Extraordinary thermoelectric performance of ABaX compared to Bi$_2$Te$_3$

TL;DR

This paper predicts two new thermoelectric materials, LiBaSb and NaBaBi, with significantly improved efficiency at low to medium temperatures, outperforming Bi2Te3 due to their favorable electronic and thermal properties.

Contribution

The study introduces LiBaSb and NaBaBi as novel thermoelectric materials with superior transport properties, using first-principles calculations to demonstrate their high ZT values at 300K and 350K.

Findings

NaBaBi has nearly twice the power factor of Bi2Te3 at 300K.

NaBaBi exhibits a ZT of ~2 at 300K for both n- and p-type carriers.

LiBaSb has higher lattice thermal conductivity and is less suitable for low-temperature applications.

Abstract

Thermoelectric materials can generate electricity directly utilizing heat and thus, they are considered to be eco-friendly energy resources. The thermoelectric efficiency at low temperatures is impractically small, except only a few bulk materials (Bi$_2$Te$_3$ and its alloys). Here, I predict two new thermoelectric materials, LiBaSb and NaBaBi, with excellent transport properties at low-medium temperature by using the first-principles method. The relatively low density of states near Fermi level, highly non-parabolic bands, and almost two times wider bandgap of NaBaBi lead to almost two times higher anisotropic power factor at 300K than that of Bi2Te3. On the other side, almost similar phonon density of states and anharmonicity of NaBaBi cause almost identical lattice thermal conductivity (but it is much higher in LiBaSb). These effects make it a superior thermoelectric material, with a predicted cross-plane (in-plane) ZT ~2 (~1) at 300 K for both n- and p-type carriers, even higher (~2.5 for p-type) at 350K. On the other hand, the isotropic maximum ZT of NaBaBi is ~1.2 and 1.6 at 350K for n and p-type carriers, respectively. However, LiBaSb is less suitable for low-temperature TE applications, because of its relatively wider bandgap and high lattice thermal conductivity.