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dc.creatorMahnke, Heinz-Eberhard
dc.creatorHaas, H
dc.creatorHolub-Krappe, E
dc.creatorKoteski, Vasil J.
dc.creatorNovaković, Nikola
dc.creatorFochuk, P
dc.creatorPanchuk, O
dc.description.abstractWe have measured the lattice distortion around As (acceptor), Se (isovalent), and Br (donor) in CdTe with fluorescence detected X-ray absorption spectroscopy (XAFS). The experimental challenge lies in the compromise between a concentration high enough for X-ray absorption and low enough to avoid compensation and clustering. We could experimentally verify the lattice relaxation with a bond length reduction of 8% around the As atom as inferred indirectly from ab initio calculations of the electric field gradient in comparison with the measured value in a Perturbed Angular Correlation (PAC) experiment as recently reported. Our calculations of relaxation were performed with the WIEN97 package using the linearised augmented plane wave (LAPW) method and the FHI96md pseudopotential (PP) program. Using a super-cell approach for As on the Te site in CdTe, we find good convergence with increasing cell size so that the result can be taken as representative for the low doping limit. The extension to the neighbouring isovalent element Se again yields perfect agreement between experiment and model calculation with a sizeable lattice mismatch. In the case of Br, we find a sizeable increase of the bond length which may be taken as evidence for the high tendency of Br to form a Br A-center (Br plus metal vacancy) in CdTe. (c) 2004 Elsevier B.V. All rights reserved.en
dc.sourceThin Solid Filmsen
dc.subjectlattice relaxationen
dc.subjectdopants in CdTeen
dc.subjectfluorescence detected X-ray absorptionen
dc.subjectcalculations with density functional theories with lineariseden
dc.subjectaugmented plane wave and pseudopotential methodsen
dc.titleLattice distortion around impurity atoms as dopants in CdTeen
dcterms.abstractХаас, Х; Фоцхук, П; Новаковић Никола; Котески Васил Ј.; Махнке, ХЕ; Панцхук, О; Холуб-Краппе, Е;
dc.citation.otherSpecial Issue: SI
dc.description.otherEMRS Symposium on Thin Film Chalcogenide Photovoltaic Materials, May 24-28, 2004, Strasbourg, Franceen

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