Year: 2010
Type: article
Abstract: We investigate the effect of O impurities on the thermoelectric properties of ZnSe from a combination of first-principles and analytic calculations. It is demonstrated that dilute amounts of O impurities introduce peaks in the density of states (DOS) above the conduction band minimum, and that the charge density near the DOS peaks is substantially attracted toward O atoms due to their high electronegativity. The impurity-induced peaks in the DOS result in a sharp increase of the room-temperature Seebeck coefficient and power factor from those of O-free ZnSe by a factor of 30 and 180, respectively. Furthermore, this effect is found to be absent when the impurity electronegativity well matches the host that it substitutes. The results suggest that highly electronegativity-mismatched alloys can be designed for high performance thermoelectric applications.
Source: Physical Review Letters
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2024849888