LAUSR

We carried out first-principles calculations based on density functional theory and the semi-classical Boltzmann transport theory to study the effect of oxygen substitution on the electronic structure and thermoelectric properties of bismuth telluride. The newly formed compound, Bi2O2Te, is found to be a narrow bandgap semiconductor with the bandgap of Eg = 0.13 eV. The presence of a flat band close to the valence band maximum gives rise to a steep slope of density of states near Fermi energy, leading to a significant enhancement of the Seebeck coefficient. As a result, the thermoelectric power factor of Bi2O2Te is significantly improved by controlling the carrier concentration, and the maximum power factor increased with temperature. Assuming the experiment-thermal conductivity, Bi2O2Te exhibits a high figure of merit of ZT ∼1.27 around 600 K for the p-type doping, which matches or exceeds ZT of the state-of-the-art thermoelectric materials in this temperature range. This suggests that Bi2O2Te with p-typ...