Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods

Two DFT-based methods using hybrid functionals and plane-averaged profiles of the Hartree potential (individual slabs versus vacuum and alternating slabs of both materials), which are frequently used to predict or estimate the offset between bands at interfaces between two semiconductors, are analyzed in the present work. These methods are compared using several very different semiconductor pairs, and the conclusions about the advantages of each method are discussed. Overall, the alternating slabs method is recommended in those cases where epitaxial mismatch does not represent a significant problem.

Automated summary

This study compares two DFT methods for predicting band offsets at semiconductor interfaces, one using individual slabs and vacuum and the other using alternating slabs with hybrid functionals. The research suggests that the alternating slabs method is the preferred choice when epitaxial mismatch is not a significant issue.