Ab initio crystal structure search and modeling of new oxide-based thermoelectric materials
Title: Ab initio crystal structure search and modeling of new oxide-based thermoelectric materials
SNIC Project: SNIC 2019/3-450
Project Type: SNIC Medium Compute
Principal Investigator: Isabella Concina <isabella.concina@ltu.se>
Affiliation: Luleå tekniska universitet
Duration: 2019-09-01 – 2020-09-01
Classification: 10304
Homepage: https://www.ltu.se/research/subjects/Experimentell-fysik/Nyheter-och-aktuellt


The applicant Isabella Concina joined the Experimental Physics group at Luleå University of Technology (LTU) in March 2015, as part of the Division of Materials Science. Her research focuses on the development of new advanced metal-oxide nanostructures for advanced applications. Of special interest is the new class of highly efficient materials, called oxiselenides (RE2O2Se). This new class of materials is multiple component systems consisting of several compounds such as metallic oxides, chalcogenides, and semiconductors. Oxiselenides show superior transport properties including high electrical conductivity, high Seebeck coefficient, good stability, oxidation resistance and no toxicity over conventional alloys, especially at elevated temperatures. For this project studies of new oxiselenides will be done by combining theoretical modeling and experiments. The experimental part carried out by Post-Doc Khabib Yusupov (Experimental Physics Materials, LTU), visiting master student Daria Pankratova (NUST MISiS), PhD student Andrey Novitsky (NUST MISiS, collaboration in Russia) and the theoretical modeling by Post-Doc Mikael Rasander (Applied Physics, LTU) and Post-Doc Khabib Yusupov (Experimental Physics Materials, LTU). The theoretical part will focus on modeling of Oxiselenides at the atomic level using Density Functional Theory (DFT). Crystal structures for new the material will be predicted from different chemical compositions using DFT together with BoltzTrap 2 (BT2) software. BT2 can simulate transport properties (electrical conductivity, Seebeck coefficient, etc.) basing on the output file from VASP. By combining theoretical modeling and experiments we aim to increase the understanding of Oxiselenides, their transport properties, and new compositions achieved by substitution of initial elements.