ABSTRACT: First-principles studies within Density-Functional Theory (DFT) are an invaluable tool in materials modelling as they can elucidate atomic-scale mechanisms that account for available experimental data, but also guide experiments in new directions with respect to basic research and technological advances. The talk will highlight this dual role of DFT calculations using as testbeds a number of emerging materials with clear potential for various applications. First, we will showcase the synergy between theory and experiment in recent studies that have proposed inorganic semiconductors with less common stoichiometry for use in key electronic technologies, including record-breaking solar cells. Then, we will explain how these materials can also act as a springboard for the development of a whole new family of two-dimensional (2D) systems. The talk will conclude with a potpourri of other recent DFT predictions for novel 2D materials with intriguing properties, such as Dirac-like cones, half-metallicity and complex magnetism.
BIOGRAPHY: Dr. Leonidas Tsetseris received a Bachelor’s degree in Physics from the Aristotle University of Thessaloniki (Greece), Master’s and PhD (2000) degrees in Physics from the University of Illinois at Urbana-Champaign (USA). He then worked as a research associate and research assistant professor at the Max-Planck Institute for Solid State Research in Stuttgart (Germany) and at the Department of Physics and Astronomy at Vanderbilt University (Nashville, USA). In 2010, he joined the Department of Physics of the National Technical University of Athens, where he currently serves as an Associate Professor. His field of expertise is computational condensed matter physics and materials science with extensive experience on density-functional theory calculations for various types of materials as components in state-of-the-art devices, such as graphene and other carbon-based nanomaterials, two-dimensional materials, novel organic and inorganic semiconductors and functional oxides. In 2016 he was named as one of ten Outstanding Reviewers for the journal Physical Chemistry Chemical Physics (published by the Royal Society of Chemistry).