Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals

Abstract

Electron-phonon interaction (EPI) is presumably detrimental for thermoelectric performance in semiconductors because it limits carrier mobility. Here we show that enhanced EPI with strong energy dependence offers an intrinsic pathway to significant increase in the Seebeck coefficient and the thermoelectric power factor, particularly in the context of two-dimensional (2D) graphene-like Dirac bands. The increase is realized by enabling electron energy filtering through preferential scattering of electron/hole carriers. We prove this concept by implementing state-of-the-art first-principles computational methods with explicit treatment of EPI for a 2D gapless MoS${}_2$ allotrope, which has both massless Dirac bands and a heavy-fermion state that acts as the filter. We determine that the optimal location of the heavy state and hence the onset of the filtering process is at the Dirac point. Our study opens a new avenue for attaining ultrahigh power factors via engineering the EPI in graphene-like semimetals or identifying new compounds that intrinsically possess the featured electronic structure.

References in corpus (42)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Two-Dimensional Gas of Massless Dirac Fermions in Graphene
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Phonons and related properties of extended systems from density-functional perturbation theory
• Boron nitride substrates for high-quality graphene electronics
• BoltzTraP. A code for calculating band-structure dependent quantities
• Maximally-localized generalized Wannier functions for composite energy bands
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Optimized norm-conserving Vanderbilt pseudopotentials
• Maximally localized Wannier functions: Theory and applications
• Maximally-localized Wannier functions for entangled energy bands
• Electron-phonon interactions from first principles
• Observation of Electron-Hole Puddles in Graphene Using a Scanning Single Electron Transistor
• Charged Impurity Scattering in Graphene
• Atomic Structure of Graphene on SiO2
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Thermoelectric and Magnetothermoelectric Transport Measurements of Graphene
• EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions
• Multiple types of topological fermions in transition metal silicides
• Large Fermi Arcs in Unconventional Weyl Semimetal RhSi
• New classes of chiral topological nodes with non-contractible surface Fermi arcs in CoSi
• Enhanced Thermoelectric Performance and Anomalous Seebeck Effects in Topological Insulators
• Fröhlich electron-phonon vertex from first principles
• Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study
• Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
• Observation of Chiral Fermions with a Large Topological Charge and and Associated Fermi-Arc Surface States in CoSi
• Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States
• Ab initio Electron Mobility and Polar Phonon Scattering in GaAs
• Enhanced Thermoelectric Power in Graphene: Violation of the Mott Relation By Inelastic Scattering
• High Thermoelectric Power Factor in Graphene/hBN Devices
• Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
• Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
• First-Principles Simulation of Electron Mean-Free-Path Spectra and Thermoelectric Properties in Silicon
• First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs
• High three dimensional thermoelectric performance from low dimensional bands
• Mobility of 2D materials from first principles in an accurate and automated framework
• A Gapless MoS${}_2$ Allotrope Possessing Both Massless Dirac and Heavy Fermions
• Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion
• High $n$-type thermoelectric power factor and efficiency in Ba${}_2$BiAu from a highly dispersive band
• Magneto-transport phenomena in p-doped diamond from first principles
• Double Kagome bands in a two-dimensional phosphorus carbide P2C3
• Phonon-drag effects on thermoelectric power

Cited by in corpus (4)

• Moiré optical phonons dancing with heavy electrons in magic-angle twisted bilayer graphene
• Electron-hole dichotomy and enhancement of thermoelectric power factor by electron-hole-asymmetric relaxation time: a model study on a two-valley system with strong intervalley scattering
• Globally Optimal Band Structure for Thermoelectrics in Realistic Systems
• Valley-dependent electron-phonon scattering in thermoelectric semimetal Ta${}_2$PdSe${}_6$