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Calculation of hole concentrations in Zn doped GaAs nanowires

Johansson, Jonas LU orcid ; Ghasemi, Masoomeh LU ; Sivakumar, Sudhakar LU ; Mergenthaler, Kilian LU ; Persson, Axel R. LU orcid ; Metaferia, Wondwosen LU and Magnusson, Martin H. LU (2020) In Nanomaterials 10(12).
Abstract

We have previously demonstrated that we can grow p-type GaAs nanowires using Zn doping during gold catalyzed growth with aerotaxy. In this investigation, we show how to calculate the hole concentrations in such nanowires. We base the calculations on the Zhang–Northrup defect formation energy. Using density functional theory, we calculate the energy of the defect, a Zn atom on a Ga site, using a supercell approach. The chemical potentials of Zn and Ga in the liquid catalyst particle are calculated from a thermodynamically assessed database including Au, Zn, Ga, and As. These quantities together with the chemical potential of the carriers enable us to calculate the hole concentration in the nanowires self-consistently. We validate our... (More)

We have previously demonstrated that we can grow p-type GaAs nanowires using Zn doping during gold catalyzed growth with aerotaxy. In this investigation, we show how to calculate the hole concentrations in such nanowires. We base the calculations on the Zhang–Northrup defect formation energy. Using density functional theory, we calculate the energy of the defect, a Zn atom on a Ga site, using a supercell approach. The chemical potentials of Zn and Ga in the liquid catalyst particle are calculated from a thermodynamically assessed database including Au, Zn, Ga, and As. These quantities together with the chemical potential of the carriers enable us to calculate the hole concentration in the nanowires self-consistently. We validate our theoretical results against aerotaxy grown GaAs nanowires where we have varied the hole concentration by varying the Zn/Ga ratio in the aerotaxy growth.

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author
; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Impurity doping, Nanowires, Vapor-liquid-solid growth
in
Nanomaterials
volume
10
issue
12
article number
2524
pages
12 pages
publisher
MDPI AG
external identifiers
  • scopus:85097826972
  • pmid:33339116
ISSN
2079-4991
DOI
10.3390/nano10122524
language
English
LU publication?
yes
id
0263f091-8abd-4e2e-a493-8985935384c4
date added to LUP
2021-01-07 09:47:46
date last changed
2024-06-27 06:19:16
@article{0263f091-8abd-4e2e-a493-8985935384c4,
  abstract     = {{<p>We have previously demonstrated that we can grow p-type GaAs nanowires using Zn doping during gold catalyzed growth with aerotaxy. In this investigation, we show how to calculate the hole concentrations in such nanowires. We base the calculations on the Zhang–Northrup defect formation energy. Using density functional theory, we calculate the energy of the defect, a Zn atom on a Ga site, using a supercell approach. The chemical potentials of Zn and Ga in the liquid catalyst particle are calculated from a thermodynamically assessed database including Au, Zn, Ga, and As. These quantities together with the chemical potential of the carriers enable us to calculate the hole concentration in the nanowires self-consistently. We validate our theoretical results against aerotaxy grown GaAs nanowires where we have varied the hole concentration by varying the Zn/Ga ratio in the aerotaxy growth.</p>}},
  author       = {{Johansson, Jonas and Ghasemi, Masoomeh and Sivakumar, Sudhakar and Mergenthaler, Kilian and Persson, Axel R. and Metaferia, Wondwosen and Magnusson, Martin H.}},
  issn         = {{2079-4991}},
  keywords     = {{Impurity doping; Nanowires; Vapor-liquid-solid growth}},
  language     = {{eng}},
  number       = {{12}},
  publisher    = {{MDPI AG}},
  series       = {{Nanomaterials}},
  title        = {{Calculation of hole concentrations in Zn doped GaAs nanowires}},
  url          = {{http://dx.doi.org/10.3390/nano10122524}},
  doi          = {{10.3390/nano10122524}},
  volume       = {{10}},
  year         = {{2020}},
}