Defect-controlled electronic properties in AZn₂Sb₂ Zintl phases

Gregory S Pomrehn; Alex Zevalkink; Wolfgang G Zeier; Axel van de Walle; G Jeffrey Snyder

doi:10.1002/anie.201311125

Defect-controlled electronic properties in AZn₂Sb₂ Zintl phases

Angew Chem Int Ed Engl. 2014 Mar 24;53(13):3422-6. doi: 10.1002/anie.201311125. Epub 2014 Feb 24.

Authors

Gregory S Pomrehn¹, Alex Zevalkink, Wolfgang G Zeier, Axel van de Walle, G Jeffrey Snyder

Affiliation

¹ Materials Science, California Institute of Technology, 1200 East California Blvd, Pasadena, CA 91125 (USA) http://thermoelectrics.caltech.edu.

PMID: 24616066
DOI: 10.1002/anie.201311125

Abstract

Experimentally, AZn2Sb2 samples (A=Ca, Sr, Eu, Yb) are found to have large charge carrier concentrations that increase with increasing electronegativity of A. Using density functional theory (DFT) calculations, we show that this trend can be explained by stable cation vacancies and the corresponding finite phase width in A(1-x)Zn2Sb2 compounds.

Keywords: Zintl phases; defect formation; electronic transport; phase stability.