Quasiparticle calculation of valence band off-set of AlAs-GaAs (001).
01 January 1988
A first principles quasiparticle theory for band off-sets of heterojunctions is developed and used to compute the valence band off-set DELTA E sub upsilon for the prototypical AlAs- GaAs(001) interface. The result DELTA E upsilon = 0.53 +- 0. 05 eV is in good agreement with recent experimental values and in particular with the most photoluminescence data DELTA E upsilon = 0.56 +- 0.03 eV for an MBE grown sample. We show that there is a substantial many-body correction of 0.12 eV to the value of the valence band off-set calculated using local density functional theory.