Dramatically improving thermoelectric performance of topological half-Heusler compound LuPtSb via hydrostatic pressure

Recent research studies show that many materials with topological properties exhibit novel thermoelectric performance, such as BiSe, Bi2Te3 and Bi2Se3. Meanwhile, the topologically non-trivial states are also discovered in some half-Heusler materials. By investigating the typical topological half-Heusler compound LuPtSb within the frameworks of both density functional theory and Boltzmann transport theory, we discovered that the figure of merit (ZT) dramatically increases from 0.3 to 1.5 at 900 K via hydrostatic pressure. There seems to be a strong relationship between the topological state and thermoelectrics, and our work provides some new and unique insights to understand the relationship.