Ultralow Lattice Thermal Conductivity at Room Temperature in Cu4TiSe4

AbstractUltralow thermal conductivity draws great attention in a variety of fields of applications such as thermoelectrics and thermal barrier coatings. Herein, the crystal structure and transport properties of Cu4TiSe4 are reported. Cu4TiSe4 is a unique example of a non‐toxic and low‐cost material that exhibits a lattice ultra‐low thermal conductivity of 0.19 Wm−1 K−1 at room temperature. The main contribution to the unusually low thermal conductivity is connected with the atomic lattice and its dynamics. This ultralow value of lattice thermal conductivity (kL) can be attributed to the presence of the localized modes of Cu, which partially hybridize with the Se atoms, which in turn leads to avoidance of crossing of acoustic phonon modes that reach the zone boundary with a reduced frequency. Like a phonon glass electron crystal, Cu4TiSe4 could also open a route to efficient thermoelectric materials, even, with chalcogenides of relatively high electrical resistivity and a large band gap, provided that their structures offer a sublattice with lightly bound cations.