Reliable density functional calculations for the electronic structure of thermoelectric material ZnSb

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In this paper, we present the results of systematic test calculations for the electronic structure of thermoelectric material ZnSb using a first-principles full-potential all electron computational method. We used a linear combination of atomic orbitals (LACO) formalism, based on density functional theory (DFT). The exchange-correlation interaction potential of the many electron system was described by using a generalized gradient approximation (GGA). We compared the calculated indirect and direct band gaps as well as the effective masses of holes and electrons in ZnSb with experimental measurement results. The calculated indirect band gap of ZnSb is 0.56 eV, which agrees very well with the experimentally measured values of 0.50 eV ∼ 0.61 eV. The calculated direct band gap at X point is 0.89 eV. The calculated effective masses of electrons and holes in ZnSb also agree with experimental data. The systematical test calculations as well as the comparisons of the calculated results with experimental measurements show that the obtained electronic structure of ZnSb would be reliable. We did not observe a major deficiency of the first-principles DFT calculation for the electronic structure of ZnSb, using full-potential all electron LACO method. The reported electronic structure of single crystal ZnSb from this work may provide a fundamental knowledge base for further research and applications for this important thermoelectric material.