Electronic fitness function for screening semiconductors as thermoelectric materials

Abstract

We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between $\sigma$ and $S$ based on the complexity of the electronic structures regardless of specific origin (e.g., isosurface corrugation, valley degeneracy, heavy-light bands mixture, valley anisotropy or reduced dimensionality). This function is well suited for application in high throughput screening. We applied this function to 75 different thermoelectric and potential thermoelectric materials including full- and half-Heuslers, binary semiconductors and Zintl phases. We find an efficient screening using this transport function. The EFF identifies known high performance $p$- and $n$-type Zintl phases and half-Heuslers. In addition, we find some previously unstudied phases with superior EFF.

References in corpus (11)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Slater-Pauling Behavior of the Half-Ferromagnetic Full-Heusler Alloys
• Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene
• Calculated thermoelectric properties of La-filled skutterudites
• Ultralow Thermal Conductivity in Full-Heusler Semiconductors
• Electronic Structure, Local Moments and Transport in Fe_2VAl
• High three dimensional thermoelectric performance from low dimensional bands
• Thermoelectric properties of $n$-type SrTiO3
• Enhanced thermoelectric performance in TiNiSn-based half-Heuslers
• Theory of Band Warping and its Effects on Thermoelectronic Transport Properties
• N-Type Oxide Thermoelectrics Via Visual Search Strategies

Cited by in corpus (14)

• Efficient calculation of carrier scattering rates from first principles
• Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts
• Bipolar Conduction is the Origin of the Electronic Transition in Pentatellurides: Metallic vs. Semiconducting Behavior
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Properties of the ferroelectric visible light absorbing semiconductors: Sn${}_2$P${}_2$S${}_6$ and Sn${}_2$P${}_2$Se${}_6$
• Tunability of electronic and optical properties of the Ba-Zr-S system via dimensional reduction
• High Performance Ternary Alkali Nitrides for Renewable Energy Applications
• Ferromagnetism in a Semiconductor with Mobile Carriers via Low-Level Nonmagnetic Doping
• Optical and Electronic Properties of Doped $p$-type CuI: Explanation of Transparent Conductivity from First Principles
• DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material
• Bonding Hierarchy and Coordination Interaction Leading to High Thermoelectricity in Wide Bandgap TlAgI2
• The role of electronic bandstructure shape in improving the thermoelectric power factor of complex materials
• Possibility of n-type doping in CaAl${}_2$Si${}_2$-type Zintl phase compound CaZn${}_2{X}_2$ ($X$ = As, P)
• Active learning and element embedding approach in neural networks for infinite-layer versus perovskite oxides