Ab-initio modeling of electronic transport properties in filled (Ca, Sr, Ba) and framework substituted (Fe) cobalt antimonides. (Comunicazione a convegno)

Type

• Comunicazione a convegno (Classe)
• Prodotto della ricerca (Classe)

Label

• Ab-initio modeling of electronic transport properties in filled (Ca, Sr, Ba) and framework substituted (Fe) cobalt antimonides. (Comunicazione a convegno) (literal)

Anno

• 2005-01-01T00:00:00+01:00 (literal)

Alternative label

• Cenedese, S.; Bertini, L.; Gatti, C. (2005)
  Ab-initio modeling of electronic transport properties in filled (Ca, Sr, Ba) and framework substituted (Fe) cobalt antimonides.
  in 3rd European Conference on Thermoelectrics (ECT05), Nancy, Nancy, France, 1-2 Settembre 2005
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Cenedese, S.; Bertini, L.; Gatti, C. (literal)

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• ECT05 Program&abstracts, O9 contributo selezionato come conferenza orale (20') tenuta da Simone Cenedese (literal)

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• 15’ communication delivered by Cenedese, S. (literal)

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• The discovery of new and efficient thermoelectric (TE) materials is subdued to the optimization of the properties defining their figures of merit ZT. Skutterudites have revealed to be good reference materials which can be structurally modified in order to enhance the ZT. One of the most common strategy to achieve this goal is through doping, even though the characterization of the resulting materials is quite a tricky task. Recently, it has been shown that the ab-initio calculated electronic transport properties are useful structural informers for the doped semiconductor crystalline systems since these properties are rather sensitive to the location, the chemical nature and the concentration of the dopant atom. This fact establishes the ab-initio modeling as a particularly suited approach to assist the TE materials optimization. In this work we show the results obtained calculating the electronic transport properties of filled AExCo4Sb12 (AE = Ca, Sr, Ba). The calculations allow us to highlight the general trends in the electronic structure, the electronic transport properties and the optimal doping levels along the alkaline-earth metal series. We then relate these trends to intertwined aspects like the electron donor aptitude of the metal atoms through the series, their capability of supplying electronic states around the Fermi energy level and their ability to retain a sizeable band gap in the filled systems. (literal)

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• CNR-ISTM, via Golgi 19, 20133 Milano (literal)

Titolo

• Ab-initio modeling of electronic transport properties in filled (Ca, Sr, Ba) and framework substituted (Fe) cobalt antimonides. (literal)

Abstract

• allegato (literal)

Prodotto di

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR

• CARLO EDOARDO GATTI (Persona)

Incoming links:

Prodotto

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)