Suppressed lattice thermal conductivity in porous compounds for high-performance thermoelectric applications

Traditional zinc blende semiconductor materials of groups II–VI and III–V exhibit excellent electrical properties, yet suffer from oversized lattice thermal conductivity, causing poor thermoelectric performance. Herein, we have explored an alternative metastable phase of those materials, namely, porous phase. Compared with the stable zinc blende structure, which has simple crystal structure with nearly isotropic bonding feature, porous compounds exhibit complex bonding hierarchy and softened acoustic phonon modes with strong anharmonicity, reducing the lattice thermal conductivity by nearly two orders of magnitude. As an outstanding representative of porous compound family, the suppressed thermal conductivity [∼0.76 W / ( m K ) at room temperature] combined with enhanced Seebeck coefficient makes porous MgTe a high-performance thermoelectric material with figure of merit above unity at n-type doping and high temperature. This work highlights the important role of intrinsic porosity in design of high-performance thermoelectric materials with low lattice thermal conductivity.