Structural and thermal transport properties of ferroelectric domain walls in GeTe from first principles

Ferroelectric domain walls are boundaries between regions with different polarization orientations in a ferroelectric material. Using first-principles calculations, we characterize all different types of domain walls forming on (111¯), (111), and (11¯0) crystallographic planes in thermoelectric GeTe. We find large structural distortions in the vicinity of most of these domain walls, which are driven by polarization variations. We show that such strong strain-order parameter coupling will considerably reduce the lattice thermal conductivity of GeTe samples containing domain walls with respect to a single crystal. Our results thus suggest that domain engineering is a promising path for enhancing the thermoelectric figure of merit of GeTe.