Modern quasiparticle calculations based on hybrid functionals are used to predict natural band discontinuities between silicon and In2O 3, ZnO, and SnO2 by two alignment methods, a modified Tersoff method for the branch-point energy and the Shockley-Anderson model via the electron affinity rule. The results of both methods are found to be in good agreement. A tendency for misaligned type-II heterostructures is predicted, indicating efficient electron-hole separation at the Si-oxide interfaces.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)