High intrinsic ZT in InP₃ monolayer at room temperature

Two-dimensional thermoelectric (TE) materials which have the figure of merit ZT that is greater than 1.5 at room temperature would be highly desirable in energy conversion since the efficiency is competitive to conventional energy conversion techniques. Here, we report that the indium triphosphide (InP₃) monolayer shows a large ZT of 1.92 at 300 K, based on the quantum calculations within the ballistic thermal transport region. A remarkably low and isotropic phononic thermal conductivity is found due to the flat lattice vibration modes, which takes a major responsibility for the impressively high ZT at room temperature. Moreover, a large ZT of 1.67 can still be achieved even under a 1% mechanical tension on the lattice. These results suggest that the InP₃ monolayer is a promising candidate for low dimensional TE applications.