[Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations)
Alex Gal Aziz
A.G.Aziz at pgr.reading.ac.uk
Thu Sep 1 12:03:04 CEST 2016
I am investigating Cu2ZnSnSe4 and Cu2ZnSnS4.
I have been using VASP compiled with Wannier functions to generate the initial projections and then generate the MLWF using the Disentanglement procedure. I have checked the band structures and they look correct with the appropriate band gaps (~1.5 for Cu2ZnSnS4 and 0.9 Cu2ZnSnSe4).
When I check the Seebeck using BoltzWann I seem to get similar results in both cases. I am trying to figure out if this seems plausible due to the difference in band gaps.
Any suggestions would be welcomed
Department of Chemistry, University of Reading
Whiteknights, Reading RG6 6AD
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