Seminar "Elemental 2D materials beyond graphene: Insights from computational theory"
Title: Elemental 2D materials beyond graphene: Insights from computational theory
The presentation gives an overview of ab-initio calculations addressing the thermoelectric performance of MXenes. Specific examples include a comparison of Ti2CO2, Zr2CO2, and Hf2CO2 in order to evaluate the role of the metal atom. The lattice thermal conductivity is demonstrated to grow along the series Ti-Zr-Hf in the temperature range 300-700 K, resulting in the highest figure of merit in the case of Ti2CO2. Flat conduction bands promote the thermopower in the case of n-doping. Functionalization effects are studied for Sc2C, which is semiconducting for various functional groups, including O, F, and OH. The lowest lattice thermal conductivity is found for OH functionalization. Despite a relatively low thermopower, Sc2C(OH)2 therefore and due to a high electrical conductivity can be interesting for intermediate-temperature thermoelectric applications.
Dr. Schwingenschlögl is a Professor of Materials Science & Engineering at King Abdullah University of Science and Technology (KAUST). His research interests in condensed matter physics and first-principles materials modeling focus on two-dimensional materials, interface and defect physics, correlated materials, thermoelectric materials, metal-ion batteries, nanoparticles, and quantum transport. Dr. Schwingenschlögl joined KAUST as founding faculty member in 2008, having previously worked at the International Center of Condensed Matter Physics in Brasilia, Brazil, and the Universität Augsburg in Germany.