Comparative first-principles study of antiperovskite oxides and nitrides as thermoelectric material: multiple Dirac cones, low-dimensional band dispersion, and high valley degeneracy
arXiv:1902.03424 · doi:10.1103/PhysRevApplied.12.034009
Abstract
We perform a comparative study on thermoelectric performance of antiperovskite oxides O and nitrides N ( Ca, Sr, Ba; Ge, Sn, Pb; As, Sb, Bi) by means of first-principles calculation. As for the oxides with the cubic structure, CaGeO with a sizable band gap exhibits high thermoelectric performance at high temperatures, while BaPbO with Dirac cones without the gap is favorable at low temperatures. The latter high performance owes to high valley degeneracy including the multiple Dirac cones and the valleys near the and R points. For the nitrides with the cubic structure, insulator with strong quasi-one-dimensionality exhibits high thermoelectric performance. We also find that the orthorhombic structural distortion sometimes sizably enhances thermoelectric performance, especially for BaGeO and SrAsN where the high valley degeneracy is realized in the phase. Our calculation reveals that antioerpvskites offer a fertile playground of various kinds of characteristic electronic structure, which enhance the thermoelectric performance, and provides promising candidates of high-performance thermoelectric materials.
arXiv comment15 pages, 16 figures
References in corpus (26)
- Restoring the density-gradient expansion for exchange in solids and surfaces
- Generalized gradient approximation for solids and their surfaces
- Maximally-localized generalized Wannier functions for composite energy bands
- Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
- Maximally-localized Wannier functions for entangled energy bands
- Phonon-glass electron-crystal thermoelectric clathrates: Experiments and theory
- Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
- Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
- "Pudding mold" band drives large thermopower in NaCoO
- Giant Seebeck coefficient in semiconducting single-wall carbon nanotube film
- Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles
- Topological Crystalline Insulators and Dirac Octets in Anti-perovskites
- Thermoelectric enhancement in PbTe with K, Na co-doping from tuning the interaction of the light and heavy hole valence bands
- Superconductivity in the antiperovskite Dirac-metal oxide SrSnO
- Cage-size control of guest vibration and thermal conductivity in Sr8Ga16Si30-xGex
- Low-lying optical phonon modes in the filled skutterudite CeRu4Sb12
- Three-Dimensional Dirac Electrons at the Fermi Energy in Cubic Inverse Perovskites: Ca_3PbO and its Family
- Thermoelectric Properties of Antiperovskite Calcium Oxides Ca3PbO and Ca3SnO
- Low-Energy Effective Hamiltonian and the Surface States of Ca_3PbO
- Enhanced power factor and reduced Lorenz number in the Wiedemann--Franz law due to pudding mold type band structures
- Temperature- and doping-dependent roles of valleys in thermoelectric performance of SnSe: a first-principles study
- Possible High Thermoelectric Power in Semiconducting Carbon Nanotubes ~A Case Study of Doped One-Dimensional Semiconductors~
- Bipolar thermoelectric effects in semiconducting carbon nanotubes: Description in terms of one-dimensional Dirac electrons
- Prediction of the High Thermoelectric Performance of Pnictogen Dichalcogenide Layered Compounds with Quasi-One-Dimensional Gapped Dirac-like Band Dispersion
- Enhanced thermoelectric performance in Ca substituted Sr3SnO
- Thermoelectric performance of materials with Cu ( S, Se) tetrahedra: Similarities and differences among their low-dimensional electronic structure from first principles