Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering

Abstract

Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing electronic transport properties is described, which achieves good accuracy and transferability while greatly reducing complexity and computation cost compared to the existing methods. The first-principles calculations of the electron-phonon coupling demonstrate that the energy dependence of the electron relaxation time varies significantly with chemical composition and carrier concentration, suggesting that it is necessary to go beyond the commonly used approximations to screen and optimize materials' composition, carrier concentration, and microstructure. The new method is verified using high accuracy computations and validated with experimental data before applying it to screen and discover promising compositions in the space of half-Heusler alloys. By analyzing data trends the effective electron mass is identified as the single best general descriptor determining material's performance. The Lorenz number is computed from first principles and the universality of the Wiedemann-Franz law in thermoelectrics is discussed.

This is the pre-peer reviewed version of the following article: Adv. Energy Mater. 2018, 1800246, which has been published in final form at doi:10.1002/aenm.201800246. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving

References in corpus (18)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• BoltzTraP. A code for calculating band-structure dependent quantities
• First-principles study of the phonon-limited mobility in n-type single-layer MoS2
• Electron-phonon interactions and related physical properties of metals from linear-response theory
• EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions
• Intrinsic Electrical Transport Properties of Monolayer Silicene and MoS2 from First Principles
• BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study
• Calculated thermoelectric properties of La-filled skutterudites
• Hinge-like structure induced unusual properties of black phosphorus and new strategies to improve the thermoelectric performance
• First Principles Analysis of Electron-Phonon Interaction in Graphene
• Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
• First-Principles Simulation of Electron Mean-Free-Path Spectra and Thermoelectric Properties in Silicon
• First Principles explanation of the positive Seebeck coefficient of lithium
• Thermoelectric transport properties of silicon: Towards an ab initio approach
• Deformation Potentials and Electron-Phonon Coupling in Silicon Nanowires
• Lorenz function of Bi${}_2$Te${}_3$/Sb${}_2$Te${}_3$ superlattices

Cited by in corpus (28)

• Efficient calculation of carrier scattering rates from first principles
• First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
• Why Two-Dimensional Semiconductors Generally Have Low Electron Mobility
• Thermoelectric properties of semimetals
• Characterization of rattling in relation to thermal conductivity: ordered half-Heusler semiconductors
• Data-driven Discovery of 3D and 2D Thermoelectric Materials
• Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles
• Material Descriptors for the Discovery of Efficient Thermoelectrics
• Phoebe: a High-Performance Framework for Solving Phonon and Electron Boltzmann Transport Equations
• Electron and Hole Mobility of SnO2 from Full-Band Electron-Phonon and Ionized Impurity Scattering Computations
• A high throughput search of efficient thermoelectric half-Heusler compounds
• Thermoelectric transport trends in group 4 half-Heusler alloys
• Anomalous thermoelectric transport phenomena from interband electron-phonon scattering
• First-principles prediction of extraordinary thermoelectric efficiency in superionic Li2SnX3(X=S,Se)
• Effect of electron-phonon scattering, pressure and alloying on the thermoelectric performance of TmCu${}_3$Ch${}_4$ (Tm=V, Nb, Ta; Ch=S, Se, Te)
• Analysis of simple scattering models on the thermoelectric performance of analytical electron dispersions
• First-principles prediction of Structural Stability and Thermoelectric Properties of SrGaSnH
• Low-temperature acanthite-like phase of Cu${}_2$S: A first-principles study on electronic and transport properties
• Effect of Bi-substitution on Structural Stability and Improved Thermoelectric Performance of p-type Half-Heusler TaSbRu: A First-principles Study
• Electronic transport computation in thermoelectric materials: From ab initio scattering rates to nanostructures
• The role of electronic bandstructure shape in improving the thermoelectric power factor of complex materials
• Electron-phonon coupling and mobility modeling in organic semiconductors: method and application to tetracene polymorphs
• Extraordinary thermoelectric performance of ABaX compared to Bi${}_2$Te${}_3$
• Acoustic phonon-restricted four-phonon interactions: Impact on thermal and thermoelectric transport in monolayer h-NbN
• Carrier scattering considerations and thermoelectric power factors of half-Heuslers
• Looking for new thermoelectric materials among the TMX intermetallics using high-throughput calculations
• Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics
• Screening Promising Thermoelectric Materials in Binary Chalcogenides through High-Throughput Computations