Overcoming the efficiency bottleneck of metal sulfide solar cells

  • Suzanne Wallace

Student thesis: Doctoral ThesisPhD


The rapid increase in computational processing power and advancement of materials simulation techniques has enabled materials simulations to contribute towards the discovery and optimisation of materials for various applications. The application forming the motivation for this study is thin-film solar cells.
There are two main contributions that simulations could make towards the advancement of such technologies. Firstly, to improve fundamental knowledge and understanding of materials to aid in the identification of factors limiting device performance. Such knowledge can be used to assist in the development of optimised synthesis procedures for the materials and devices.
Secondly, simulations can allow for the discovery of new materials altogether that are not currently utilised for a given application, but may have relevant properties that are superior to the materials used in existing technologies.

The first results chapter in this work focuses on investigating a possible origin of the underperformance of solar cells based on the earth-abundant and non-toxic candidate solar absorber material kesterite-structured {\CZTS} (CZTS). Specifically, this chapter focuses on the possible role of Cu/ Zn disorder in limiting the performance of CZTS solar cells. The second results chapter identifies candidate photoactive ferroelectric (`photoferroic') solar absorbers, motivated by the possibility of enhanced photovoltaic performance from photovoltaic phenomena observed in ferroelectric materials.
The final chapter seeks to provide insights for the optimisation of new solar cell technologies based on the absorber materials identified in the previous chapter and to further assess their likely performance in a solar cell. This chapter draws on insights gained from previous studies on more mature solar cell technologies. A major theme throughout this work is the role that the defect physics of the absorber material has on determining the performance of a solar cell composed of that material.
Date of Award2019
Original languageEnglish
Awarding Institution
  • University of Bath
SupervisorJarvist Frost (Supervisor), Aron Walsh (Supervisor) & Mark Weller (Supervisor)

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