Dear PWSCF users. I want to calculate the band off set of semiconductor's hetero junction. (semiconductor A/B junction) In order to calculate the band offset value of valence band at the interface, I knew the average potential of electrostatic potential, must be calculated in the super cell calculation of A/B hetero junction. (Baldereschi, et al Phys. Rev. Lett vol61 734 ) and the eigenvalue of valence band top of semiconductors A and B, independently. The band offset is defined by
Band offset of valence band = (Ea-Eb)+(delta V), where Ea and Eb is the eigenvalue of the valence band top of the K.S.eq and deltaV is the difference of the average of the electrostatic potential of bulk like region of A and B semiconductor in the supercell. By the way, why the reference energy of the eigenvalue of the Kohn-Sham equation is the average of electro static potential ? Where in the formalism, the K.S eq refers the average of the electro static potential ? Sincerely, Yukihiro Okuno.
