Abstract
State-of-the-art density functional theory is used to demonstrate that LaZnOP and LaZnOAs have great potential as earth-abundant p-type thermoelectric materials for high-temperature applications.
Highlights
Given the rapidly increasing global demand for clean and renewable energy, any effective decarbonisation strategy must involve maximising the energy efficiency of existing technologies
Thermoelectric generators present a promising opportunity to improve the efficiency of an abundance of processes in applications spanning power generation, transportation, domestic goods, wearable devices powered by heat from the human body, aDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
All density functional theory (DFT) calculations were performed within the Vienna Ab initio Simulation Package,[57,58,59,60] using projector augmented-wave (PAW) pseudopotential method to account for interactions between core and valence electrons.[61,62]
Summary
Given the rapidly increasing global demand for clean and renewable energy, any effective decarbonisation strategy must involve maximising the energy efficiency of existing technologies. Thermal energy is an unavoidable product of myriad processes, with 52% of energy input globally estimated to be lost as waste heat, signi cantly increasing global energy consumption.[1,2] As such, waste-heat harvesting presents a promising opportunity to generate clean energy, through effective utilisation of some of the massive amount of thermal energy currently wasted to the environment.[3,4] The thermoelectric effect describes the ability of a material to directly and reversibly generate electricity when subject to a thermal temperature gradient, with no moving parts or waste products.[5] Thermoelectric generators present a promising opportunity to improve the efficiency of an abundance of processes in applications spanning power generation, transportation, domestic goods, wearable devices powered by heat from the human body, The efficacy of a thermoelectric material is measured using the dimensionless thermoelectric gure of merit ZT, given by ZT 1⁄4 a2sT (1). For a thermoelectric material to obtain a high ZT it must have a high power factor (a2s) and low thermal conductivity, a non-trivial requirement which is complicated through the interdependence of the Seebeck coefficient, electrical conductivity and the electronic contribution to thermal conductivity through the concentration of charge carriers in a system.[3,12] To this end, intelligent design principles have been explored to identify novel materials with inherently low lattice thermal conductivity and high electrical conductivity.[12,13,14,15] The “phonon-glass electron-crystal” (PGEC) concept put forth by Slack[16] focussed thermoelectric research towards materials with complex crystal structures that facilitate the transport of charge carriers (electron-crystal), but are poor conductors of heat (phononglass).[17,18,19,20] In addition, processing methods including doping, nanostructuring and alloying have been successfully employed to improve the inherent thermal and electrical properties of materials, to increase thermoelectric efficiencies.[21,22,23]
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