2 files

Data for the article: Chlorine activated stacking fault removal mechanism in thin film CdTe solar cells: the missing piece

posted on 06.09.2021, 11:22 authored by Pooja GoddardPooja Goddard, Roger SmithRoger Smith, Michael WallsMichael Walls, Ali AbbasAli Abbas, Tom Fiducia, Michael Watts, Pete Hatton
Input VASP files for all the data reported in Nature Communications.
INCAR and POSCAR files for:
1) 0 Cl GB structures with and without stacking faults and input files required for NEB.
2) Structures and input files which generate table 1 showing SF removal energy change with increasing Cl concentration.
3) 14 Cl GB structures from figure 7 and input files required for NEB.
4) Structures and input files required to generate DOS and ParCHG structures from figure 8 and 9.
5) DOS plotting program

Added prefix to title on 06/09/2021.



  • Science
  • Mechanical, Electrical and Manufacturing Engineering


  • Chemistry
  • Mathematical Sciences

Research Unit

  • Centre for Renewable Energy Systems Technology (CREST)