Effect of Density-of-States Effective Mass on Transport Properties of Two Converging Valence Bands

Band convergence is known to be effective in improving thermoelectric performance by increasing the Seebeck coefficient without significantly reducing electrical conductivity. Decoupling of the Seebeck coefficient and electrical conductivity in converged bands is the key requirement. Yet, the degree of decoupling depends on the band parameters of the converging bands. Herein, we report theoretical transport properties of two valence bands as their energy difference changes from 0.25 eV to 0 eV. In order to demonstrate the effect of band parameters in transport, we first conducted calculations for the case where the two bands have the same parameters. Then, we conducted the same calculation by doubling the density-of-states effective mass of one valence band. Given that there are two bands, each band's effective mass was doubled one at a time while the other band's effective mass remained constant. We found that the decoupling was strongest when the bands participating in convergence had the same band parameters.