Ultrahigh Power Factors in Ultrawide-Band-Gap GaB₃N₄ and AlB₃N₄ for High-Temperature Thermoelectric Applications

With recent thermoelectric studies concentrating too much on low- and mid-temperature applications, an interesting question is, “are there any materials suitable for high-temperature thermoelectric operations?” To answer this, we have demonstrated in this work the viability of the ternary ultrawide-band-gap materials GaB3N4 and AlB3N4 for high-temperature thermoelectric applications using the first-principles calculation method. Our accurate transport calculations, considering both elastic and inelastic scattering mechanisms, reveal the ultrahigh power factors as high as 1821 μW m–1 K–2 in GaB3N4 and 1876 μW m–1 K–2 in AlB3N4 at 2000 K. The power factors are calculated from the Seebeck coefficients and electrical conductivities for both electron and hole carrier concentrations between 1018 and 1021 cm–3. For the figure-of-merit (ZT) calculation, the obtained power factors along with the electronic thermal conductivities determined from the definite Lorenz numbers and the lattice thermal conductivities from the phonon vibrations were used. The calculated ZT values seem to be appreciable for high-temperature applications considering the materials’ stability factor and the temperature range within the optimum electron carrier concentration of 1021 cm–3. Although the lattice thermal conductivities are higher, which decrease the values of ZT, considering the ultrahigh power factors instead of the ZT factor could be the right choice for high-temperature thermoelectric applications.