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First Principles Investigation Of Anomalous Pressure-Dependent Thermal Conductivity Of Chalcopyrites, Loay Flalfy, Denis Music, Ming Hu

Faculty Publications

The effect of compression on the thermal conductivity of CuGaS2, CuInS2, CuInTe2, and AgInTe2 chalcopyrites (space group I-42d) was studied at 300 K using phonon Boltzmann transport equation (BTE) calculations. The thermal conductivity was evaluated by solving the BTE with harmonic and third-order interatomic force constants. The thermal conductivity of CuGaS2 increases with pressure, which is a common behavior. Striking differences occur for the other three compounds. CuInTe2 and AgInTe2 exhibit a drop in the thermal conductivity upon increasing pressure, which is anomalous. AgInTe2 reaches a very low thermal conductivity of 0.2 W·m−1 ·K −1 at 2.6 GPa, being beneficial …