The local atomic structure and thermoelectric properties of Ir-doped ZnO: hybrid DFT calculations and XAS experiments

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Chesnokov, A.Univ Latvia, Inst Solid State Phys, Kengaraga 8, LV-1063 Riga, Latvia. (författare)

The local atomic structure and thermoelectric properties of Ir-doped ZnO : hybrid DFT calculations and XAS experiments

Artikel/kapitelEngelska2021

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2021
Royal Society of Chemistry,2021
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LIBRIS-ID:oai:DiVA.org:kth-308869
https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-308869URI
https://doi.org/10.1039/d1tc00223fDOI
https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-445472URI

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Språk:engelska
Sammanfattning på:engelska

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QC 20220216
We combined the hybrid density functional theory (DFT) calculations and X-ray absorption spectroscopy (XAS) experiments in the study of the local atomic structure around Ir ions in ZnO thin films with different iridium content. This was then used in the first principles analysis of the thermoelectric properties of material. The emphasis has been put on the conditions for a positive Seebeck coefficient and p-type electrical conductivity as the functions of the Fermi level. We studied both computationally and experimentally several possible IrOxpolyhedra (complexes) with a different number of surrounding oxygens and Ir oxidation states, including those with the formation of peroxide ions (O22−). In particular, octahedral coordination of iridium ions was identified by reverse Monte Carlo (RMC) simulations of the Ir L3-edge EXAFS spectra of ZnO:Ir thin films as the predominant complex, which is supported by the calculated lowest interstitial oxygen incorporation energies. All the calculated IrOx(x= 4, 5, 6) complexes, regardless of Ir the oxidation state, demonstrate potential for p-type conduction if the Fermi level (μF) falls in the range of 0-0.8 eV from the valence band maximum (VBM) and the Ir concentration is high enough (12.5% in the present DFT calculations). Even though the corresponding calculated Seebeck coefficient (S) around 80-89 μV K−1slightly exceeds the experimental values, we emphasise the presence of an important plateau in the dependence ofSonμFin this range for two complexes with the formation of peroxide ions (O22−). We predicted also that peroxide ions O22−are characterized by the calculated phonon frequencies of 810-942 cm−1in agreement with our previous Raman experimental results. In this light, we discuss the high sensitivity of calculatedS(μF) dependences to the atomic and electronic structure.

Ämnesord och genrebeteckningar

NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
NATURVETENSKAP Kemi Oorganisk kemi hsv//swe
NATURAL SCIENCES Chemical Sciences Inorganic Chemistry hsv//eng
NATURVETENSKAP Kemi Materialkemi hsv//swe
NATURAL SCIENCES Chemical Sciences Materials Chemistry hsv//eng
Atoms
Calculations
Coordination reactions
Electronic structure
Fermi level
II-VI semiconductors
Ions
Iridium
Monte Carlo methods
Oxidation
Oxide minerals
Peroxides
Seebeck coefficient
Thermoelectric equipment
Thermoelectricity
Thin films
X ray absorption spectroscopy
Zinc oxide
Electrical conductivity
Experimental values
Interstitial oxygen
Local atomic structures
Octahedral coordination
Reverse monte carlo simulation
Thermoelectric properties
Valence-band maximums
Density functional theory

Biuppslag (personer, institutioner, konferenser, titlar ...)

Gryaznov, D.Univ Latvia, Inst Solid State Phys, Kengaraga 8, LV-1063 Riga, Latvia. (författare)
Skorodumova, NataliaUppsala universitet,KTH,Materialvetenskap,Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, Sweden,Materialteori,KTH Royal Inst Technol, Sch Ind Engn & Management, Dept Mat Sci & Engn, Brinellvagen 23, Stockholm, Sweden.(Swepub:uu)nasko424 (författare)
Kotomin, E. A.Univ Latvia, Inst Solid State Phys, Kengaraga 8, LV-1063 Riga, Latvia.;Max Planck Inst Solid State Res, Heisenbergstr 1, D-70569 Stuttgart, Germany. (författare)
Zitolo, A.Synchrotron SOLEIL, Lorme Merisiers, BP 48 St Aubin, F-91192 Gif Sur Yvette, France. (författare)
Zubkins, M.Univ Latvia, Inst Solid State Phys, Kengaraga 8, LV-1063 Riga, Latvia. (författare)
Kuzmin, A.Univ Latvia, Inst Solid State Phys, Kengaraga 8, LV-1063 Riga, Latvia. (författare)
Anspoks, A. (författare)
Purans, J.Univ Latvia, Inst Solid State Phys, Kengaraga 8, LV-1063 Riga, Latvia. (författare)
Univ Latvia, Inst Solid State Phys, Kengaraga 8, LV-1063 Riga, Latvia.Materialvetenskap (creator_code:org_t)

Sammanhörande titlar

Ingår i:Journal of Materials Chemistry C: Royal Society of Chemistry9:14, s. 4948-49602050-75262050-7534

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Av författaren/redakt...: Chesnokov, A.; Gryaznov, D.; Skorodumova, Nat ...; Kotomin, E. A.; Zitolo, A.; Zubkins, M.; visa fler...; Kuzmin, A.; Anspoks, A.; Purans, J.; visa färre...

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