Using first-principles calculations and Boltzmann theory, we explore the feasibility to maximize the thermoelectric figure of merit (ZT) of topological insulator Bi2Te3 films in the few-quintuple layer regime. We discover that the delicate competitions between the surface and bulk contributions, coupled with the overall quantum size effects, lead to a novel and generic non-monotonous dependence of ZT on the film thickness... (read more)
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