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Defect‐Controlled Electronic Properties in A Zn 2 Sb 2 Zintl Phases
Author(s) -
Pomrehn Gregory S.,
Zevalkink Alex,
Zeier Wolfgang G.,
van de Walle Axel,
Snyder G. Jeffrey
Publication year - 2014
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201311125
Subject(s) - electronegativity , density functional theory , antimony , zintl phase , phase (matter) , chemistry , ab initio quantum chemistry methods , electronic structure , crystallography , materials science , analytical chemistry (journal) , computational chemistry , inorganic chemistry , crystal structure , molecule , organic chemistry , chromatography
Experimentally, A Zn 2 Sb 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 A 1− x Zn 2 Sb 2 compounds.