Estimates of the thermal conductivity and the thermoelectric properties of PbTiO$_3$ from first principles

TL;DR

This paper uses first-principles calculations to estimate the low lattice thermal conductivity and promising thermoelectric properties of PbTiO$_3$, indicating its potential for thermoelectric applications.

Contribution

The study provides the first ab initio estimation of PbTiO$_3$'s thermal conductivity and thermoelectric figure of merit, highlighting its potential as a thermoelectric material.

Findings

PbTiO$_3$ has a remarkably low lattice thermal conductivity.

PbTiO$_3$ exhibits a figure of merit $zT$ over 1 across various temperatures.

Thermoelectric performance could be enhanced by morphological and compositional modifications.

Abstract

The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly comparable with the $\kappa_{\rm L}$ of good thermoelectric materials such as PbTe. In addition, a semiclassical analysis of the electronic transport quantities is presented, which suggests excellent thermoelectric properties, with a figure of merit $zT$ well over 1 for a wide range of temperature. For thermoelectric applications, the $\kappa_{\rm L}$ could be further reduced by utilizing different morphologies and compositions.