Schottky Barrier calculation in vasp

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monoj
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Posts: 4
Joined: Tue Dec 01, 2009 1:25 pm

Schottky Barrier calculation in vasp

#1 Post by monoj » Tue Mar 30, 2010 2:49 pm

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
Last edited by monoj on Tue Mar 30, 2010 2:49 pm, edited 1 time in total.

support_vasp
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Re: Schottky Barrier calculation in vasp

#2 Post by support_vasp » Wed Sep 11, 2024 2:14 pm

Hi,

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