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.

arXiv comment5 pages, 3 figures

References in corpus (15)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• Observation of a topological 3D Dirac semimetal phase in high-mobility Cd3As2
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Enhanced Thermoelectric Performance and Anomalous Seebeck Effects in Topological Insulators
• Quantum effects in the thermoelectric power factor of low-dimensional semiconductors
• Diameter dependence of thermoelectric power of semiconducting carbon nanotubes
• Thermoelectric quantum oscillations in ZrSiS
• Anomalous thermoelectric effects of ZrTe${}_5$ in and beyond the quantum limit
• Bipolar Conduction is the Origin of the Electronic Transition in Pentatellurides: Metallic vs. Semiconducting Behavior
• Fermi surface complexity, effective mass, and conduction band alignment in n-type thermoelectric Mg3Sb2-xBix from first principles calculations
• Excitonic Instability and Pseudogap Formation in Nodal Line Semimetal ZrSiS
• A single nodal loop of accidental degeneracies in minimal symmetry: triclinic CaAs${}_3$
• Optimal band gap for improved thermoelectric performance of two-dimensional Dirac materials
• Universal curve of optimum thermoelectric figures of merit for bulk and low-dimensional semiconductors

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