Effectiveness of nanoinclusions for reducing bipolar effects in thermoelectric materials

Bipolar carrier transport is often a limiting factor in the thermoelectric efficiency of narrow bandgap materials (such as Bi2Te3 and PbTe) at high temperatures due to the introduction of an additional term to the thermal conductivity and a reduction in the Seebeck coefficient. In this work, we present a theoretical investigation into the ability of nanoinclusions to reduce the detrimental effect of bipolar transport. Using the quantum mechanical non-equilibrium Green's function (NEGF) transport formalism, we simulate electronic transport through two-dimensional systems containing densely packed nanoinclusions, separated by distances similar to the electron mean-free-path. Specifically, considering an n-type material, where the bipolar effect comes from the valence band, we insert nanoinclusions that impose potential barriers only for the minority holes. We then extract the material's electrical conductivity, Seebeck coefficient, and electronic thermal conductivity including its bipolar contribution. We show that nanoinclusions can indeed have some success in reducing the minority carrier transport and the bipolar effect on both the electronic thermal conductivity and the Seebeck coefficient. The benefits from reducing the bipolar conductivity are larger the more conductive the minority band is to begin with (larger hole mean-free-path in particular), as expected. Interestingly, however, the benefits on the Seebeck coefficient and the power factor are even more pronounced not only when the minority mean-free-path is large, but when it is larger compared to the majority conduction band mean-free-path. Finally, we extract an overall estimate for the benefits that nanoinclusions can have on the ZT figure of merit.