My Community

Dear Vasp community,
I am a new vasp user. I want to calculate the SBH of a metal semiconductor interface.I have a preliminary idea. I got the plane averaged potential using locpot file and a fortran programme. Then I got the macroscopic averaged potential inside the bulk metal and semiconductor using the plane averaged potential far from the interface. Getting the difference between two I got interfacial dipole
moment. Then I use the formule as
S.B= E_f - E_v

=(E_f - V_av)_me - ( E_v - V_av)_sc - [( V_av)_sc - (V_av)_me]


Here E_f is the metal fermi energy, E_v is the valance band
maximum of semiconductor, ( V_av)_sc is the average potential of the
of ths sc far from junction and (V_av)_me average potential inside the
metal. The last term gives interfacial dipole moment.
I have searching this for a long time, but still not able to get it. Please help me.
Thanking you in antipitation

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP