Hole-doped cobalt-based Heusler phases as prospective high-performance high-temperature thermoelectrics

Abstract

Materials design based on first-principles electronic calculations has proven a fruitful strategy to identify new thermoelectric materials with a favorable figure of merit. Recent electronic structure calculations predict that in cobalt-based half-Heusler systems a power factor higher than in CoTiSb can be achieved upon p-type doping of CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn. Here, using a first-principles approach and semi-classical Boltzmann transport theory, we investigate the electrical and thermal transport properties of these materials. The calculated thermal conductivity at room temperature of all the systems is lower than that of CoTiSb, with CoMoIn and CoWIn having an almost 3-fold lower thermal conductivity than CoTiSb. We also provide conservative estimates of the figure of merit for these systems which all turn out to be higher than in CoTiSb and to have a maximum value for CoWIn.

arXiv comment4 pages, 3 figures and 1 table

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• BoltzTraP. A code for calculating band-structure dependent quantities
• Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
• Recent Advances in Nanostructured Thermoelectric Half-Heusler Compounds
• Ab initio variational approach for evaluating lattice thermal conductivity
• Anharmonic properties from a generalized third order ab~initio approach: theory and applications to graphite and graphene

Cited by in corpus (3)

• FeTaSb and FeMnTiSb as promising thermoelectric materials: An ab initio approach
• First-principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys
• Electronic Structure and Thermoelectric Properties of Half-Heusler Alloys NiTZ