ThermalDFT · Density-Functional Theory for Thermoelectric Phenomena
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2016-10-15 → 2018-10-14
- EU contribution
- €159,461
- Participants
- 1
- Scheme
- MSCA-IF-EF-RI
Lines connect the coordinator with its partners.
Results in brief
Density-Functional Theory for Thermoelectric Phenomena
The development of sustainable energy sources is one of the greatest challenges for our society, because natural resources are scarce. Hence it is of crucial importance to optimize the efficiency of our energy production, for example, by recovering useful energy from waste heat, an unavoidable by-product of energy production processes. Thermoelectric phenomena describe how a heat flow can be converted into an electric current. Hence, if we are able to identify materials which possess good thermoelectric properties they can be potentially used to harness electricity from waste heat. In order to identify suitable materials there are broadly speaking two complementary approaches: 1) We can synthesize various materials and measure their thermoelectric properties. 2) Alternatively we can perform numerical calculations, based on the natural laws of quantum physics, in order to predict thermoelectric properties of candidate materials. Experimental synthesis and characterization is an expensive endeavor. Accordingly, it is of great importance to steer the experimental efforts by scouting out materials using numerical simulations. The goal of this project was to provide the necessary tools for a description of thermoelectric devices based on their microscopic structure. We pushed forward the development and implementation of a theoretical framework dubbed thermal DFT. The core idea of thermal DFT is to address charge and energy (or heat) degree of freedoms on the same footing, which is crucial for addressing thermoelectric phenomena. Two important aspects had to be considered for the numerical implementation of the thermal DFT framework: 1) The construction of physically sound approximations which take the electron-electron interaction into account. 2) The conception of efficient computer codes. Both aspects have been addressed within this project.
Data: CORDIS, © European Union
Project objective
The development of sustainable energy sources poses a great challenge for our society. Due to the scarcity of natural resources it is of crucial importance to optimize the efficiency of our energy production. Virtually every energy generation process is accompanied with the generation of waste heat, for example in the form of plumes from power plants. Even if only part of this waste heat is transformed into useful energy the overall efficiency of energy production is increased. In recent years there has been renewed interest in thermoelectric phenomena, due to their potential impact on designing new devices capable of converting waste heat into electricity. Furthermore, it has become evident that nanoscale devices, which implement their functionality at the level of single molecules, potentially offer a much enhanced efficiency for the conversion of heat to electricity compared to bulk materials.This project aims at providing the necessary tools to describe the efficiency of nanoscale thermoelectric devices based on their microscopic structure. To this end a density-functional theory (DFT), dubbed thermal DFT, is developed. The innovation of thermal DFT is to address charge and energy (or heat) degree of freedoms on the same footing, which is crucial for addressing thermoelectric phenomena. It will allow to predict the thermoelectric properties of molecular devices by numerical simulations. This can dramatically reduce the money and time spent in the experimental search for highly efficient thermoelectric devices by selecting materials with promising thermoelectric transport coefficients. Within this project the approximations required for a numerical implementation of the theoretical thermal DFT framework are derived. In addition, thermal DFT will be numerically implemented and benchmarked against available experimental data on the thermoelectric transport coefficients of molecular junctions.
Original text from CORDIS.
Participants
- MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV · MUNCHENCoordinatorGermany
Links
Data: CORDIS, © European Union