Defect-Controlled Electronic Properties in AZn_2Sb_2 Zintl Phases

Abstract

Experimentally, AZn_2Sb_2 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 A1−xZn_2Sb_2 compounds.

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