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.