Defect-Controlled Electronic Properties in AZn2Sb2 Zintl Phases


  • A=Ca, Sr, Eu, Yb.


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 A1−xZn2Sb2 compounds.