Atomic-level engineering of Zr-doped indium oxide: tailoring electronic and phononic transport for ultrahigh thermoelectric performance
摘要
This paper investigates the regulatory effect of Zr doping on the comprehensive properties of In2O3 thermoelectric materials. The results show that Zr doping can significantly optimize its thermoelectric performance, increasing the maximum ZT value from ~ 0.055 to ~ 0.252. XRD analysis confirms that Zr doping does not introduce impurity phases, and the material maintains a cubic bixbyite structure. The lattice constant decreases with increasing doping concentration, which is attributed to lattice contraction caused by the ionic radius difference between Zr4+ (0.072 nm) and In3+ (0.080 nm). In terms of electrical transport properties, the surge in carrier concentration caused by Zr4+ substituting In3+ and the generation of oxygen vacancies leads to a significant increase in electrical conductivity. Although the absolute value of the Seebeck coefficient decreases, the power factor improves due to the dominant increase in electrical conductivity, and the enhanced density of states near the Fermi level partially mitigates the decrease in the Seebeck coefficient. Regarding thermal transport properties, lattice distortion strengthens phonon scattering, significantly reducing lattice thermal conductivity; the decrease in carrier mobility inhibits the growth of electronic thermal conductivity, resulting in an effective reduction in total thermal conductivity. In addition, Zr doping improves the Vickers hardness of the material through lattice distortion and solid solution strengthening, enhancing structural stability. This study confirms that Zr doping achieves a significant improvement in the ZT value of In2O3-based thermoelectric materials by synergistically optimizing electrical, thermal transport, and mechanical properties, providing an effective strategy for regulating the performance of oxide thermoelectric materials.