Effects of strain on the valence band structure and exciton-polariton energies in ZnO

Wagner, MR; Callsen, G; Reparaz, JS; Kirste, R; Hoffmann, A; Rodina, AV; Schleife, A; Bechstedt, F; Phillips, MR

Effects of strain on the valence band structure and exciton-polariton energies in ZnO

Wagner, MR Callsen, G

Reparaz, JS Kirste, R Hoffmann, A Rodina, AV Schleife, A Bechstedt, F Phillips, MR

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Publication Type:: Journal Article
Citation:: Physical Review B - Condensed Matter and Materials Physics, 2013, 88 (23)
Issue Date:: 2013-12-30

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Field	Value	Language
dc.contributor.author	Wagner, MR	en_US
dc.contributor.author	Callsen, G https://orcid.org/0000-0001-6390-3977	en_US
dc.contributor.author	Reparaz, JS	en_US
dc.contributor.author	Kirste, R	en_US
dc.contributor.author	Hoffmann, A	en_US
dc.contributor.author	Rodina, AV	en_US
dc.contributor.author	Schleife, A	en_US
dc.contributor.author	Bechstedt, F	en_US
dc.contributor.author	Phillips, MR https://orcid.org/0000-0003-1522-9281	en_US
dc.date.issued	2013-12-30	en_US
dc.identifier.citation	Physical Review B - Condensed Matter and Materials Physics, 2013, 88 (23)	en_US
dc.identifier.issn	1098-0121	en_US
dc.identifier.uri	http://hdl.handle.net/10453/115770
dc.description.abstract	The uniaxial stress dependence of the band structure and the exciton-polariton transitions in wurtzite ZnO is thoroughly studied using modern first-principles calculations based on the HSE+G0W0 approach, k·p modeling using the deformation potential framework, and polarized photoluminescence measurements. The ordering of the valence bands [A(Γ7), B(Γ9), C(Γ7)] is found to be robust even for high uniaxial and biaxial strains. Theoretical results for the uniaxial pressure coefficients and splitting rates of the A, B, and C valence bands and their optical transitions are obtained including the effects of the spin-orbit interaction. The excitonic deformation potentials are derived and the stress rates for hydrostatic pressure are determined based on the results for uniaxial and biaxial stress. In addition, the theory for the stress dependence of the exchange interaction and longitudinal-transversal splitting of the exciton polaritons is developed using the basic exciton functions of the quasicubic approximation and taking the interaction between all exciton states into account. It is shown that the consideration of these effects is crucial for an accurate description of the stress dependence of the optical spectra in ZnO. The theoretical results are compared to polarized photoluminescence measurements of different ZnO substrates as function of uniaxial pressure and experimental values reported in the literature demonstrating an excellent agreement with the computed pressure coefficients. © 2013 American Physical Society.	en_US
dc.relation.ispartof	Physical Review B - Condensed Matter and Materials Physics	en_US
dc.relation.isbasedon	10.1103/PhysRevB.88.235210	en_US
dc.subject.classification	Fluids & Plasmas	en_US
dc.title	Effects of strain on the valence band structure and exciton-polariton energies in ZnO	en_US
dc.type	Journal Article
utslib.citation.volume	23	en_US
utslib.citation.volume	88	en_US
utslib.for	0204 Condensed Matter Physics	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney/Strength - CCET - Centre for Clean Energy Technology
utslib.copyright.status	open_access
pubs.issue	23	en_US
pubs.publication-status	Published	en_US
pubs.volume	88	en_US

Abstract:

The uniaxial stress dependence of the band structure and the exciton-polariton transitions in wurtzite ZnO is thoroughly studied using modern first-principles calculations based on the HSE+G0W0 approach, k·p modeling using the deformation potential framework, and polarized photoluminescence measurements. The ordering of the valence bands [A(Γ7), B(Γ9), C(Γ7)] is found to be robust even for high uniaxial and biaxial strains. Theoretical results for the uniaxial pressure coefficients and splitting rates of the A, B, and C valence bands and their optical transitions are obtained including the effects of the spin-orbit interaction. The excitonic deformation potentials are derived and the stress rates for hydrostatic pressure are determined based on the results for uniaxial and biaxial stress. In addition, the theory for the stress dependence of the exchange interaction and longitudinal-transversal splitting of the exciton polaritons is developed using the basic exciton functions of the quasicubic approximation and taking the interaction between all exciton states into account. It is shown that the consideration of these effects is crucial for an accurate description of the stress dependence of the optical spectra in ZnO. The theoretical results are compared to polarized photoluminescence measurements of different ZnO substrates as function of uniaxial pressure and experimental values reported in the literature demonstrating an excellent agreement with the computed pressure coefficients. © 2013 American Physical Society.

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