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Atomistic Modelling : guiding pathways to 25% efficient CdTe doped solar cells

Department of Mathematics

About the Project

Start date of studentship: 1/10/2020
Closing date of advert: 14/8/2020
Interview date: 28/8/2020

Supervisors: Roger Smith and Pooja Goddard

Thin film Cadmium Telluride (CdTe) is the lowest cost photovoltaic (PV) technology even though the record efficiency is only 22.1%. In this project you will be part of an international research team intending to produce a step change to 25% conversion efficiency. This would have a dramatic effect on the cost of solar electricity. As part of the team you will also become familiar with the latest materials modelling techniques and develop high performance computing skills enhancing your career prospects across a number of different fields.

Find out more: http://www.lboro.ac.uk/study/postgraduate/supporting-you/research/

Project Description

Thin film cadmium telluride (CdTe) is the most important thin film photovoltaic technology with annual module production now approaching 8 GW. Manufacturing of CdTe solar modules is a comparatively simple and a relatively quick process resulting in lower costs of production. Module efficiency can now be greater than 19 % and this exceeds the efficiency of polycrystalline silicon solar panels. Currently, the champion conversion efficiency achieved from a CdTe solar cell in a research environment is 22.1%. However the theoretical maximum efficiency according to the Shockley-Queisser limit is 30 % and this discrepancy is often attributed to the nature of the polycrystalline absorber.

This project is an interdisciplinary project which will use advanced materials modelling techniques to guide an associated experimental programme with the intention of increasing the efficiency of CdTe solar cells from its current optimum value of 21%.

The methodology will use numerical quantum mechanics, molecular dynamics and extended time scale techniques. The project will utilise high performance computing systems at Loughborough and nationally in the UK to investigate equilibrium and dynamic evolution of systems of atoms over a range of time and length scales. Multiscale modelling using these techniques will allow direct comparison with experimental work being carried out in the Centre of Renewal Energy and Solar Technology (CREST) at Loughborough.

Expertise in numerical and computational methods and a willingness to become competent with parallel computing techniques is an essential requirement for this project.

Entry requirements

Applicants should have, or expect to achieve, at least a 2:1 Honours degree (or equivalent) in Mathematics, Physics, Chemistry, Computation, Materials Science or a related subject. A relevant Master’s degree and/or experience in one or more of the following will be an advantage: Python, Matlab, C, UNIX, Density Functional Theory, Molecular Dynamics, Numerical Methods, High performance Computing.

Contact details

Name: Prof. Roger Smith or Dr P. Goddard
Email address: or

Telephone number: +44 (0) 1509 223192

How to apply

All applications should be made online at http://www.lboro.ac.uk/study/apply/research/. Under programme name, select Maths

Please quote reference: RS/MA/2020

Funding Notes

The studentship is for 4 years and provides a tax-free stipend of £15,285 per annum plus tuition fees at the UK/EU rate. Due to funding restrictions, this is only available to those who are eligible to pay UK/EU fees. In order to qualify for a full award, all applicants must meet the EPSRC eligibility criteria including the minimum UK residency requirement View Website

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