Theoretical prediction of transport coefficients of antimony doped tin dioxide

Abstract Doped Tin (IV) Oxide has excellent potential in high-temperature thermoelectrics because of its large bandgap. It has been thoroughly experimentally studied for high-temperature thermoelectric application. Low electron mobility limits the thermoelectric performance of oxides. Understanding the temperature dependence of mobility help increase thermoelectric performance. This is rarely performed. In this work, we study antimony doped tin dioxide. Combining the calculated transport properties and the existing experimental results, we obtain other transport properties. Unlike in bulk materials, the grain boundary scattering competes against the acoustic phonon scattering. The grain size, temperature, and carrier concentration determine the mobility. The small grain, low carrier concentration, and high temperature are beneficial to the mobility. Antimony doping also causes the Fermi level into the conduction band as deep as 0.59 eV, making the large bandgap SnO2 metallic. Furthermore, the conductivity effective mass demonstrates the doping effect. These findings might help design new oxide thermoelectric materials by decrease the grain size.