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Supercomputing for Research and Industry

HPC Midlands case study

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Thin film growth for photovoltaics


Loughborough University Department of Mathematical Sciences and Applied Multilayers LLC

Nature of collaboration



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Collaboration involving private sector supplier of machines for thin film growth

Model of the growth of ZnO using reactive sputter deposition techniques with a post growth annealing process. The results indicate the high quality of the films grown using this method.

The challenge

The last decade has seen a surge of interest in renewable energy with the rapid installation of solar photovoltaic panels across the rooftops of the UK being one of the most visible signs of this trend. Worldwide, demand for solar energy is set to reach 31 Gigawatts in 2013, representing a 7% year on year increase according to NPD Solarbuzz1. However, considerable up-front capital investment is required to install such panels. Most panels in use today are silicon based, relatively thick and inflexible and provide a fairly poor return on investment in terms of watts generated per pound invested. If solar energy is to displace fossil-fuel energy production on the scale required to make a major contribution to carbon dioxide emission reduction targets, manufacturers need to introduce cheaper component materials and production methods. The development of thin film photovoltaic panels is a major step forward. These technically advanced panels are lighter, generate more watts per pound and can be installed in greater densities and in areas where silicon-based panels cannot. However, those currently in production use indium tin oxide (ITO) as a key component for their transparent conductive oxide (TCO) layer. Because the worlds supply of indium is relatively small, costs are rising rapidly. So, one of the key challenges is to find an alternative.

Loughborough University has employed computer simulations of these techniques to investigate the effect of different deposition processes on the growth of ZnO as well as the outer reflective coating for the panels which is made of titanium dioxide (TiO2). Despite huge advances in computational power, using the traditional simulation approach of molecular dynamics (MD) alone to model thin film growth over long timescales is not feasible. The use of high performance computing infrastructure and new methodologies developed at Loughborough has enabled the research team to undertake the necessary complex simulations.


During the simulations, the team has modelled a wide range of temperature and deposition conditions and observed the impact that such conditions have on the manner in which layers of ZnO and TiO2 grow by deposition. The simulations have highlighted optimal conditions so that defects can be reduced, increasing the eventual operational efficiency of the panels. The results demonstrate that ZnO is likely to prove to be a viable alternative to ITO. Dr Tony Williams, CEO of Power Vision Ltd, said: The work performed by Loughborough was extremely useful as the models enabled us to simulate deposition by magnetron sputtering computationally. Using their work, we established how to bias the substrate during the deposition process to obtain the best quality crystalline films and the optimal stoichiometric mix without having to perform a series of controlled experiments. The computational techniques pioneered at Loughborough will play a significant role in thin film coating technology and design not just for optical coatings and those produced by magnetron sputtering, but across a wide spectrum of applications.

The approach

Zinc oxide (ZnO), an inorganic compound with many uses, could be the key with aluminium doped ZnO as an alternative to ITO for TCO applications. The panels comprise layers of materials that are deposited or grown at the atomistic level, using two key techniques: evaporation and magnetron sputtering.

Market data obtained from (accessed 09/05/13).