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Ab initio modeling of electronic transport properties: a structural informer (Abstract/Poster in rivista)

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Ab initio modeling of electronic transport properties: a structural informer (Abstract/Poster in rivista) (literal)

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Cenedese, S.; Bertini, L.; Gatti, C. (2005)
Ab initio modeling of electronic transport properties: a structural informer
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Functional materials often need to be structurally adjusted for optimizing their relevant properties. In the case of a thermoelectric (TE) material, the original atomic composition and structure is modified to enhance its figure of merit Z·T=T·(S2?/?), where the Seebeck coefficient S, the electrical and thermal conductivity ? and ? are the material's transport properties. Doping is a common line of attack to optimize a TE material, and the relationship between the possible structural outcomes and the related transport properties, upon doping, may serve as a guidance to rationalize this empirical Z·T improvement procedure. Recently [1] it has been shown that the ab-initio calculated electronic transport (ET) 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. The case of X-doped (X=Te, Sn, Fe, alkaline earth metal) CoSb3 is as an interesting example of the ability of this approach to enlighten the effects the structural modifications have on a potentially highly performing TE material, especially when experiments are unable to recover detailed information on the geometric and electronic structure. [ 1 ] L. Bertini and C. Gatti, J. Chem. Phys., 2004, 121, 8983. (literal)

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