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Band gap control via tuning of inversion degree in CdIn2S4 spinel

Seminovski, Y; Palacios, P; Wahnon, P; Grau-Crespo, R; (2012) Band gap control via tuning of inversion degree in CdIn2S4 spinel. APPLIED PHYSICS LETTERS , 100 (10) , Article ARTN 102112. 10.1063/1.3692780. Green open access

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Abstract

Based on theoretical arguments, we propose a possible route for controlling the band-gap in the promising photovoltaic material CdIn2S4. Our ab initio calculations show that the experimental degree of inversion in this spinel (fraction of tetrahedral sites occupied by In) corresponds approximately to the equilibrium value given by the minimum of the theoretical inversion free energy at a typical synthesis temperature. Modification of this temperature, or of the cooling rate after synthesis, is then expected to change the inversion degree, which in turn sensitively tunes the electronic band-gap of the solid, as shown here by screened hybrid functional calculations.

Type:Article
Title:Band gap control via tuning of inversion degree in CdIn2S4 spinel
Open access status:An open access version is available from UCL Discovery
DOI:10.1063/1.3692780
Publisher version:http://dx.doi.org/10.1063/1.3692780
Language:English
Additional information:Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Seminovski, Y and Palacios, P and Wahnon, P and Grau-Crespo, R (2012) Band gap control via tuning of inversion degree in CdIn2S4 spinel. Applied Physics Letters, 100 (10) , Article ARTN 102112 and may be found at http://link.aip.org/link/?apl/100/102112
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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