Enhanced thermoelectric performance by van Hove singularities in the density of states of type-II nodal-line semimetals

Abstract

The effects of the unique density of states (DOS) of a topological type-II nodal-line semimetal (NLS) on its thermoelectric (TE) transport properties are investigated through a combination of semi-analytical and first-principles methods with "spinless Mg$_3$Bi$_2$" as artificial material. The DOS in such a type-II NLS possesses two van Hove singularities near the energy of the nodal line that leads to a large $S$ value compared to the normal metals. Combined with the linear band at the nodal line that gives high electrical conductivity $\sigma$, the type-II NLS can exhibit a relatively high TE power factor ($\text{PF}=S^2\sigma$) at the nodal line. In particular, we find $\text{PF} \sim 60$ $\mu$W/cmK$^2$ at 300 K for the n-type Mg$_3$Bi$_2$ by considering the electron-phonon scattering, in which the relaxation time $\tau$ of carriers can be expressed as $\tau\propto\text{DOS}^{-1}$ for the type-II NLS. Furthermore, we optimize parameters for the TE power factor of type-II NLSs in general by adopting the two-band model with the DOS-dependent relaxation time approximation. Our results suggest the type-II NLSs as a potential class of high-performance TE materials among metals and semimetals, which are traditionally considered not good TE materials compared to semiconductors.