Electron and hole stability in GaN and ZnO

Aron Walsh, C R A Catlow, M Miskufova, A A Sokol

Research output: Contribution to journalArticle

19 Citations (Scopus)
90 Downloads (Pure)

Abstract

We assess the thermodynamic doping limits of GaN and ZnO on the basis of point defect calculations performed using the embedded cluster approach and employing a hybrid non-local density functional for the quantum mechanical region. Within this approach we have calculated a staggered (type-II) valence band alignment between the two materials, with the N 2p states contributing to the lower ionization potential of GaN. With respect to the stability of free electron and hole carriers, redox reactions resulting in charge compensation by ionic defects are found to be largely endothermic (unfavourable) for electrons and exothermic (favourable) for holes, which is consistent with the efficacy of electron conduction in these materials. Approaches for overcoming these fundamental thermodynamic limits are discussed.
Original languageEnglish
Article number334217
JournalJournal of Physics-Condensed Matter
Volume23
Issue number33
DOIs
Publication statusPublished - 24 Aug 2011

Fingerprint

thermodynamics
Electrons
ionization potentials
Thermodynamics
conduction electrons
point defects
free electrons
electrons
Ionization potential
Redox reactions
alignment
Point defects
Valence bands
valence
defects
Doping (additives)
Defects
Compensation and Redress

Cite this

Walsh, A., Catlow, C. R. A., Miskufova, M., & Sokol, A. A. (2011). Electron and hole stability in GaN and ZnO. Journal of Physics-Condensed Matter, 23(33), [334217]. https://doi.org/10.1088/0953-8984/23/33/334217

Electron and hole stability in GaN and ZnO. / Walsh, Aron; Catlow, C R A; Miskufova, M; Sokol, A A.

In: Journal of Physics-Condensed Matter, Vol. 23, No. 33, 334217, 24.08.2011.

Research output: Contribution to journalArticle

Walsh, A, Catlow, CRA, Miskufova, M & Sokol, AA 2011, 'Electron and hole stability in GaN and ZnO', Journal of Physics-Condensed Matter, vol. 23, no. 33, 334217. https://doi.org/10.1088/0953-8984/23/33/334217
Walsh, Aron ; Catlow, C R A ; Miskufova, M ; Sokol, A A. / Electron and hole stability in GaN and ZnO. In: Journal of Physics-Condensed Matter. 2011 ; Vol. 23, No. 33.
@article{a136d695ab1e49e986400eaa21a742b3,
title = "Electron and hole stability in GaN and ZnO",
abstract = "We assess the thermodynamic doping limits of GaN and ZnO on the basis of point defect calculations performed using the embedded cluster approach and employing a hybrid non-local density functional for the quantum mechanical region. Within this approach we have calculated a staggered (type-II) valence band alignment between the two materials, with the N 2p states contributing to the lower ionization potential of GaN. With respect to the stability of free electron and hole carriers, redox reactions resulting in charge compensation by ionic defects are found to be largely endothermic (unfavourable) for electrons and exothermic (favourable) for holes, which is consistent with the efficacy of electron conduction in these materials. Approaches for overcoming these fundamental thermodynamic limits are discussed.",
author = "Aron Walsh and Catlow, {C R A} and M Miskufova and Sokol, {A A}",
year = "2011",
month = "8",
day = "24",
doi = "10.1088/0953-8984/23/33/334217",
language = "English",
volume = "23",
journal = "Journal of Physics: Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing",
number = "33",

}

TY - JOUR

T1 - Electron and hole stability in GaN and ZnO

AU - Walsh, Aron

AU - Catlow, C R A

AU - Miskufova, M

AU - Sokol, A A

PY - 2011/8/24

Y1 - 2011/8/24

N2 - We assess the thermodynamic doping limits of GaN and ZnO on the basis of point defect calculations performed using the embedded cluster approach and employing a hybrid non-local density functional for the quantum mechanical region. Within this approach we have calculated a staggered (type-II) valence band alignment between the two materials, with the N 2p states contributing to the lower ionization potential of GaN. With respect to the stability of free electron and hole carriers, redox reactions resulting in charge compensation by ionic defects are found to be largely endothermic (unfavourable) for electrons and exothermic (favourable) for holes, which is consistent with the efficacy of electron conduction in these materials. Approaches for overcoming these fundamental thermodynamic limits are discussed.

AB - We assess the thermodynamic doping limits of GaN and ZnO on the basis of point defect calculations performed using the embedded cluster approach and employing a hybrid non-local density functional for the quantum mechanical region. Within this approach we have calculated a staggered (type-II) valence band alignment between the two materials, with the N 2p states contributing to the lower ionization potential of GaN. With respect to the stability of free electron and hole carriers, redox reactions resulting in charge compensation by ionic defects are found to be largely endothermic (unfavourable) for electrons and exothermic (favourable) for holes, which is consistent with the efficacy of electron conduction in these materials. Approaches for overcoming these fundamental thermodynamic limits are discussed.

UR - http://www.scopus.com/inward/record.url?scp=80051931139&partnerID=8YFLogxK

UR - http://dx.doi.org/10.1088/0953-8984/23/33/334217

U2 - 10.1088/0953-8984/23/33/334217

DO - 10.1088/0953-8984/23/33/334217

M3 - Article

VL - 23

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

IS - 33

M1 - 334217

ER -