calculating Seebeck coeffient, thermal conductance, and ZT

[abbas]

Dear ATK team,

I have been trying to calculate Seebeck coeffient, thermal conductance, and ZT for MoS2, MoSe2, WS2 and WSe2 nanoribbons doped with As, for calculating phonon transmission spectrum when I use an ATK classical calculator it gives me the warning such as:

The brennerCalculator has no parameter for Arsenic.
The EMTCalculator has no parameter for Arsenic
The TersoffCalculator has no parameter for: Arsenic, Sulfur, Molybdenum.

I would like to know that if this problem has been addressed in any recent version of atk.

Thanks.

[Anders Blom]

I don't know of any classical potential in the literature which would have parameters for those combinations of elements. You would have to rely on DFT.