Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study
Abstract
A density functional theory (DFT) approach employing generalized gradient approximation (GGA) and the modified Becke Johnson (TB-mBJ) potential has been used to study the electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn. The presence of an indirect band gap at EF in the parent compound predicts this material to be a small band gap insulator. The substitution of Ta atoms at the Hf site increases the density of states (DOS) at EF which facilitates charge carrier mobility. The influence of Ta content increases the Seebeck coefficient and electrical conductivity, and suppresses the thermal conductivity; as a result the figure of merit ZT is enhanced. We report an increment in ZT value of 36% over the undoped system. The theoretical data were compared with the experimental results.
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