Electric fields and valence band offsets at strained [111] heterojunctions

TL;DR

This study uses ab initio calculations to analyze how strain affects valence band offsets and electric fields at [111] heterojunctions, revealing that band line-up is highly tunable by strain while interface contributions remain stable.

Contribution

It introduces a procedure to locate the interface for band alignment evaluation and shows strain-dependent tunability of band line-up in [111] heterojunctions.

Findings

Interface contribution to valence band offset is strain-independent.

Total band line-up can be tuned by strain conditions.

Polarization charges are confined near the interface and do not affect potential discontinuity.

Abstract

[111] ordered common atom strained layer superlattices (in particular the common anion GaSb/InSb system and the common cation InAs/InSb system) are investigated using the ab initio full potential linearized augmented plane wave (FLAPW) method. We have focused our attention on the potential line-up at the two sides of the homopolar isovalent heterojunctions considered, and in particular on its dependence on the strain conditions and on the strain induced electric fields. We propose a procedure to locate the interface plane where the band alignment could be evaluated; furthermore, we suggest that the polarization charges, due to piezoelectric effects, are approximately confined to a narrow region close to the interface and do not affect the potential discontinuity. We find that the interface contribution to the valence band offset is substantially unaffected by strain conditions, whereas the total band line-up is highly tunable, as a function of the strain conditions. Finally, we compare our results with those obtained for [001] heterojunctions.