Hi everyone,

I have some troubles with calculating the workfunction of PVDF.

I'm calculating the workfunction of ferroelectric polymer PVDF with CASTEP.

First I made the model of 4 layers of PVDF with (110) surface. I attached the file of the model.

Then I wanna go for the workfunction calculation.

But the model has both H-terminated surface and F-terminated surface along z-axis.

The value of workfunction shoud be different according to the surface, and I need both H-terminated and F-terminated surface's workfunction.

I know how to caliculate the workfunction with CASTEP such as Au, but not sure how to handle polar materials such as PVDF.

I'm looking for the way to indicate the surface durinig the calculation.

I'm glad if anyone tells me any suggestion or idea.

Thanks a lot