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research article

Band alignments through quasiparticle self-consistent GW with efficient vertex corrections

Lorin, Arnaud  
•
Bischoff, Thomas
•
Tal, Alexey
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December 5, 2023
Physical Review B

Within many-body perturbation theory, we calculate band offsets for a set of epitaxial interfaces, including AlP/GaP, AlAs/GaAs, Ge/AlAs, Ge/GaAs, Ge/ZnSe, Si/GaP, ZnSe/GaAs, and CaF2/Si. We consider various quasiparticle self-consistent GW schemes with or without including vertex functions. In particular, we consider two types of effective vertex functions complying with the Ward identity in the long range, one of which additionally carries a short-range part, which has been found to improve ionization potentials. The obtained band offsets correspond to model interface structures that match the experimental lattice parameters of the bulk components. Strain, zero-phonon renormalization, and spin-orbit coupling effects are properly accounted for. For the band offsets of the semiconductor-semiconductor interfaces, all the self-consistent GW schemes yield similar mean absolute errors on the order of 0.2 eV. In the case of the CaF2/Si interface, the calculated band offsets show large indetermination spanning an interval up to 1 eV, the discrepancy with respect to experiment being correlated with the error by which the band gap of the insulator is described. Through GW calculations for selected interface models, we further assess the effect of self-consistently updating the charge density. Our result support the practice of relying on semilocal or hybrid-functional schemes for determining the line-up potential.

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Type
research article
DOI
10.1103/PhysRevB.108.245303
Web of Science ID

WOS:001144917900006

Author(s)
Lorin, Arnaud  
Bischoff, Thomas
Tal, Alexey
Pasquarello, Alfredo  
Date Issued

2023-12-05

Published in
Physical Review B
Volume

108

Issue

24

Article Number

245303

Subjects

Technology

•

Physical Sciences

•

Temperature-Dependence

•

Electronic-Structure

•

Elastic Properties

•

Semiconductors

•

Offsets

•

Gap

•

Discontinuities

•

Caf2/Si(111)

•

Exchange

•

Caf2

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
FunderGrant Number

Swiss National Science Foundation (SNSF)

200020-152799

Swiss National Supercomputing Center (CSCS)

s1122

Available on Infoscience
February 23, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/205308
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