Electronic behavior of rare-earth dopants in AlN: A density-functional study

S. Petit, R. Jones, M.J. Shaw, P.R. Briddon, B. Hourahine, T. Frauenheim

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

Local density functional calculations are carried out on Er, Eu, and Tm rare-earth (RE) dopants in hexagonal AlN. We find that the isolated impurities prefer to substitute for Al and, in contrast with isolated RE dopants in GaAs and GaN, REAl defects are electrically active and introduce deep donor levels around Ev+0.5 eV. RE complexes with oxygen and vacancies are discussed; some of these have deep levels in the upper third of the gap and could account for a threshold excitation energy around 4 eV observed for intra-f transitions at 465 and 478 nm in AlN:Tm.
LanguageEnglish
Article number073205
Number of pages4
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume72
Issue number2005
DOIs
Publication statusPublished - 11 Aug 2005

Fingerprint

Rare earths
rare earth elements
Doping (additives)
Excitation energy
electronics
Vacancies
Density functional theory
Impurities
substitutes
Oxygen
impurities
Defects
thresholds
defects
oxygen
excitation
energy
gallium arsenide

Keywords

  • local density functional calculations
  • rare-earth dopants
  • nanoscience

Cite this

Petit, S. ; Jones, R. ; Shaw, M.J. ; Briddon, P.R. ; Hourahine, B. ; Frauenheim, T. / Electronic behavior of rare-earth dopants in AlN: A density-functional study. In: Physical Review B: Condensed Matter and Materials Physics. 2005 ; Vol. 72, No. 2005.
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Electronic behavior of rare-earth dopants in AlN: A density-functional study. / Petit, S.; Jones, R.; Shaw, M.J.; Briddon, P.R.; Hourahine, B.; Frauenheim, T.

In: Physical Review B: Condensed Matter and Materials Physics, Vol. 72, No. 2005, 073205 , 11.08.2005.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Electronic behavior of rare-earth dopants in AlN: A density-functional study

AU - Petit, S.

AU - Jones, R.

AU - Shaw, M.J.

AU - Briddon, P.R.

AU - Hourahine, B.

AU - Frauenheim, T.

PY - 2005/8/11

Y1 - 2005/8/11

N2 - Local density functional calculations are carried out on Er, Eu, and Tm rare-earth (RE) dopants in hexagonal AlN. We find that the isolated impurities prefer to substitute for Al and, in contrast with isolated RE dopants in GaAs and GaN, REAl defects are electrically active and introduce deep donor levels around Ev+0.5 eV. RE complexes with oxygen and vacancies are discussed; some of these have deep levels in the upper third of the gap and could account for a threshold excitation energy around 4 eV observed for intra-f transitions at 465 and 478 nm in AlN:Tm.

AB - Local density functional calculations are carried out on Er, Eu, and Tm rare-earth (RE) dopants in hexagonal AlN. We find that the isolated impurities prefer to substitute for Al and, in contrast with isolated RE dopants in GaAs and GaN, REAl defects are electrically active and introduce deep donor levels around Ev+0.5 eV. RE complexes with oxygen and vacancies are discussed; some of these have deep levels in the upper third of the gap and could account for a threshold excitation energy around 4 eV observed for intra-f transitions at 465 and 478 nm in AlN:Tm.

KW - local density functional calculations

KW - rare-earth dopants

KW - nanoscience

U2 - 10.1103/PhysRevB.72.073205

DO - 10.1103/PhysRevB.72.073205

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JO - Physical Review B: Condensed Matter and Materials Physics

T2 - Physical Review B: Condensed Matter and Materials Physics

JF - Physical Review B: Condensed Matter and Materials Physics

SN - 1098-0121

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