Strong interlayer interactions in two-dimensional pnictogen-based homo- and heterobilayers

Principal investigator

Roland Gillen, College of Engineering, Swansea University, United Kingdom

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Abstract

The strong interaction between bilayers of two-dimensional Antimony and Bismuth has a significant effect on their structural and electronic properties, which offers interesting perspectives for materials design. As possible tuning knobs, we will consider (i) manipulation of the twist angle between two materials layers and (ii) homo- and heterostrain, both of which might induce a strong bandgap variation and/or give rise to flat bands or otherwise morphologically-induced electronic states. A related topic will be the properties of heterostructures composed of Antimonene and other 2D materials, which have potential for practical applications, e.g. in photodetectors or as catalysts for water splitting.

Our project is based on simulations using modern theoretical spectroscopy techniques, such as density functional theory and many-body perturbation theory, which give us accurate insight into the structural, electronic and optical properties of materials. This will be complemented with computationally faster, more approximative methods based on machine learning parametrizations.