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DS: Fachverband Dünne Schichten

DS 22: 2D semiconductors and van der Waals heterostructures V (joint session HL/DS/O)

DS 22.9: Vortrag

Mittwoch, 18. März 2020, 12:00–12:15, POT 81

Investigation of one-dimensional materials — •Hadeel Moustafa, Peter Larsen, Morten Gjerding, and Karsten Jacobsen — Technical University of Denmark (DTU), department of physics.

1D materials are an interesting subset of materials with promising applications in batteries, photonic crystals and as electronic interconnects. 1D materials also present the possibility of combining them with other 1D materials or higher dimensional materials to create new hetero-structures with novel physical properties. Another potential application could be in heterogeneous catalysis, where the restricted geometry of 1D materials might lead to new types of atomic sites with different chemical characteristics. We identify potential 1D materials through a screening procedure applied to the ICSD and the COD. We employ the dimensionality scoring parameter defined in ref [1], which is based exclusively on the atomic geometry. The algorithm extract one-dimensional components from periodic three-dimensional crystals. So far around 300 compounds have been studied. Their basic properties like atomic structure, stability (heat of formation and convex hull), band structure, density of states and work function have been calculated. They are furthermore characterized using symmetry and grouped together using a clustering algorithm based on the root-mean-square-distance. In the future we expect to construct new potential 1D materials by element substitution in the constructed database. [1] http://doi.org/10.1103/PhysRevMaterials.3.03400.