Complex borides based on AlLiB14 as high-temperature thermoelectric compounds.

AlLiB14 is examined as a potential high-temperature thermoelectric material. First-principles methods are used to investigate the thermoelectric behavior and it is found to have a band gap of 2.13 eV, and an electronic dispersion with characteristic indicative of having a high Seebeck coefficient. Semiclassical Boltzmann transport theory predicts that AlLiB14 will have a Seebeck coefficient greater than 200 μV K(-1), at temperatures near 1000 K and carrier concentrations around 1 × 10(20) cm(-3). Using a elasticity based expression for the thermal conductivity, the thermoelectric figure of merit is approximated to be 0.45 × 10(-3) T at moderate doping levels.