inorganic chemists, physicists, engineers, and material scientists to discover new materials focused on solar cell applications.

The student recruited to this project will also be part of a wider cohort-training programme focused on the application of digital methods (data and physics based, robotics and automation) to materials chemistry and will be based in the Materials Innovation Factory at Liverpool.

Please apply by completing the online postgraduate research application form here: How to apply for a PhD - University of Liverpool.

Please ensure you include the project title and reference number CCPR122 when applying.

Applicants are advised to apply as soon as possible with applications considered when received and no later than 30/06/2024. A 2i or higher degree or Masters in chemistry, physics, engineering or materials science is required.

We want all of our staff and Students to feel that Liverpool is an inclusive and welcoming environment that actively celebrates and encourages diversity. We are committed to working with students to make all reasonable project adaptations including supporting those with caring responsibilities, disabilities or other personal circumstances. For example, if you have a disability you may be entitled to a Disabled Students Allowance on top of your studentship to help cover the costs of any additional support that a person studying for a doctorate might need as a result.


Open to students worldwide

Funding information

Funded studentship

The EPSRC funded Studentship will cover full tuition fees of £4,786 per year and pay a maintenance grant for 4 years, starting at the UKRI minimum of £19,237 pa. for 2024-2025. The Studentship also comes with access to additional funding in the form of a research training support grant which is available to fund conference attendance, fieldwork, internships etc.

EPSRC Studentships are available to any prospective student wishing to apply including international students. Up to 30% of our cohort can comprise of international students and they will not be charged the fee difference between UK and international rate.



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  3. C. Sansom et al., Highly Absorbing Lead-Free Semiconductor Cu2AgBiI6 for Photovoltaic Applications from the Quaternary CuI–AgI–BiI3 Phase Space, J. Am. Chem. Soc. 2021, 143, 10, 3983–3992