[CP2K-user] [CP2K:19803] Correct band gap for semiconductor slab (with vacuum)

[Dobromir A Kalchevski]

Hello,

I was trying to find the band gap of a SiC slab (the surface is cut by the 
{111} orientation) and the result is always wrong (the band gap is way too 
small), due to (as far as my understanding goes) spurious interaction among 
surface states. I know that terminating the surface dangling bonds/free 
electrons with H atoms should help, but I am worried that the H will alter 
the crystal too much. Is there another way to do it ?

Currently the system is 12 Si atoms, 12 C atoms and H-terminated "bottom" 
surface. I am using the periodic Poisson solver in 3D, while leaving enough 
space in the direction perpendicular to the surface.

Best Regards,
Dobromir

  

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