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  4. Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study
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research article

Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

Colleoni, Davide  
•
Miceli, Giacomo  
•
Pasquarello, Alfredo  
2015
Physical Review B

Using density functional calculations, we study a set of candidate defects for Fermi-level pinning at GaAs/oxide interfaces. The set of considered defects comprises both bulklike and interfacial defects, including As antisites, Ga and As dangling bonds, the As-As dimer/dangling bond defect, and several defect complexes. The defects are generated within atomistic model structures representing the GaAs/Al2O3 interface. Formation energies of bulklike defects are obtained and compared with those of corresponding bulk defects, while interfacial defects are studied through their relative defect energies. Finite-size corrections to the defect energies are applied through a scheme that accounts for the interfacial geometry of our models. Defect levels are defined as thermodynamic transition levels between different charge states and are calculated for all considered defects. Through an alignment procedure based on hybrid functional calculations, the defect levels are then positioned within the calculated band gap of GaAs that reproduces the experimental one, thereby enabling direct comparisons with the experimental density of defect states. Our study shows that several As-related defects show a similar amphoteric bistability between an As-As dimer state and a configuration with two doubly occupied As dangling bonds. The associated charge transition levels generally lie in the midgap region, in accord with experimental observations. This mechanism is proposed as the origin of the observed Fermi-level pinning at GaAs/oxide interfaces.

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Type
research article
DOI
10.1103/PhysRevB.92.125304
Web of Science ID

WOS:000360885400007

Author(s)
Colleoni, Davide  
Miceli, Giacomo  
Pasquarello, Alfredo  
Date Issued

2015

Publisher

American Physical Society

Published in
Physical Review B
Volume

92

Issue

12

Article Number

125304

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
December 2, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/121255
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