Thermoelectric inorganic nanomaterials
Title: Thermoelectric inorganic nanomaterials
SNIC Project: SNIC 2019/3-684
Project Type: SNIC Medium Compute
Principal Investigator: Alberto Vomiero <>
Affiliation: Luleå tekniska universitet
Duration: 2020-01-01 – 2021-01-01
Classification: 10304


Thermoelectric materials display an interesting combination of physical properties and comes in many forms and shapes. In these materials, thermoelectric effects are used to create electricity from a thermal gradient (via the Seebeck effect) or to create a thermal gradient from an electric current (via the Peltier effect). The efficiency of a thermoelectric material is governed by the figure of merit ZT, which intricately depends on the Seebeck coefficient, electronic conductivity and the thermal conductivity. The goal in thermoelectric research is to find materials that provide high figure of merits. In order to obtain an understanding of the thermoelectric properties of a material it is required to calculate all properties involved in the figure of merit. The electric properties (the Seebeck coefficient and the electronic conductivity) can be calculated using, for example, the Boltztrap2 code; while the thermal conductivity can be calculated using, for example, TDEP or ShengBTE. We will perform both of these types of calculations within this project. This project is in part a continuation of a previous project which was focused on the development of polymer-based thermoelectric materials (SNIC 2018/3-515). However, most of the resources of the present proposal will be used to investigate the thermoelectric properties of BiCuSeO. This compound has a very low thermal conductivity and focus have been directed towards improving the electric transport properties of this compound. We will here focus on specific doping of BiCuSeO; initially by replacing Bi with Y, Nb and P, and thereafter also performing other substitutions. In order to maintain the favourable properties of BiCuSeO, the dopant concentrations cannot be too large and we are, therefore, limited to rather small concentrations of dopants.