Semi-metals as potential thermoelectric materials: case of HgTe

Abstract

The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In this work, we study HgTe as an example semimetal with competitive thermoelectric properties. We employ ab initio calculations with hybrid exchange-correlation functional to accurately describe the electronic band structure in conjunction with the Boltzmann Transport theory to investigate the electronic transport properties. We show that intrinsic HgTe, a semimetal with large disparity in its electron and hole masses, has a high thermoelectric power factor that is comparable to the best known thermoelectric materials. We also calculate the lattice thermal conductivity using first principles calculations and evaluate the overall figure of merit. Finally, we prepare semi-metallic HgTe samples and we characterize their transport properties. We show that our theoretical calculations agree well with the experimental data

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• Thermoelectric calculations of ring-shaped bands in two-dimensional Bi${}_2$Te${}_3$, Bi${}_2$Se${}_3$ and Sb${}_2$Te${}_3$: a comparison of simple scattering approximations
• Spin-tunable thermoelectric performance in monolayer chromium pnictides
• Experimental and computational approaches to study the high temperature thermoelectric properties of novel topological semimetal CoSi
• Thermoelectric response of nodal-line semimetals: probe of the Fermi surface topology
• Band-selective Plasmonic Polaron in Thermoelectric Semimetal Ta${}_2$PdSe${}_6$ with ultra-high power factor
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