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Thermoelectric devices can directly convert waste heat into electricity,which makes them an important clean energy technology. The underlying materialsperformance can be evaluated by the dimensionless figure of merit ZT. Metalhalides are attractive candidates due to their chemical flexibility and ease ofprocessing; however, the maximum ZT realized (ZT = 0.15) falls far below thelevel needed for commercialization (ZT > 1). Using a first-principles procedurewe assess the thermoelectric potential of copper halide CsCu2I3, which features1D Cu-I connectivity. The n-type crystal is predicted to exhibit a maximum ZTof 2.2 at 600 K along the b-axis. The strong phonon anharmonicity of thissystem is shown by locally stable non-centrosymmetric Amm2 structures that areaveraged to form the observed centrosymmetric Cmcm space group. Our workprovides insights into the structure-property relations in metal halidethermoelectrics and suggests a path forward to engineer higher-performanceheat-to-electricity conversion.

Metal halide thermoelectrics: prediction of high-performance CsCu2I3