Objective

Project resume:

The identification of alternative and renewable sources of energy is one of the most important challenges that modern society faces, and has become more urgent and intense in the past few years. One of the most promising technologies is that of thermoelectric (TE) devices, which allow one to transform heat into electrical energy or vice-versa. Several technological problems still need to be solved before TEs become a competitive energy source. In particular, the efficiency of TE materials will have to be roughly doubled before large-scale applications can be envisaged. New perspectives on TEs have been opened recently by their structuring at the nanoscale. This has allowed experimentalists to obtain impressive efficiencies in thin film samples in the lab, but transfering these new ideas to a nanostructured bulk material suitable for mass production remains a challenge. Theoreticians have played a central role proposing new material and explaining how the intrinsic limits of bulk TE materials can be overcome or bypassed.
The present project aims to study and optimize the TE properties of promising SrTiO₃ based oxides for high temperature TE applications by performing electronic and transport calculations. Engineering the electronic band structure of SrTiO₃ alloys with Nb(V) and that of LaVO₃(KNbO₃) nanostructures embedded in a SrTiO₃ matrix, the project aims to design new oxide materials with high TE efficiency and new ideas which can be used to achieve this high efficiency.

Specific objectives:

O1. Describe at the first-principles level the TE properties of SrTiO₃-based oxides in bulk and alloys of SrTiO₃ with Nb and V (SrTi_1-xNb_xO₃ and SrTi_1-xV_xO₃).

O2. Design of high performance TE SrTiO₃-based oxides using the concept of band structure engineering in the alloys of SrTiO₃ (SrTi_1-xNb_xO₃ and SrTi_1-xV_xO₃) and the nanostructures embedded in a bulk matrix of SrTiO₃ ((SrTiO₃)_m-LaVO₃ and (SrTiO₃)_m-KNbO₃ perovskites).

O3. Describe at the first-principles level the TE properties of Sr(Co)-based AO[ABO₃]_m Ruddlesden-Popper naturally-ordered compounds. Compare their TE properties with those of two-dimensional electron gas (2-DEG) formed in Nb(V):SrTiO₃/SrTiO₃ superlattices (SL).

Donath str, 65-103

Phone: 004-0264-584037 interior 196

Fax: 004-0264-420042

E-mail: Daniel.Bilc@itim-cj.ro

Contact:

INCDTIM