Theoretical Modelling as a tool for improved performance of Cadmium Telluride Solar Cells.

CdTe solar cells have reached 22.1% conversion efficiency for laboratory solar cells and over 18% for full scale PV modules. In order to increase efficiency beyond 25% toward the theoretical limit of 32% further advancements are needed. Recently, Group V elements (As, P) have been shown to provide about two orders higher carrier densities when introduced in-situ to CdTe.

The aim of the project is to investigate theoretically using Density Functional Theory Methods the effect of dopants on the structural and electronic properties of the cells including the effect of grain boundaries.

The conditions under which the films can be best grown will be investigated by fitting interatomic potentials to the DFT data and using saddle point searching algorithms and long time scale dynamics methods to model film growth over realistic time scales.

The work will be done in close collaboration with experimental work carried out in CREST at Loughborough University, thus working towards a pathway to 25% efficient CdTe solar cells.