SnO as a potential oxide thermoelectric candidate

Abstract

In the search for new thermoelectric materials, high-throughput calculations using a combination of semiempirical models and first principles density functional theory present a path to screen large numbers of compounds for the most promising candidates. Using this method, we have assessed 735 oxide materials for their thermoelectric performance potential, and identified SnO as an n-type candidate. Computations indicate a dispersive and doubly degenerate conduction band edge as well as lone pair electrons. Lone pair s-orbital semiconductors have demonstrated unusual properties in their electronic structure and thermal properties, making SnO a material of interest for applications including oxide electronics and thermoelectrics. We report thermal conductivity as low as 0.75 W m⁻¹ K⁻¹ at 525 K for bulk, polycrystalline SnO. The Hall effect and Seebeck coefficient were measured and a high p-type mobility of 30 cm² V⁻¹ s⁻¹ at room temperature for a polycrystalline sample is reported. The stability is computationally assessed, offering insight into the challenges associated with achieving n-type behavior.