Self-consistent quasi-particle GW and hybrid functional calculations for Al/InAs/Al heterojunctions: band offset and spin-orbit coupling effects

TY - JOUR

T1 - Self-consistent quasi-particle GW and hybrid functional calculations for Al/InAs/Al heterojunctions: band offset and spin-orbit coupling effects

AU - Ness, Herve

AU - Corsetti, Fabiano

AU - Pashov, Dimitar

AU - Verstichel,, Brecht

AU - Winkler, G. W.

AU - Van Schilfgaarde, Mark

AU - Lutchyn, Roman

N1 - Publisher Copyright: © 2024 authors. Published by the American Physical Society.

PY - 2024/11/4

Y1 - 2024/11/4

N2 - The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory with hybrid functionals and state-of-the-art quasiparticle GW (QSGW) calculations. We find a good agreement between QSGW calculations and hybrid functional calculations, which themselves compare favorably well with angle-resolved photoemission spectroscopy experiments. Our paper confirms the need for well-controlled quality of the interfaces to obtain the needed properties of InAs/Al heterojunctions. A detailed analysis of the effects of spin-orbit coupling on the spin splitting of the electronic states shows a linear scaling in k space, related to the two-dimensional nature of some interface states. The good agreement by QSGW and hybrid functional calculations opens the door towards trustable use of an effective approximation to QSGW for studying very large heterojunctions.

AB - The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory with hybrid functionals and state-of-the-art quasiparticle GW (QSGW) calculations. We find a good agreement between QSGW calculations and hybrid functional calculations, which themselves compare favorably well with angle-resolved photoemission spectroscopy experiments. Our paper confirms the need for well-controlled quality of the interfaces to obtain the needed properties of InAs/Al heterojunctions. A detailed analysis of the effects of spin-orbit coupling on the spin splitting of the electronic states shows a linear scaling in k space, related to the two-dimensional nature of some interface states. The good agreement by QSGW and hybrid functional calculations opens the door towards trustable use of an effective approximation to QSGW for studying very large heterojunctions.

UR - https://arxiv.org/abs/2403.17809

UR - http://www.scopus.com/inward/record.url?scp=85209880706&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.110.195301

DO - 10.1103/PhysRevB.110.195301

M3 - Article

SN - 1098-0121

VL - 110

JO - Physical Review B

JF - Physical Review B

IS - 195301

M1 - 195301

ER -