Local Sn Dipolar-Character Displacements behind the Low Thermal Conductivity in SnSe Thermoelectric.

The local atomic structure of SnSe was characterized across its orthorhombic-to-orthorhombic structural phase transition using x-ray pair distribution function analysis. Substantial Sn displacements with a dipolar character persist in the high-symmetry high-temperature phase, albeit with a symmetry different from that of the ordered displacements below the transition. The analysis implies that the transition is neither order-disorder nor displacive but rather a complex crossover. Robust ferrocoupled SnSe intralayer distortions suggest a ferroelectriclike instability as the driving force. These local symmetry-lowering Sn displacements are likely integral to the ultralow lattice thermal conductivity mechanism in SnSe.