Scandium doping-induced band structure modifications and their impact on the thermoelectric performance of indium oxide materials
摘要
This study is centered on a comprehensive exploration of the thermoelectric properties of Sc-doped indium oxide (In2O3) materials, with the overarching goal of uncovering the influence of Sc doping on the electrical and thermal transport properties of In2O3, so as to enhance its thermoelectric performance for potential applications in thermoelectric energy conversion. The research method mainly involves the investigation of the changes in electrical and thermal properties of Sc-doped In2O3 samples. For the electrical properties, the substitution of Sc3⁺ for In3⁺ in the lattice upon Sc doping initially adjusts the carrier concentration. This leads to a change in charge carrier density, thus affecting the electrical conductivity. The increase in carrier concentration contributes to an improvement in electrical conductivity. The scattering of carriers by dopant atoms caused a decrease in carrier mobility. The alteration in carrier concentration and the modification of the electronic band structure due to Sc doping initially lead to a decrease in the Seebeck coefficient. The proper balance between the increase in carrier concentration and the optimization of the band structure is achieved, resulting in an enhanced power factor. In terms of thermal properties, the introduction of Sc atoms disrupts the lattice periodicity of In2O3. The local vibrations of Sc atoms in the lattice and the formation of lattice defects during the doping process effectively scatter the heat—carrying phonons. As a result, the lattice thermal conductivity is reduced, and the total thermal conductivity of Sc-doped In2O3 samples decreases significantly compared to undoped In2O3. The main results show that through the optimization of Sc doping concentration, an improvement in the thermoelectric figure of merit (ZT) of In2O3 is successfully achieved. The combined effects of enhanced electrical conductivity (at appropriate doping levels) and reduced thermal conductivity lead to a remarkable increase in ZT. The maximum ZT value obtained in this study is approximately 0.188, which is a significant improvement compared to the undoped In2O3 materials (about 0.055). This research indicates that Sc-doped In2O3 has great potential as a promising thermoelectric material for practical applications. The findings not only have important implications for the development of high-performance thermoelectric materials but also provide valuable insights into the design and optimization of other oxide-based thermoelectric materials.