Crystal structure, electronic structure, and thermoelectric properties ofβ-Zn4Sb3from first principles

Abstract

Due to its complex and disordered structure, the relationship between crystal structure and electronic properties of ␤-Zn 4 Sb 3 is still ambiguous. The effect of Zn vacancy and interstitial on the structure, bonding, electronic properties, and thermoelectric properties of ␤-Zn 4 Sb 3 has been investigated by ab initio calculations in this work. It is demonstrated that the Zn-Zn bond distance increases significantly whereas the Zn-Sb bond distance increases slightly after fully optimization and relaxation. This abnormality is explained by exploring the bonding properties, which may attribute to the Zn deficiency and the disordered distributions of Zn in ␤-Zn 4 Sb 3 . Our calculations show that ␤-Zn 4 Sb 3 is a p-type degenerated semiconductor with an indirect gap of 0.26 eV and a direct gap of 0.33 eV. An opposite effect on the electrical conductivity and Seebeck coefficient is found for both p-type and n-type dopants. Thus doping may not be exceptionally beneficial for improving the thermoelectric properties of ␤-Zn 4 Sb 3 .

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