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Projects & Grants

Computational Materials Science of Two Dimensional Crystals and van der Waals Heterostructures
Project Id18-25128S
Main solverMgr. František Karlický, Ph.D.
Period1/2018 - 12/2020
ProviderStandardní projekt GA ČR
AnotationOur proposal is inspired by the current needs of applied research on two-dimensional (2D) materials for flexible and ultrathin functional devices. Within the project, we will study physical properties of 2D materials and their heterostructures like electronic and optical properties including excitonic effects, and, their sensitivity vs. defects and environment. For the presence of delicate interplay of multiple effects in 2D materials, accurate predictions of their properties require accurate and costly many-body methods instead of usual density functional theory, that makes these computations demanding for single-layers and unfeasible for incommensurate van der Waals heterostructures. We will therefore devise and assess less demanding approximate methods that will be used as a tool for computer aided design of new 2D materials with tailored properties for a new-generation of solar cells and functional devices.
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