Atomistic insights of multiple stacking faults in CdTe thin-film photovoltaics: A DFT study
conference contributionposted on 04.12.2018, 11:35 by Michael Watts, Stephen Yeandel, Roger Smith, Michael Walls, Pooja Goddard
Stacking faults in CdTe were studied using DFT simulations. Twin and tetrahedral stacking fault energies are significantly lower than previously suggested, strongly correlating with their high density observed experimentally. No long range ordering was found for tetrahedral stacking faults while a resistance for polytype clustering was calculated. All experimentally observed faults were shown to be electronically benign when considered in isolation but increased density may produce shallow electron trap states.
This paper recognises the use of the “Hydra” High Performance System at Loughborough University. Via our membership of the UK’s HPC Midlands+ Consortium, which is funded by EPSRC (EP/P020232/1), this work used the Loughborough HPC resource, ATHENA. Additional funding was provided by Royal Society of Chemistry’s Solid State Chemistry Group.