[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


Alex Aziz

PhD Student

Department of Chemistry, University of Reading
Whiteknights, Reading RG6 6AD

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