Band gap control via tuning of inversion degree in CdIn2S4 spinel

Seminovsk, Y., Palacio, P., Wahnon, P. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2012) Band gap control via tuning of inversion degree in CdIn2S4 spinel. Applied Physics Letters, 100. 102112. ISSN 1077-3118 doi: 10.1063/1.3692780

Abstract/Summary

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 Heyd-Scuseria-Ernzerhof screened hybrid functional calculations.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/34192
Item Type	Article
Refereed	Yes
Divisions	No Reading authors. Back catalogue items Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Publisher	American Institute of Physics
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