Hi everyone,

I'm working on the slab model of 3 layers of PVDF with a vacuum layer of 10 or 20 or 30 A.

I performed the band structure calclation and noticed different amount of vacuum layers gave significantly different results.

For example, the band gap of the model with 10 A-thick vacuum layer was approximately 2.3 eV, although that with 30 A-thick vacuum layer was only 0.5 eV.

I found out polar materials such as PVDF require the dipole-correction when it's calculated with slab models.

Is there any way to perform dipole correction?

If not, is there any alternative way to cancel out the unexpected bias field made by surface polaritys?

I'm glad if someone tell me the way to perform it of tell me about the papers that mention about dipole correction.

Thanks a lot,

xyurix