Comparative First-Principles Study of Antiperovskite Oxides and Nitrides as Thermoelectric Material: Multiple Dirac Cones, Low-Dimensional Band Dispersion, and High Valley Degeneracy

High-performance thermoelectric materials often possess special characteristics in their electronic structure, but predicting materials with such desirable features is quite difficult. This first-principles study reveals that ternary oxides and nitrides crystallized in the antiperovskite A₃00exBO structure can exhibit strong thermoelectric performance, thanks to a band structure with unusually many exotic aspects. This represents a rather unique playground in which to seek hidden high-performance thermoelectric compounds for tomorrow's waste-heat harvesters and specialty heaters, coolers, and power generators.