Title: Exploring 2D materials with theory and simulation
Abstract
Two-dimensional (2D) materials of atomic thickness exhibit interesting physics and show great promise in electronics, optoelectronics, quantum technologies, catalysis, clean energy and environment applications. Beyond graphene, many 2D materials with diverse electronic properties are being intensively explored. Layer by layer stacking of monolayers gives rise to van der Waals heterostructures of nanometer thickness and clean interfaces. Our “Quantum Theory of Materials” group and several local, experimental, research groups are studying such 2D materials, varying from insulating hexagonal boron nitride to semiconducting transition metal dichalcogenides and superconducting iron selenide. Electronic properties are strongly affected by strain, nanostructuring, structural and chemical defects, disorder, generating a wide range of 2D nanostructures with novel features, possibilities and challenges. Theory and simulation play a crucial role in answering emerging fundamental questions and identifying candidate materials with properties tailored for specific applications. First-principles calculations for the solution of the quantum mechanical problem are the main tool for atomic-scale understanding of these materials but face serious challenges in non-periodic and multi-component systems. We will present our theoretical and computational approaches for overcoming such challenges, making useful predictions, thus assisting and, sometimes, guiding experiments. After presenting some of our recent results, both purely theoretical/computational and within collaborations with experimental groups, we will briefly discuss efforts to combine theory, multi-scale modeling/simulation, and machine learning to accelerate progress in fundamental and applied aspects of 2D materials research
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