First-Principles Study of Thermodynamics in Thermoelectric MaterialsPublic
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Thermoelectric materials have attracted widespread attention in recent decades because of their ability to directly convert thermal energy into electrical energy. Given that waste heat is the primary source of lost energy in the world, the implications of developing better thermoelectric materials are both immediate and far-reaching. Admittedly, large progress has been made over past two decades with many novel techniques developed to push the boundary, existing thermoelectric materials still suffer from low efficiencies. To achieve better thermoelectric performance, a better understanding of the thermodynamics in these materials is required. In this thesis, we use first-principles density functional theory (DFT) to investigate the phase stability and ordering, mixing behaviors and phase diagrams of promising thermoelectric materials. With this work, we hope to provide insightful understandings as well as first-principles predictions in thermoelectric materials so as to accelerate the discovery of thermoelectrics with better performance.
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