Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties

摘要: Many thermoelectric materials are multicomponent systems that exhibit chemical ordering, which can affect both thermodynamic and transport properties. Here, we address the coupling between order performance in case of a prototypical inorganic clathrate (Ba8Ga16Ge30) using combination density functional Boltzmann theory as well alloy cluster expansions Monte Carlo simulations. The calculations describe experimentally observed site occupancy factors reproduce experimental data for coefficients. By inverting expansion, demonstrate power factor be increased by more than 60% certain ordering patterns involve reducing number trivalent species on 6c Wyckoff site. This enhancement is traced to specific features electronic band structure. approach taken present work readily adapted other enables very general form structure engineerin...